FMO DATABASE

FMODB ID: YY3M2

Calculation Name: 1MIR-A-Xray372

Preferred Name: Cathepsin B

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MIR

Chain ID: A

ChEMBL ID: CHEMBL2602

UniProt ID: P00787

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4707092.106113
FMO2-HF: Nuclear repulsion	4582767.91676
FMO2-HF: Total energy	-124324.189352
FMO2-MP2: Total energy	-124677.493081

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:10:SER)

Summations of interaction energy for fragment #1(A:10: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.
-12.838	-6.603	0.515	-2.864	-3.889	-0.009

Interaction energy analysis for fragmet #1(A:10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	12	ASP	-1	-0.898	-0.932	2.777	-8.008	-3.627	0.419	-2.147	-2.653	-0.015
4	A	13	MET	0	0.002	0.004	3.797	0.754	1.297	0.000	-0.137	-0.407	0.000
5	A	14	ILE	0	0.027	0.022	4.655	0.010	0.238	-0.001	-0.029	-0.199	0.000
6	A	15	ASN	0	-0.068	-0.046	7.076	0.316	0.316	0.000	0.000	0.000	0.000
7	A	16	TYR	0	-0.017	0.002	8.319	0.091	0.091	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.049	0.019	7.859	0.038	0.038	0.000	0.000	0.000	0.000
9	A	18	ASN	0	0.005	-0.004	11.300	0.013	0.013	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.862	0.924	10.743	0.275	0.275	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.056	-0.017	13.280	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	ASN	0	-0.093	-0.027	16.227	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.010	-0.027	16.111	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.033	-0.046	18.065	0.003	0.003	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.068	-0.003	10.457	0.011	0.011	0.000	0.000	0.000	0.000
16	A	25	GLN	0	0.014	0.019	14.552	0.011	0.011	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.018	0.008	9.435	0.037	0.037	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.003	-0.016	10.014	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.807	0.874	3.227	-7.067	-5.984	0.097	-0.551	-0.630	0.006
20	A	29	ASN	0	-0.037	-0.030	8.399	-0.287	-0.287	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.022	0.016	7.649	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.026	-0.018	7.467	0.816	0.816	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.082	-0.041	8.952	-0.264	-0.264	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.039	0.021	7.855	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.797	-0.863	8.648	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.017	0.002	7.001	0.037	0.037	0.000	0.000	0.000	0.000
27	A	36	SER	0	0.015	-0.025	10.245	0.083	0.083	0.000	0.000	0.000	0.000
28	A	37	TYR	0	-0.022	-0.032	11.886	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.028	0.012	7.081	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.829	0.899	11.704	0.104	0.104	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.884	0.950	14.370	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.011	0.017	12.698	0.010	0.010	0.000	0.000	0.000	0.000
33	A	42	CYS	0	-0.072	-0.007	13.958	0.009	0.009	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.058	0.034	16.891	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	44	THR	0	-0.071	-0.050	20.514	0.004	0.004	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.035	0.007	21.940	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.011	-0.015	21.097	0.002	0.002	0.000	0.000	0.000	0.000
38	A	47	GLY	0	-0.013	-0.011	25.042	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.017	-0.004	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	PRO	0	-0.056	-0.027	30.614	0.001	0.001	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.947	0.964	31.055	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.025	-0.001	34.800	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.009	0.008	37.493	0.000	0.000	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.892	-0.961	37.369	0.032	0.032	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.831	0.945	39.102	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.040	-0.032	40.989	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.037	0.048	41.341	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	57	PHE	0	-0.042	-0.057	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.071	-0.074	39.675	0.000	0.000	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.981	-0.987	41.714	0.026	0.026	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.941	-0.946	44.640	0.026	0.026	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.097	-0.054	41.129	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.009	-0.002	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	1	LEU	0	-0.037	-0.020	37.312	0.001	0.001	0.000	0.000	0.000	0.000
55	A	2	PRO	0	-0.012	0.013	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	3	GLU	-1	-0.881	-0.930	34.318	0.056	0.056	0.000	0.000	0.000	0.000
57	A	4	SER	0	-0.020	-0.046	32.711	0.005	0.005	0.000	0.000	0.000	0.000
58	A	5	PHE	0	-0.047	-0.017	32.523	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	6	ASP	-1	-0.708	-0.846	29.986	0.098	0.098	0.000	0.000	0.000	0.000
60	A	7	ALA	0	-0.013	0.000	32.050	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	8	ARG	1	0.821	0.889	26.083	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	9	GLU	-1	-0.960	-0.973	33.133	0.067	0.067	0.000	0.000	0.000	0.000
63	A	10	GLN	0	-0.089	-0.038	35.666	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	11	TRP	0	0.005	-0.011	35.544	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	12	SER	0	0.112	0.057	36.718	0.001	0.001	0.000	0.000	0.000	0.000
66	A	13	ASN	0	-0.091	-0.042	37.801	0.003	0.003	0.000	0.000	0.000	0.000
67	A	14	CYS	0	-0.024	0.023	36.813	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	15	PRO	0	0.038	0.017	34.800	0.004	0.004	0.000	0.000	0.000	0.000
69	A	16	THR	0	-0.009	-0.032	32.333	0.004	0.004	0.000	0.000	0.000	0.000
70	A	17	ILE	0	-0.029	-0.001	30.714	0.007	0.007	0.000	0.000	0.000	0.000
71	A	18	ALA	0	0.008	-0.008	28.783	0.004	0.004	0.000	0.000	0.000	0.000
72	A	19	GLN	0	-0.094	-0.038	27.800	0.009	0.009	0.000	0.000	0.000	0.000
73	A	20	ILE	0	0.016	0.015	21.825	0.000	0.000	0.000	0.000	0.000	0.000
74	A	21	ARG	1	0.740	0.862	24.749	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	22	ASP	-1	-0.847	-0.950	20.122	0.213	0.213	0.000	0.000	0.000	0.000
76	A	23	GLN	0	0.003	0.002	19.238	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	24	GLY	0	0.047	0.036	19.790	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	25	SER	0	-0.030	-0.019	17.953	0.018	0.018	0.000	0.000	0.000	0.000
79	A	26	CYS	0	-0.050	-0.013	18.971	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	27	GLY	0	0.091	0.057	20.450	0.012	0.012	0.000	0.000	0.000	0.000
81	A	28	SER	0	-0.041	-0.069	21.252	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	29	SER	0	0.009	0.010	20.092	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	30	TRP	0	-0.050	-0.029	22.687	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	31	ALA	0	-0.010	-0.013	25.471	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	32	PHE	0	-0.020	-0.029	24.276	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	33	GLY	0	0.061	0.034	25.555	0.001	0.001	0.000	0.000	0.000	0.000
87	A	34	ALA	0	-0.007	0.014	26.494	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	35	VAL	0	0.002	-0.032	29.424	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	36	GLU	-1	-0.848	-0.904	25.530	0.117	0.117	0.000	0.000	0.000	0.000
90	A	37	ALA	0	0.021	0.016	29.866	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	38	MET	0	-0.066	-0.031	31.721	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	39	SER	0	-0.014	-0.016	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	40	ASP	-1	-0.700	-0.825	31.503	0.078	0.078	0.000	0.000	0.000	0.000
94	A	41	ARG	1	0.775	0.882	34.904	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	42	ILE	0	-0.017	-0.007	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	44	ILE	0	0.043	0.024	35.996	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	45	HIS	0	-0.083	-0.064	39.855	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	46	THR	0	-0.093	-0.062	43.037	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	47	ASN	0	-0.038	-0.027	44.342	0.000	0.000	0.000	0.000	0.000	0.000
100	A	48	GLY	0	0.022	-0.001	42.338	0.000	0.000	0.000	0.000	0.000	0.000
101	A	49	ARG	1	0.845	0.940	43.292	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	50	VAL	0	-0.014	-0.004	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	51	ASN	0	0.033	0.006	37.684	0.003	0.003	0.000	0.000	0.000	0.000
104	A	52	VAL	0	-0.034	-0.010	38.475	0.000	0.000	0.000	0.000	0.000	0.000
105	A	53	GLU	-1	-0.783	-0.862	32.199	0.082	0.082	0.000	0.000	0.000	0.000
106	A	54	VAL	0	-0.023	-0.019	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	55	SER	0	-0.024	-0.009	33.013	0.005	0.005	0.000	0.000	0.000	0.000
108	A	56	ALA	0	0.033	0.017	28.343	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	57	GLU	-1	-0.749	-0.846	30.101	0.056	0.056	0.000	0.000	0.000	0.000
110	A	58	ASP	-1	-0.701	-0.831	31.586	0.035	0.035	0.000	0.000	0.000	0.000
111	A	59	LEU	0	-0.027	0.005	30.708	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.006	-0.001	26.736	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	61	THR	0	-0.017	-0.009	30.334	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	62	CYS	0	-0.078	-0.036	32.907	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	63	CYS	0	-0.034	0.009	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	64	GLY	0	-0.010	-0.005	34.635	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	65	ILE	0	0.052	0.009	33.310	0.001	0.001	0.000	0.000	0.000	0.000
118	A	66	GLN	0	-0.059	-0.029	34.365	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	68	GLY	0	0.038	0.025	29.602	0.002	0.002	0.000	0.000	0.000	0.000
120	A	69	ASP	-1	-0.889	-0.926	27.366	0.011	0.011	0.000	0.000	0.000	0.000
121	A	70	GLY	0	0.072	0.032	26.890	0.000	0.000	0.000	0.000	0.000	0.000
122	A	72	ASN	0	-0.051	-0.034	22.472	0.003	0.003	0.000	0.000	0.000	0.000
123	A	73	GLY	0	0.016	0.027	23.266	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	74	GLY	0	-0.007	-0.012	24.006	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	75	TYR	0	-0.020	-0.017	26.296	0.002	0.002	0.000	0.000	0.000	0.000
126	A	76	PRO	0	0.089	0.036	26.578	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	77	SER	0	-0.004	0.004	29.309	0.001	0.001	0.000	0.000	0.000	0.000
128	A	78	GLY	0	0.012	0.007	32.586	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	79	ALA	0	0.063	0.020	31.049	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	80	TRP	0	0.017	-0.011	30.916	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	81	ASN	0	-0.048	-0.025	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	82	PHE	0	-0.022	-0.012	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	83	TRP	0	0.033	0.014	36.581	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	84	THR	0	-0.018	-0.002	38.480	0.000	0.000	0.000	0.000	0.000	0.000
135	A	85	ARG	1	0.875	0.947	41.220	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	86	LYS	1	0.891	0.940	40.911	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	87	GLY	0	0.044	0.050	40.462	0.000	0.000	0.000	0.000	0.000	0.000
138	A	88	LEU	0	-0.048	-0.029	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	89	VAL	0	-0.032	-0.002	37.902	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	90	SER	0	-0.013	-0.018	37.325	0.003	0.003	0.000	0.000	0.000	0.000
141	A	91	GLY	0	-0.027	-0.035	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	92	GLY	0	0.050	0.040	32.995	0.003	0.003	0.000	0.000	0.000	0.000
143	A	93	VAL	0	0.048	0.016	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	94	TYR	0	0.071	0.048	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	95	ASN	0	-0.035	-0.009	28.753	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	96	SER	0	0.003	-0.015	31.520	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	97	HIS	1	0.782	0.860	33.035	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	98	ILE	0	0.025	0.031	34.317	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	99	GLY	0	0.012	0.005	36.142	0.001	0.001	0.000	0.000	0.000	0.000
150	A	100	CYS	0	-0.082	0.012	38.578	0.000	0.000	0.000	0.000	0.000	0.000
151	A	101	LEU	0	0.008	-0.014	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	102	PRO	0	0.011	0.020	32.748	0.002	0.002	0.000	0.000	0.000	0.000
153	A	103	TYR	0	-0.048	-0.027	23.512	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	104	THR	0	-0.036	-0.069	29.504	0.002	0.002	0.000	0.000	0.000	0.000
155	A	105	ILE	0	-0.027	-0.017	23.175	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	106	PRO	0	-0.031	-0.011	23.449	0.006	0.006	0.000	0.000	0.000	0.000
157	A	107	PRO	0	0.013	0.000	21.221	0.002	0.002	0.000	0.000	0.000	0.000
158	A	108	CYS	0	0.029	0.010	13.285	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	109	GLU	-1	-0.928	-0.934	17.056	0.241	0.241	0.000	0.000	0.000	0.000
160	A	110	HIS	0	0.037	0.014	12.206	0.025	0.025	0.000	0.000	0.000	0.000
161	A	111	HIS	0	0.059	0.028	12.065	0.206	0.206	0.000	0.000	0.000	0.000
162	A	112	VAL	0	-0.023	0.008	14.078	0.015	0.015	0.000	0.000	0.000	0.000
163	A	113	ASN	0	0.005	-0.027	11.477	0.018	0.018	0.000	0.000	0.000	0.000
164	A	114	GLY	0	0.007	0.002	14.936	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	115	ALA	0	-0.028	-0.008	17.571	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	116	ARG	1	0.895	0.935	14.108	-0.203	-0.203	0.000	0.000	0.000	0.000
167	A	117	PRO	0	-0.001	0.004	15.399	0.001	0.001	0.000	0.000	0.000	0.000
168	A	118	PRO	0	0.006	0.031	12.507	0.025	0.025	0.000	0.000	0.000	0.000
169	A	120	THR	0	-0.014	-0.032	13.384	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	121	GLY	0	0.039	0.008	15.275	0.014	0.014	0.000	0.000	0.000	0.000
171	A	122	GLU	-1	-0.959	-0.966	17.110	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	123	GLY	0	-0.032	-0.010	20.529	0.011	0.011	0.000	0.000	0.000	0.000
173	A	124	ASP	-1	-0.913	-0.959	24.051	0.008	0.008	0.000	0.000	0.000	0.000
174	A	125	THR	0	0.010	-0.003	26.753	0.007	0.007	0.000	0.000	0.000	0.000
175	A	126	PRO	0	0.025	0.029	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	127	LYS	1	0.952	0.965	31.415	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	129	ASN	0	-0.028	-0.018	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	130	LYS	1	0.944	0.969	38.900	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	131	MET	0	-0.063	-0.043	40.459	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	133	GLU	-1	-0.815	-0.882	36.349	0.050	0.050	0.000	0.000	0.000	0.000
181	A	134	ALA	0	-0.012	-0.016	40.112	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	135	GLY	0	0.029	0.012	42.227	0.002	0.002	0.000	0.000	0.000	0.000
183	A	136	TYR	0	-0.052	-0.039	41.774	0.001	0.001	0.000	0.000	0.000	0.000
184	A	137	SER	0	-0.016	-0.015	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	138	THR	0	-0.028	-0.024	45.416	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	139	SER	0	0.006	-0.009	45.606	0.001	0.001	0.000	0.000	0.000	0.000
187	A	140	TYR	0	0.065	-0.011	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	141	LYS	1	0.847	0.902	44.030	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	142	GLU	-1	-0.913	-0.946	46.250	0.025	0.025	0.000	0.000	0.000	0.000
190	A	143	ASP	-1	-0.747	-0.846	41.500	0.042	0.042	0.000	0.000	0.000	0.000
191	A	144	LYS	1	0.694	0.854	39.435	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	145	HIS	0	0.067	0.063	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	146	TYR	0	-0.029	-0.023	40.869	0.001	0.001	0.000	0.000	0.000	0.000
194	A	147	GLY	0	0.037	0.030	41.037	0.001	0.001	0.000	0.000	0.000	0.000
195	A	148	TYR	0	-0.076	-0.050	42.040	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	149	THR	0	-0.018	-0.026	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	150	SER	0	-0.011	-0.002	37.016	0.001	0.001	0.000	0.000	0.000	0.000
198	A	151	TYR	0	-0.110	-0.087	37.440	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	152	SER	0	0.040	0.001	34.927	0.003	0.003	0.000	0.000	0.000	0.000
200	A	153	VAL	0	-0.020	-0.016	33.802	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	154	SER	0	0.056	0.038	33.966	0.002	0.002	0.000	0.000	0.000	0.000
202	A	155	ASP	-1	-0.922	-0.951	31.110	0.039	0.039	0.000	0.000	0.000	0.000
203	A	156	SER	0	-0.012	-0.008	32.699	0.000	0.000	0.000	0.000	0.000	0.000
204	A	157	GLU	-1	-0.771	-0.880	30.870	0.052	0.052	0.000	0.000	0.000	0.000
205	A	158	LYS	1	0.917	0.924	33.007	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	159	GLU	-1	-0.708	-0.835	36.307	0.035	0.035	0.000	0.000	0.000	0.000
207	A	160	ILE	0	-0.014	0.005	30.286	0.001	0.001	0.000	0.000	0.000	0.000
208	A	161	MET	0	-0.041	-0.009	33.086	0.001	0.001	0.000	0.000	0.000	0.000
209	A	162	ALA	0	0.038	0.021	34.756	0.001	0.001	0.000	0.000	0.000	0.000
210	A	163	GLU	-1	-0.749	-0.839	35.629	0.043	0.043	0.000	0.000	0.000	0.000
211	A	164	ILE	0	0.003	-0.005	30.822	0.000	0.000	0.000	0.000	0.000	0.000
212	A	165	TYR	0	-0.030	-0.008	35.083	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	166	LYS	1	0.902	0.965	37.648	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	167	ASN	0	-0.120	-0.081	38.575	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	168	GLY	0	0.072	0.050	36.079	0.000	0.000	0.000	0.000	0.000	0.000
216	A	169	PRO	0	-0.021	-0.015	30.601	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	170	VAL	0	-0.035	-0.007	29.991	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	171	GLU	-1	-0.794	-0.900	26.931	0.074	0.074	0.000	0.000	0.000	0.000
219	A	172	GLY	0	-0.002	0.000	26.349	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	173	ALA	0	-0.004	0.001	22.976	0.008	0.008	0.000	0.000	0.000	0.000
221	A	174	PHE	0	-0.044	-0.015	16.519	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	175	THR	0	0.000	-0.001	16.830	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	176	VAL	0	0.002	0.009	12.348	0.016	0.016	0.000	0.000	0.000	0.000
224	A	177	PHE	0	0.032	0.002	11.971	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	178	SER	0	-0.017	-0.024	6.546	0.008	0.008	0.000	0.000	0.000	0.000
226	A	179	ASP	-1	-0.666	-0.825	7.573	0.308	0.308	0.000	0.000	0.000	0.000
227	A	180	PHE	0	0.018	0.051	8.522	0.081	0.081	0.000	0.000	0.000	0.000
228	A	181	LEU	0	0.008	0.004	7.355	0.036	0.036	0.000	0.000	0.000	0.000
229	A	182	THR	0	-0.089	-0.062	5.756	0.152	0.152	0.000	0.000	0.000	0.000
230	A	183	TYR	0	-0.002	-0.016	8.709	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	184	LYS	1	0.889	0.949	12.069	-0.478	-0.478	0.000	0.000	0.000	0.000
232	A	185	SER	0	0.020	0.016	14.422	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	186	GLY	0	0.043	0.035	16.960	0.005	0.005	0.000	0.000	0.000	0.000
234	A	187	VAL	0	0.015	0.007	19.581	0.009	0.009	0.000	0.000	0.000	0.000
235	A	188	TYR	0	-0.041	-0.038	12.650	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	189	LYS	1	0.956	0.977	16.486	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	190	HIS	1	0.804	0.904	12.302	-0.153	-0.153	0.000	0.000	0.000	0.000
238	A	191	GLU	-1	-0.852	-0.895	12.679	0.078	0.078	0.000	0.000	0.000	0.000
239	A	192	ALA	0	-0.021	-0.014	9.791	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	193	GLY	0	0.002	-0.009	8.338	0.026	0.026	0.000	0.000	0.000	0.000
241	A	194	ASP	-1	-0.861	-0.923	8.947	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	195	VAL	0	-0.028	-0.020	10.988	0.012	0.012	0.000	0.000	0.000	0.000
243	A	196	MET	0	-0.060	-0.025	10.306	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	197	GLY	0	0.037	0.009	12.983	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	198	GLY	0	0.028	0.020	16.715	0.016	0.016	0.000	0.000	0.000	0.000
246	A	199	HIS	0	-0.010	-0.009	17.536	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	200	ALA	0	0.038	0.029	19.669	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	201	ILE	0	-0.047	-0.017	20.322	0.014	0.014	0.000	0.000	0.000	0.000
249	A	202	ARG	1	0.813	0.892	23.342	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	203	ILE	0	0.000	0.009	25.425	0.008	0.008	0.000	0.000	0.000	0.000
251	A	204	LEU	0	-0.017	-0.025	26.170	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	205	GLY	0	0.049	0.015	29.117	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	206	TRP	0	-0.055	-0.020	28.472	0.005	0.005	0.000	0.000	0.000	0.000
254	A	207	GLY	0	0.089	0.051	29.207	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	208	ILE	0	-0.020	0.005	28.762	0.001	0.001	0.000	0.000	0.000	0.000
256	A	209	GLU	-1	-0.829	-0.899	23.056	0.119	0.119	0.000	0.000	0.000	0.000
257	A	210	ASN	0	-0.038	-0.033	24.622	0.004	0.004	0.000	0.000	0.000	0.000
258	A	211	GLY	0	0.002	0.008	27.144	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	212	VAL	0	0.001	0.002	23.206	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	213	PRO	0	0.014	0.022	26.517	0.004	0.004	0.000	0.000	0.000	0.000
261	A	214	TYR	0	0.024	-0.017	23.794	0.007	0.007	0.000	0.000	0.000	0.000
262	A	215	TRP	0	-0.028	-0.041	24.405	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	216	LEU	0	-0.015	-0.014	23.905	0.012	0.012	0.000	0.000	0.000	0.000
264	A	217	VAL	0	-0.023	-0.026	21.525	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	218	ALA	0	0.043	0.029	22.221	0.014	0.014	0.000	0.000	0.000	0.000
266	A	219	ASN	0	-0.010	-0.006	15.855	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	220	SER	0	0.032	0.022	19.984	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	221	TRP	0	-0.055	-0.045	12.776	0.022	0.022	0.000	0.000	0.000	0.000
269	A	222	ASN	0	0.007	-0.021	17.048	0.073	0.073	0.000	0.000	0.000	0.000
270	A	223	ALA	0	0.021	-0.001	18.813	0.022	0.022	0.000	0.000	0.000	0.000
271	A	224	ASP	-1	-0.858	-0.908	17.394	0.262	0.262	0.000	0.000	0.000	0.000
272	A	225	TRP	0	-0.082	-0.019	11.612	0.027	0.027	0.000	0.000	0.000	0.000
273	A	226	GLY	0	-0.026	-0.017	14.354	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	227	ASP	-1	-0.901	-0.944	15.765	0.179	0.179	0.000	0.000	0.000	0.000
275	A	228	ASN	0	-0.079	-0.054	19.286	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	229	GLY	0	0.058	0.044	19.276	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	230	PHE	0	-0.044	-0.030	20.188	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	231	PHE	0	-0.011	-0.019	17.626	0.028	0.028	0.000	0.000	0.000	0.000
279	A	232	LYS	1	0.878	0.939	19.525	-0.153	-0.153	0.000	0.000	0.000	0.000
280	A	233	ILE	0	-0.029	-0.003	18.828	0.014	0.014	0.000	0.000	0.000	0.000
281	A	234	LEU	0	-0.058	-0.024	20.748	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	235	ARG	1	0.776	0.881	22.763	-0.066	-0.066	0.000	0.000	0.000	0.000
283	A	236	GLY	0	0.004	-0.003	26.315	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	237	GLU	-1	-0.927	-0.968	24.384	0.058	0.058	0.000	0.000	0.000	0.000
285	A	238	ASN	0	0.047	0.018	25.980	0.005	0.005	0.000	0.000	0.000	0.000
286	A	239	HIS	0	0.059	0.033	18.791	0.010	0.010	0.000	0.000	0.000	0.000
287	A	240	CYS	0	-0.054	-0.025	17.131	0.004	0.004	0.000	0.000	0.000	0.000
288	A	241	GLY	0	0.067	0.029	20.681	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	242	ILE	0	-0.045	-0.009	21.732	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	243	GLU	-1	-0.748	-0.869	24.037	0.063	0.063	0.000	0.000	0.000	0.000
291	A	244	SER	0	-0.031	-0.017	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	245	GLU	-1	-0.909	-0.963	26.950	0.039	0.039	0.000	0.000	0.000	0.000
293	A	246	ILE	0	0.040	0.035	28.100	0.003	0.003	0.000	0.000	0.000	0.000
294	A	247	VAL	0	-0.038	-0.015	30.534	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	248	ALA	0	0.027	0.013	32.257	0.004	0.004	0.000	0.000	0.000	0.000
296	A	249	GLY	0	0.074	0.023	34.881	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	250	ILE	0	-0.055	0.008	38.148	0.002	0.002	0.000	0.000	0.000	0.000
298	A	251	PRO	0	0.054	0.030	39.700	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	252	ARG	1	0.864	0.923	41.815	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	253	THR	0	0.046	0.016	45.332	0.000	0.000	0.000	0.000	0.000	0.000
301	A	254	GLN	0	0.033	0.017	46.877	0.000	0.000	0.000	0.000	0.000	0.000
302	A	255	GLN	0	-0.001	-0.003	45.794	0.000	0.000	0.000	0.000	0.000	0.000
303	A	256	TYR	0	0.023	0.004	42.702	0.000	0.000	0.000	0.000	0.000	0.000
304	A	257	TRP	0	0.042	0.025	48.970	0.000	0.000	0.000	0.000	0.000	0.000
305	A	258	GLY	0	-0.031	-0.010	52.259	0.000	0.000	0.000	0.000	0.000	0.000
306	A	259	ARG	1	0.853	0.919	46.777	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	260	PHE	0	-0.033	-0.008	45.586	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:SER)