FMO DATABASE

FMODB ID: YY262

Calculation Name: 1B35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: A

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3080293.660166
FMO2-HF: Nuclear repulsion	2978276.925564
FMO2-HF: Total energy	-102016.734603
FMO2-MP2: Total energy	-102310.975314

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:VAL)

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

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.
-5.465	-7.252	9.816	-4.26	-3.769	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.032

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	GLY	0	-0.010	-0.012	3.817	0.695	2.572	-0.023	-0.942	-0.913	0.001
4	A	4	GLU	-1	-0.952	-0.976	6.046	-0.338	-0.338	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.925	-0.963	7.559	-0.613	-0.613	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.028	-0.011	1.836	-5.392	-9.626	9.829	-3.232	-2.363	-0.034
7	A	7	GLN	0	-0.033	-0.004	5.698	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.022	0.012	7.926	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.029	10.588	0.055	0.055	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.940	0.961	14.281	0.227	0.227	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.009	-0.019	16.965	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.814	-0.908	13.640	-0.304	-0.304	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.021	0.016	13.903	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.096	-0.054	15.063	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.073	-0.043	17.311	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.024	-0.005	16.125	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.018	0.008	10.539	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.063	-0.042	9.538	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.034	0.014	4.619	-0.054	0.024	-0.001	-0.003	-0.073	0.000
20	A	20	ILE	0	0.007	0.003	3.477	-0.187	0.229	0.012	-0.080	-0.348	0.000
21	A	21	SER	0	0.030	0.023	4.779	-0.217	-0.141	-0.001	-0.003	-0.072	0.000
22	A	22	ILE	0	0.003	0.004	5.386	0.129	0.129	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.859	-0.926	6.375	0.110	0.110	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.058	-0.026	7.057	0.093	0.093	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.079	-0.047	7.931	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.954	0.974	10.364	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.068	0.041	10.764	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.073	-0.052	13.750	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.016	-0.004	17.547	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.086	0.051	20.853	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.090	0.011	24.593	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.008	0.000	26.807	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.015	0.004	24.539	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.045	0.018	25.481	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.006	0.001	30.143	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.012	-0.005	31.369	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.040	-0.015	31.254	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.055	-0.013	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.042	0.023	33.654	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.962	-0.978	33.740	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.838	0.916	25.695	0.065	0.065	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	0.007	29.949	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.016	-0.027	26.924	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.005	0.002	27.598	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.076	0.034	28.218	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.911	0.945	31.495	0.078	0.078	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.028	0.015	31.953	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.003	-0.006	30.924	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.025	-0.013	34.775	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.812	0.914	37.343	0.058	0.058	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.935	0.986	37.870	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.004	-0.001	41.200	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.011	0.009	43.539	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.020	-0.014	44.434	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.016	-0.020	46.173	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.042	0.019	48.036	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.934	-0.985	49.619	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.007	0.016	51.987	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.016	0.021	54.123	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.013	-0.030	57.247	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.016	0.016	61.022	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.045	-0.005	64.160	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.005	0.003	66.976	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.860	-0.947	68.829	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.012	0.011	70.429	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.016	0.000	64.404	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.057	-0.036	63.062	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.027	0.018	57.943	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.003	0.000	56.668	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.003	-0.013	51.880	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.021	0.023	50.672	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.009	-0.024	48.918	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.010	-0.009	44.697	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.008	0.023	44.334	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	0.013	39.520	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.009	0.013	42.998	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.034	0.018	40.624	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.006	0.005	36.911	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.001	0.005	39.526	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.923	0.944	40.048	0.061	0.061	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.021	-0.003	42.024	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.019	0.007	39.111	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.005	-0.013	41.788	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.020	0.002	41.744	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.055	-0.006	43.838	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.865	0.957	42.215	0.064	0.064	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.038	-0.014	44.615	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.051	-0.036	39.351	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.018	-0.011	40.200	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.007	-0.011	33.783	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.003	-0.016	35.892	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.788	-0.900	37.085	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.008	0.007	30.044	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.006	-0.024	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.010	-0.014	32.245	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.009	-0.009	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.007	0.018	27.185	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.073	-0.040	28.837	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.063	0.043	31.378	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.003	0.008	33.440	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.005	-0.003	35.134	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.881	0.933	37.715	0.060	0.060	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.044	0.020	40.332	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.032	-0.033	43.008	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.028	-0.013	42.780	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.839	0.907	44.531	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.019	-0.013	47.892	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.821	0.898	49.047	0.038	0.038	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.061	-0.012	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.014	0.020	55.026	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.065	0.012	57.380	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.895	-0.941	59.627	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.023	-0.012	63.314	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.011	-0.040	63.902	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.841	-0.895	67.652	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.054	0.025	68.795	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.019	-0.005	63.808	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.023	-0.008	64.560	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.038	-0.003	65.547	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.003	-0.013	66.309	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.916	0.964	58.843	0.028	0.028	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.906	0.951	65.547	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.939	0.969	62.190	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.001	0.009	63.937	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.035	-0.017	65.934	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.015	0.002	66.085	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.025	0.013	66.451	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.017	-0.002	62.400	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.025	-0.029	64.203	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.018	0.013	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.925	0.973	60.582	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.009	0.021	54.792	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.004	0.002	57.763	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.016	-0.055	54.022	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.006	0.011	56.152	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.018	0.010	53.744	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.006	-0.014	58.278	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.871	-0.943	62.037	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.005	-0.013	63.306	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.005	0.010	53.948	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.024	0.000	59.584	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.084	-0.031	60.784	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.006	-0.010	59.680	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.046	-0.005	55.802	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.035	0.015	56.863	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.017	0.004	52.523	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.026	0.031	53.116	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.088	-0.036	54.691	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.057	0.007	51.580	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.001	0.000	48.961	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.009	0.009	50.913	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.002	0.007	53.537	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.004	-0.021	56.788	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.038	-0.009	60.585	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.037	0.036	63.488	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	-0.014	62.578	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.065	0.036	64.999	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.002	68.059	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.010	-0.001	69.588	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.028	0.010	64.123	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.003	-0.019	65.709	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.041	-0.024	67.604	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.011	-0.005	67.257	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.002	0.026	67.647	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.011	0.025	62.058	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.009	0.001	58.666	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.039	-0.045	61.380	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.026	0.021	58.660	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.053	-0.029	62.097	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.030	0.025	58.638	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.802	-0.883	62.985	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.062	0.031	62.055	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.162	-0.092	63.198	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.012	-0.009	64.437	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.856	-0.933	59.857	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.060	-0.020	59.106	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.042	-0.029	53.081	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.008	0.017	56.916	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.820	-0.916	52.271	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.014	0.011	53.414	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.867	-0.921	48.337	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.009	0.010	49.986	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.025	0.005	49.153	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.014	0.006	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.033	-0.027	47.592	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.048	0.023	44.707	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.005	0.010	47.504	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.016	0.009	43.788	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.017	-0.001	38.306	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.008	-0.009	37.161	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.007	0.013	40.077	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.048	0.013	38.185	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.024	-0.002	35.860	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.020	-0.012	37.834	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.014	-0.010	39.405	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.004	0.007	41.519	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.910	43.370	-0.066	-0.066	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.940	-0.976	45.330	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.029	0.000	48.917	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.056	-0.036	49.314	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.011	-0.004	48.117	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.011	-0.023	50.441	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.044	0.003	52.314	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.840	-0.915	51.219	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.830	-0.888	48.020	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.012	-0.013	48.482	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.037	-0.019	50.306	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.845	0.927	46.647	0.050	0.050	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.020	0.000	46.271	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.083	-0.054	43.967	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.023	0.004	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.006	0.020	45.518	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.021	0.009	48.610	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.071	-0.016	51.099	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.025	0.027	52.646	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.005	-0.013	53.535	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.009	0.002	56.369	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.006	-0.002	55.024	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.006	-0.019	60.788	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.011	0.029	64.564	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.887	0.951	66.525	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.807	-0.903	69.453	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.048	-0.018	71.031	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.039	-0.014	67.132	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.010	-0.003	71.043	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.034	0.014	70.309	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.049	-0.029	71.280	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.033	-0.021	72.762	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	HIS	1	0.785	0.897	70.893	0.022	0.022	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.029	0.026	65.115	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.004	0.001	62.798	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.006	-0.001	59.287	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.002	0.002	58.172	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.017	-0.001	52.942	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.059	0.022	51.925	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.013	0.001	48.157	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.841	0.917	43.695	0.056	0.056	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.019	0.004	42.978	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.035	0.024	38.422	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.021	0.013	42.650	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.897	-0.953	41.930	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.843	-0.887	41.368	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.006	0.008	37.830	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.088	-0.045	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.027	0.037	32.581	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.066	-0.033	31.367	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.018	-0.002	27.974	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.028	0.017	24.041	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.002	0.011	26.510	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.013	-0.005	24.804	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.003	0.000	24.565	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.004	0.018	27.128	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.023	-0.001	29.358	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.010	-0.005	29.130	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.009	-0.005	32.612	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.003	0.025	35.430	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.006	0.000	37.084	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.025	0.015	40.450	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.844	0.920	37.541	0.064	0.064	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.041	0.029	43.898	0.001	0.001	0.000	0.000	0.000	0.000

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