FMO DATABASE

FMODB ID: VRM61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4715026.636456
FMO2-HF: Nuclear repulsion	4590701.344249
FMO2-HF: Total energy	-124325.292207
FMO2-MP2: Total energy	-124678.508577

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.
-13.035	-6.768	1.861	-3.338	-4.79	-0.02

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 : 0.009 / 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	12	ASP	-1	-0.876	-0.931	2.503	-10.590	-5.885	1.820	-2.819	-3.706	-0.023
4	A	13	MET	0	-0.003	0.008	3.113	1.140	1.859	0.015	-0.186	-0.548	0.000
5	A	14	ILE	0	0.023	0.018	5.055	0.066	0.286	-0.001	-0.028	-0.190	0.000
6	A	15	ASN	0	-0.055	-0.048	6.724	0.497	0.497	0.000	0.000	0.000	0.000
7	A	16	TYR	0	-0.015	-0.004	7.416	0.151	0.151	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.048	0.025	8.567	0.052	0.052	0.000	0.000	0.000	0.000
9	A	18	ASN	0	-0.019	-0.017	10.935	0.041	0.041	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.839	0.924	10.525	0.451	0.451	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.063	-0.022	12.319	0.007	0.007	0.000	0.000	0.000	0.000
12	A	21	ASN	0	-0.095	-0.044	15.532	0.002	0.002	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.004	-0.015	15.797	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.028	-0.033	17.988	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.084	-0.043	11.050	0.009	0.009	0.000	0.000	0.000	0.000
16	A	25	GLN	0	0.038	0.054	14.425	0.002	0.002	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.011	0.000	9.409	0.037	0.037	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.003	-0.017	9.755	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.772	0.855	3.556	-5.603	-4.980	0.027	-0.305	-0.346	0.003
20	A	29	ASN	0	0.003	-0.005	8.386	-0.206	-0.206	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.009	0.009	7.291	-0.114	-0.114	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.036	-0.025	7.323	0.741	0.741	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.059	-0.033	9.346	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.024	0.021	8.151	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.802	-0.861	8.936	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.008	-0.008	6.758	0.019	0.019	0.000	0.000	0.000	0.000
27	A	36	SER	0	0.013	-0.010	10.401	0.067	0.067	0.000	0.000	0.000	0.000
28	A	37	TYR	0	-0.003	-0.017	12.349	0.009	0.009	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.007	0.007	7.309	0.000	0.000	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.834	0.903	11.588	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.799	0.906	14.241	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.018	0.014	12.920	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	CYS	0	-0.078	-0.014	13.997	0.014	0.014	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.033	0.034	16.905	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	44	THR	0	-0.063	-0.044	20.537	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.036	0.004	21.623	0.003	0.003	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.003	-0.001	21.054	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	GLY	0	-0.023	-0.023	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.013	-0.008	27.963	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	49	PRO	0	-0.051	-0.021	30.424	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.967	0.995	31.421	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.020	0.006	34.692	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.011	0.002	37.441	0.000	0.000	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.885	-0.950	37.215	0.043	0.043	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.829	0.935	39.180	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.036	-0.034	41.047	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.029	0.046	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	57	PHE	0	-0.039	-0.057	39.854	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.048	-0.063	39.942	0.000	0.000	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.960	-0.972	41.971	0.029	0.029	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.945	-0.956	45.067	0.027	0.027	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.109	-0.058	41.376	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.016	-0.010	42.786	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1	LEU	0	-0.028	-0.015	37.474	0.001	0.001	0.000	0.000	0.000	0.000
55	A	2	PRO	0	-0.019	0.009	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	3	GLU	-1	-0.847	-0.908	34.464	0.049	0.049	0.000	0.000	0.000	0.000
57	A	4	SER	0	-0.026	-0.058	32.534	0.005	0.005	0.000	0.000	0.000	0.000
58	A	5	PHE	0	-0.056	-0.027	32.552	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	6	ASP	-1	-0.716	-0.846	30.144	0.082	0.082	0.000	0.000	0.000	0.000
60	A	7	ALA	0	0.013	0.006	32.381	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	8	ARG	1	0.804	0.881	26.043	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	9	GLU	-1	-0.941	-0.960	33.214	0.054	0.054	0.000	0.000	0.000	0.000
63	A	10	GLN	0	-0.063	-0.032	35.951	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	11	TRP	0	0.006	-0.005	35.802	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	12	SER	0	0.052	0.030	36.701	0.001	0.001	0.000	0.000	0.000	0.000
66	A	13	ASN	0	-0.100	-0.043	37.758	0.001	0.001	0.000	0.000	0.000	0.000
67	A	14	CYS	0	-0.024	0.024	36.904	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	15	PRO	0	0.033	0.012	34.702	0.003	0.003	0.000	0.000	0.000	0.000
69	A	16	THR	0	-0.046	-0.039	32.493	0.003	0.003	0.000	0.000	0.000	0.000
70	A	17	ILE	0	-0.009	0.004	30.833	0.006	0.006	0.000	0.000	0.000	0.000
71	A	18	ALA	0	-0.022	-0.016	29.180	0.004	0.004	0.000	0.000	0.000	0.000
72	A	19	GLN	0	-0.060	-0.024	27.929	0.007	0.007	0.000	0.000	0.000	0.000
73	A	20	ILE	0	0.021	0.028	21.552	0.000	0.000	0.000	0.000	0.000	0.000
74	A	21	ARG	1	0.729	0.849	24.527	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	22	ASP	-1	-0.869	-0.962	19.815	0.184	0.184	0.000	0.000	0.000	0.000
76	A	23	GLN	0	0.012	0.017	19.279	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	24	GLY	0	0.065	0.041	19.457	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	25	SER	0	-0.029	-0.024	18.441	0.011	0.011	0.000	0.000	0.000	0.000
79	A	26	CYS	0	-0.090	-0.033	19.490	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	27	GLY	0	0.082	0.051	20.556	0.011	0.011	0.000	0.000	0.000	0.000
81	A	28	SER	0	0.003	-0.029	21.495	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	29	SER	0	0.018	-0.004	20.253	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	30	TRP	0	-0.076	-0.034	22.830	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	31	ALA	0	-0.017	-0.012	25.748	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	32	PHE	0	-0.008	-0.016	24.188	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	33	GLY	0	0.046	0.031	25.609	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	34	ALA	0	-0.012	-0.001	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	35	VAL	0	0.006	-0.018	29.233	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	36	GLU	-1	-0.831	-0.899	25.537	0.104	0.104	0.000	0.000	0.000	0.000
90	A	37	ALA	0	0.047	0.028	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	38	MET	0	-0.060	-0.029	31.703	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	39	SER	0	-0.014	-0.018	33.064	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	40	ASP	-1	-0.733	-0.831	31.587	0.070	0.070	0.000	0.000	0.000	0.000
94	A	41	ARG	1	0.752	0.864	35.032	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	42	ILE	0	-0.011	-0.015	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	44	ILE	0	0.050	0.025	36.220	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	45	HIS	0	-0.078	-0.050	40.046	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	46	THR	0	-0.069	-0.055	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	47	ASN	0	-0.040	-0.023	44.076	0.000	0.000	0.000	0.000	0.000	0.000
100	A	48	GLY	0	0.035	0.004	42.135	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	49	ARG	1	0.845	0.927	43.129	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	50	VAL	0	-0.002	-0.002	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	51	ASN	0	0.058	0.026	37.275	0.003	0.003	0.000	0.000	0.000	0.000
104	A	52	VAL	0	-0.036	-0.020	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	53	GLU	-1	-0.782	-0.864	32.008	0.074	0.074	0.000	0.000	0.000	0.000
106	A	54	VAL	0	-0.016	-0.010	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	55	SER	0	-0.030	-0.026	32.863	0.005	0.005	0.000	0.000	0.000	0.000
108	A	56	ALA	0	0.047	0.022	28.322	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	57	GLU	-1	-0.743	-0.840	30.357	0.059	0.059	0.000	0.000	0.000	0.000
110	A	58	ASP	-1	-0.709	-0.818	31.842	0.039	0.039	0.000	0.000	0.000	0.000
111	A	59	LEU	0	-0.018	0.004	30.803	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.019	0.002	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	61	THR	0	-0.039	-0.027	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	62	CYS	0	-0.082	-0.046	33.326	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	63	CYS	0	-0.035	0.003	31.081	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	64	GLY	0	0.015	0.004	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	65	ILE	0	0.045	0.010	33.182	0.002	0.002	0.000	0.000	0.000	0.000
118	A	66	GLN	0	-0.063	-0.023	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	68	GLY	0	0.031	0.016	29.447	0.003	0.003	0.000	0.000	0.000	0.000
120	A	69	ASP	-1	-0.870	-0.920	27.792	0.035	0.035	0.000	0.000	0.000	0.000
121	A	70	GLY	0	0.051	0.012	26.938	0.003	0.003	0.000	0.000	0.000	0.000
122	A	72	ASN	0	-0.022	-0.029	22.737	0.005	0.005	0.000	0.000	0.000	0.000
123	A	73	GLY	0	0.027	0.020	22.714	0.002	0.002	0.000	0.000	0.000	0.000
124	A	74	GLY	0	-0.014	-0.010	24.456	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	75	TYR	0	0.018	0.011	26.321	0.003	0.003	0.000	0.000	0.000	0.000
126	A	76	PRO	0	0.095	0.043	26.947	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	77	SER	0	-0.033	-0.035	29.720	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	78	GLY	0	0.014	0.003	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	79	ALA	0	0.043	0.023	31.078	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	80	TRP	0	0.002	-0.016	31.138	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	81	ASN	0	0.006	0.015	35.560	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	82	PHE	0	-0.023	-0.017	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	83	TRP	0	0.050	0.020	36.562	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	84	THR	0	-0.032	-0.022	38.492	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	85	ARG	1	0.871	0.933	41.146	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	86	LYS	1	0.862	0.924	40.839	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	87	GLY	0	0.045	0.051	40.603	0.000	0.000	0.000	0.000	0.000	0.000
138	A	88	LEU	0	-0.054	-0.029	34.495	0.000	0.000	0.000	0.000	0.000	0.000
139	A	89	VAL	0	-0.027	-0.005	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	90	SER	0	-0.010	-0.031	37.304	0.003	0.003	0.000	0.000	0.000	0.000
141	A	91	GLY	0	-0.043	-0.038	34.734	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	92	GLY	0	0.064	0.046	32.390	0.002	0.002	0.000	0.000	0.000	0.000
143	A	93	VAL	0	0.037	0.010	26.511	0.000	0.000	0.000	0.000	0.000	0.000
144	A	94	TYR	0	0.060	0.046	26.715	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	95	ASN	0	-0.045	-0.017	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	96	SER	0	0.000	-0.011	31.527	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	97	HIS	1	0.771	0.851	33.037	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	98	ILE	0	0.022	0.034	33.996	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	99	GLY	0	0.040	0.011	36.060	0.002	0.002	0.000	0.000	0.000	0.000
150	A	100	CYS	0	-0.084	-0.001	38.663	0.000	0.000	0.000	0.000	0.000	0.000
151	A	101	LEU	0	0.001	-0.015	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	102	PRO	0	0.005	0.028	33.048	0.003	0.003	0.000	0.000	0.000	0.000
153	A	103	TYR	0	-0.054	-0.029	23.755	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	104	THR	0	-0.041	-0.073	29.948	0.002	0.002	0.000	0.000	0.000	0.000
155	A	105	ILE	0	-0.022	-0.012	23.681	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	106	PRO	0	-0.026	-0.009	23.553	0.003	0.003	0.000	0.000	0.000	0.000
157	A	107	PRO	0	0.033	0.002	21.197	0.002	0.002	0.000	0.000	0.000	0.000
158	A	108	CYS	0	-0.001	-0.002	13.521	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	109	GLU	-1	-0.917	-0.939	17.126	0.203	0.203	0.000	0.000	0.000	0.000
160	A	110	HIS	0	0.050	0.022	12.054	0.031	0.031	0.000	0.000	0.000	0.000
161	A	111	HIS	0	0.057	0.038	11.973	0.173	0.173	0.000	0.000	0.000	0.000
162	A	112	VAL	0	-0.018	0.003	14.063	0.012	0.012	0.000	0.000	0.000	0.000
163	A	113	ASN	0	0.007	-0.015	12.165	0.014	0.014	0.000	0.000	0.000	0.000
164	A	114	GLY	0	0.010	0.003	14.822	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	115	ALA	0	-0.013	0.003	17.658	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	116	ARG	1	0.897	0.929	13.842	-0.217	-0.217	0.000	0.000	0.000	0.000
167	A	117	PRO	0	-0.027	0.003	15.993	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	118	PRO	0	0.007	0.009	12.835	0.020	0.020	0.000	0.000	0.000	0.000
169	A	120	THR	0	0.017	-0.019	13.518	0.000	0.000	0.000	0.000	0.000	0.000
170	A	121	GLY	0	0.031	0.010	15.813	0.014	0.014	0.000	0.000	0.000	0.000
171	A	122	GLU	-1	-0.951	-0.960	17.321	0.006	0.006	0.000	0.000	0.000	0.000
172	A	123	GLY	0	-0.012	-0.004	20.720	0.010	0.010	0.000	0.000	0.000	0.000
173	A	124	ASP	-1	-0.911	-0.959	24.081	0.033	0.033	0.000	0.000	0.000	0.000
174	A	125	THR	0	-0.010	-0.005	26.937	0.006	0.006	0.000	0.000	0.000	0.000
175	A	126	PRO	0	0.031	0.031	28.509	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	127	LYS	1	0.942	0.959	31.657	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	129	ASN	0	-0.018	-0.011	37.199	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	130	LYS	1	0.943	0.975	39.191	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	131	MET	0	-0.069	-0.047	40.980	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	133	GLU	-1	-0.802	-0.887	36.590	0.048	0.048	0.000	0.000	0.000	0.000
181	A	134	ALA	0	-0.015	-0.015	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	135	GLY	0	-0.005	-0.007	43.241	0.000	0.000	0.000	0.000	0.000	0.000
183	A	136	TYR	0	-0.049	-0.029	41.697	0.000	0.000	0.000	0.000	0.000	0.000
184	A	137	SER	0	-0.001	0.000	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	138	THR	0	-0.040	-0.026	45.617	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	139	SER	0	0.016	-0.009	45.880	0.001	0.001	0.000	0.000	0.000	0.000
187	A	140	TYR	0	0.047	-0.025	39.236	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	141	LYS	1	0.809	0.879	44.024	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	142	GLU	-1	-0.880	-0.918	46.398	0.026	0.026	0.000	0.000	0.000	0.000
190	A	143	ASP	-1	-0.729	-0.813	41.386	0.041	0.041	0.000	0.000	0.000	0.000
191	A	144	LYS	1	0.727	0.869	39.422	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	145	HIS	0	0.092	0.078	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	146	TYR	0	-0.023	-0.013	40.897	0.001	0.001	0.000	0.000	0.000	0.000
194	A	147	GLY	0	0.050	0.049	41.218	0.001	0.001	0.000	0.000	0.000	0.000
195	A	148	TYR	0	-0.095	-0.061	42.061	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	149	THR	0	-0.028	-0.027	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	150	SER	0	-0.009	-0.012	37.430	0.002	0.002	0.000	0.000	0.000	0.000
198	A	151	TYR	0	-0.096	-0.074	37.684	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	152	SER	0	0.035	-0.003	34.885	0.004	0.004	0.000	0.000	0.000	0.000
200	A	153	VAL	0	-0.038	-0.028	34.100	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	154	SER	0	0.047	0.041	33.947	0.003	0.003	0.000	0.000	0.000	0.000
202	A	155	ASP	-1	-0.918	-0.961	31.216	0.054	0.054	0.000	0.000	0.000	0.000
203	A	156	SER	0	0.002	-0.002	32.717	0.001	0.001	0.000	0.000	0.000	0.000
204	A	157	GLU	-1	-0.748	-0.863	31.131	0.053	0.053	0.000	0.000	0.000	0.000
205	A	158	LYS	1	0.888	0.918	33.284	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	159	GLU	-1	-0.709	-0.831	36.789	0.037	0.037	0.000	0.000	0.000	0.000
207	A	160	ILE	0	-0.024	0.003	30.507	0.000	0.000	0.000	0.000	0.000	0.000
208	A	161	MET	0	-0.026	-0.001	33.350	0.001	0.001	0.000	0.000	0.000	0.000
209	A	162	ALA	0	0.024	0.016	34.883	0.000	0.000	0.000	0.000	0.000	0.000
210	A	163	GLU	-1	-0.757	-0.838	35.613	0.045	0.045	0.000	0.000	0.000	0.000
211	A	164	ILE	0	-0.004	-0.001	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	165	TYR	0	-0.025	-0.011	35.010	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	166	LYS	1	0.905	0.959	37.811	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	167	ASN	0	-0.101	-0.061	38.726	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	168	GLY	0	0.065	0.048	36.376	0.000	0.000	0.000	0.000	0.000	0.000
216	A	169	PRO	0	-0.021	-0.015	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	170	VAL	0	-0.031	-0.005	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	171	GLU	-1	-0.776	-0.889	27.191	0.080	0.080	0.000	0.000	0.000	0.000
219	A	172	GLY	0	0.011	0.003	26.707	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	173	ALA	0	-0.005	0.000	23.341	0.005	0.005	0.000	0.000	0.000	0.000
221	A	174	PHE	0	-0.022	-0.001	16.613	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	175	THR	0	-0.002	-0.008	16.676	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	176	VAL	0	0.004	0.011	12.640	0.017	0.017	0.000	0.000	0.000	0.000
224	A	177	PHE	0	0.032	-0.002	11.821	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	178	SER	0	-0.014	-0.036	6.588	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	179	ASP	-1	-0.695	-0.811	7.749	0.410	0.410	0.000	0.000	0.000	0.000
227	A	180	PHE	0	0.025	0.041	9.125	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	181	LEU	0	0.004	0.001	7.325	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	182	THR	0	-0.078	-0.058	5.819	0.064	0.064	0.000	0.000	0.000	0.000
230	A	183	TYR	0	0.007	-0.008	8.697	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	184	LYS	1	0.823	0.919	12.309	-0.304	-0.304	0.000	0.000	0.000	0.000
232	A	185	SER	0	0.004	0.006	14.625	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	186	GLY	0	0.046	0.036	17.339	0.002	0.002	0.000	0.000	0.000	0.000
234	A	187	VAL	0	-0.007	0.001	19.994	0.011	0.011	0.000	0.000	0.000	0.000
235	A	188	TYR	0	-0.047	-0.043	13.035	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	189	LYS	1	0.866	0.921	17.167	-0.104	-0.104	0.000	0.000	0.000	0.000
237	A	190	HIS	1	0.807	0.897	11.897	-0.314	-0.314	0.000	0.000	0.000	0.000
238	A	191	GLU	-1	-0.867	-0.900	12.720	0.090	0.090	0.000	0.000	0.000	0.000
239	A	192	ALA	0	-0.006	-0.019	8.628	0.002	0.002	0.000	0.000	0.000	0.000
240	A	193	GLY	0	0.008	-0.010	7.892	0.086	0.086	0.000	0.000	0.000	0.000
241	A	194	ASP	-1	-0.851	-0.914	8.526	0.072	0.072	0.000	0.000	0.000	0.000
242	A	195	VAL	0	-0.016	-0.013	10.753	0.026	0.026	0.000	0.000	0.000	0.000
243	A	196	MET	0	-0.063	-0.022	9.905	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	197	GLY	0	0.047	0.013	12.635	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	198	GLY	0	0.016	0.024	16.446	0.014	0.014	0.000	0.000	0.000	0.000
246	A	199	HIS	0	-0.016	-0.012	17.827	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	200	ALA	0	0.013	0.008	19.941	0.000	0.000	0.000	0.000	0.000	0.000
248	A	201	ILE	0	-0.039	-0.012	20.250	0.009	0.009	0.000	0.000	0.000	0.000
249	A	202	ARG	1	0.787	0.853	23.357	-0.099	-0.099	0.000	0.000	0.000	0.000
250	A	203	ILE	0	-0.002	0.015	25.686	0.005	0.005	0.000	0.000	0.000	0.000
251	A	204	LEU	0	-0.013	-0.017	26.220	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	205	GLY	0	0.048	0.011	29.273	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	206	TRP	0	-0.066	-0.029	28.692	0.006	0.006	0.000	0.000	0.000	0.000
254	A	207	GLY	0	0.067	0.029	28.994	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	208	ILE	0	-0.017	0.023	29.005	0.002	0.002	0.000	0.000	0.000	0.000
256	A	209	GLU	-1	-0.803	-0.894	23.199	0.091	0.091	0.000	0.000	0.000	0.000
257	A	210	ASN	0	-0.069	-0.042	25.027	0.002	0.002	0.000	0.000	0.000	0.000
258	A	211	GLY	0	0.035	0.022	27.336	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	212	VAL	0	-0.014	-0.007	23.512	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	213	PRO	0	0.015	0.018	26.817	0.002	0.002	0.000	0.000	0.000	0.000
261	A	214	TYR	0	0.025	-0.005	24.279	0.007	0.007	0.000	0.000	0.000	0.000
262	A	215	TRP	0	-0.007	-0.025	24.824	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	216	LEU	0	-0.019	-0.013	24.319	0.009	0.009	0.000	0.000	0.000	0.000
264	A	217	VAL	0	-0.019	-0.021	21.988	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	218	ALA	0	0.047	0.028	22.413	0.009	0.009	0.000	0.000	0.000	0.000
266	A	219	ASN	0	0.007	-0.013	15.971	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	220	SER	0	0.020	0.023	20.372	0.003	0.003	0.000	0.000	0.000	0.000
268	A	221	TRP	0	-0.049	-0.043	12.849	0.017	0.017	0.000	0.000	0.000	0.000
269	A	222	ASN	0	0.011	-0.025	16.916	0.049	0.049	0.000	0.000	0.000	0.000
270	A	223	ALA	0	0.019	0.004	18.825	0.010	0.010	0.000	0.000	0.000	0.000
271	A	224	ASP	-1	-0.846	-0.907	17.086	0.212	0.212	0.000	0.000	0.000	0.000
272	A	225	TRP	0	-0.035	-0.002	11.867	0.022	0.022	0.000	0.000	0.000	0.000
273	A	226	GLY	0	-0.031	-0.017	14.185	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	227	ASP	-1	-0.890	-0.942	15.766	0.139	0.139	0.000	0.000	0.000	0.000
275	A	228	ASN	0	-0.061	-0.042	19.237	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	229	GLY	0	0.036	0.029	19.162	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	230	PHE	0	-0.015	-0.021	20.125	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	231	PHE	0	-0.012	-0.022	17.900	0.022	0.022	0.000	0.000	0.000	0.000
279	A	232	LYS	1	0.869	0.936	19.871	-0.119	-0.119	0.000	0.000	0.000	0.000
280	A	233	ILE	0	-0.018	0.002	18.997	0.013	0.013	0.000	0.000	0.000	0.000
281	A	234	LEU	0	-0.033	-0.016	21.204	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	235	ARG	1	0.754	0.873	23.358	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	236	GLY	0	-0.005	-0.013	26.953	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	237	GLU	-1	-0.818	-0.899	23.278	0.082	0.082	0.000	0.000	0.000	0.000
285	A	238	ASN	0	0.044	0.016	25.866	0.009	0.009	0.000	0.000	0.000	0.000
286	A	239	HIS	0	0.034	0.024	19.025	0.022	0.022	0.000	0.000	0.000	0.000
287	A	240	CYS	0	-0.053	-0.023	17.024	0.006	0.006	0.000	0.000	0.000	0.000
288	A	241	GLY	0	0.066	0.037	20.535	0.002	0.002	0.000	0.000	0.000	0.000
289	A	242	ILE	0	-0.041	-0.008	22.116	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	243	GLU	-1	-0.740	-0.860	24.325	0.072	0.072	0.000	0.000	0.000	0.000
291	A	244	SER	0	-0.010	-0.012	26.961	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	245	GLU	-1	-0.878	-0.952	26.792	0.067	0.067	0.000	0.000	0.000	0.000
293	A	246	ILE	0	0.014	0.025	28.166	0.002	0.002	0.000	0.000	0.000	0.000
294	A	247	VAL	0	-0.066	-0.032	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	248	ALA	0	0.035	0.021	32.357	0.003	0.003	0.000	0.000	0.000	0.000
296	A	249	GLY	0	0.055	0.017	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	250	ILE	0	-0.052	0.011	38.537	0.001	0.001	0.000	0.000	0.000	0.000
298	A	251	PRO	0	0.060	0.038	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	252	ARG	1	0.868	0.923	41.991	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	253	THR	0	0.024	-0.012	45.418	0.000	0.000	0.000	0.000	0.000	0.000
301	A	254	GLN	0	0.028	0.028	46.865	0.000	0.000	0.000	0.000	0.000	0.000
302	A	255	GLN	0	-0.031	-0.013	45.506	0.000	0.000	0.000	0.000	0.000	0.000
303	A	256	TYR	0	0.030	0.000	42.738	0.000	0.000	0.000	0.000	0.000	0.000
304	A	257	TRP	0	0.051	0.028	49.007	0.000	0.000	0.000	0.000	0.000	0.000
305	A	258	GLY	0	-0.025	-0.017	52.374	0.000	0.000	0.000	0.000	0.000	0.000
306	A	259	ARG	1	0.814	0.900	46.727	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	260	PHE	0	-0.027	0.006	45.637	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:10:SER)