FMO DATABASE

FMODB ID: 5378Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4704055.139868
FMO2-HF: Nuclear repulsion	4579732.393898
FMO2-HF: Total energy	-124322.74597
FMO2-MP2: Total energy	-124676.097562

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.
-6.713	-1.119	0.31	-2.405	-3.501	0.001

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 : 0.016 / q_NPA : 0.001

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	-0.930	-0.951	3.139	-7.931	-4.477	0.079	-1.574	-1.959	-0.004
4	A	13	MET	0	-0.005	0.005	3.044	2.278	3.101	0.011	-0.253	-0.582	0.000
5	A	14	ILE	0	0.027	0.019	4.675	1.491	1.705	-0.001	-0.026	-0.187	0.000
6	A	15	ASN	0	-0.029	-0.021	7.051	1.003	1.003	0.000	0.000	0.000	0.000
7	A	16	TYR	0	-0.034	-0.007	7.758	0.391	0.391	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.038	0.007	7.958	0.280	0.280	0.000	0.000	0.000	0.000
9	A	18	ASN	0	0.028	0.013	10.597	0.235	0.235	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.853	0.917	11.099	1.256	1.256	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.037	0.002	12.450	0.146	0.146	0.000	0.000	0.000	0.000
12	A	21	ASN	0	-0.082	-0.020	15.209	0.078	0.078	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.007	-0.010	15.688	0.023	0.023	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.013	-0.017	17.607	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	TRP	0	-0.053	0.005	10.448	0.053	0.053	0.000	0.000	0.000	0.000
16	A	25	GLN	0	-0.001	0.006	14.591	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.009	0.008	9.580	0.088	0.088	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.008	-0.022	10.163	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.862	0.930	3.129	-7.066	-5.963	0.221	-0.552	-0.773	0.005
20	A	29	ASN	0	-0.040	-0.028	8.407	-0.296	-0.296	0.000	0.000	0.000	0.000
21	A	30	PHE	0	0.017	0.017	7.645	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.035	-0.019	7.465	0.923	0.923	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.076	-0.036	8.874	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.022	0.015	7.800	-0.168	-0.168	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.813	-0.904	8.622	0.711	0.711	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.018	0.003	7.176	0.032	0.032	0.000	0.000	0.000	0.000
27	A	36	SER	0	0.032	0.001	10.264	0.006	0.006	0.000	0.000	0.000	0.000
28	A	37	TYR	0	-0.019	-0.040	11.802	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.030	0.011	7.112	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.872	0.935	11.728	-0.497	-0.497	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.924	0.960	14.408	-0.356	-0.356	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.002	0.021	12.705	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	42	CYS	0	-0.073	-0.005	13.948	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.046	0.027	16.875	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	44	THR	0	-0.048	-0.034	20.491	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.043	0.005	21.907	0.004	0.004	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.001	-0.013	20.988	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	47	GLY	0	-0.013	-0.003	25.011	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.014	0.003	28.180	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	PRO	0	-0.059	-0.027	30.581	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	50	LYS	1	1.000	0.993	31.062	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.006	0.010	34.791	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.027	0.016	37.493	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.883	-0.961	37.908	0.030	0.030	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.823	0.939	39.133	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.041	-0.030	41.023	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.039	0.049	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	PHE	0	-0.015	-0.045	40.180	0.000	0.000	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.073	-0.055	39.766	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.989	-0.988	41.787	0.007	0.007	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.921	-0.943	44.715	0.014	0.014	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.102	-0.049	41.247	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.003	0.000	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1	LEU	0	-0.042	-0.028	37.403	0.002	0.002	0.000	0.000	0.000	0.000
55	A	2	PRO	0	-0.010	0.013	37.176	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	3	GLU	-1	-0.913	-0.965	34.337	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	4	SER	0	-0.024	-0.028	32.617	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	5	PHE	0	-0.033	-0.007	32.641	0.001	0.001	0.000	0.000	0.000	0.000
59	A	6	ASP	-1	-0.722	-0.863	30.444	0.076	0.076	0.000	0.000	0.000	0.000
60	A	7	ALA	0	-0.005	-0.004	32.137	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	8	ARG	1	0.826	0.903	26.572	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	9	GLU	-1	-0.968	-0.975	33.249	0.045	0.045	0.000	0.000	0.000	0.000
63	A	10	GLN	0	-0.067	-0.019	35.792	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	11	TRP	0	0.005	-0.011	35.404	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	12	SER	0	0.109	0.059	36.834	0.004	0.004	0.000	0.000	0.000	0.000
66	A	13	ASN	0	-0.104	-0.054	37.919	0.004	0.004	0.000	0.000	0.000	0.000
67	A	14	CYS	0	-0.042	0.019	36.904	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	15	PRO	0	0.029	0.021	34.930	0.003	0.003	0.000	0.000	0.000	0.000
69	A	16	THR	0	0.058	0.009	32.422	0.005	0.005	0.000	0.000	0.000	0.000
70	A	17	ILE	0	0.002	0.024	30.805	0.010	0.010	0.000	0.000	0.000	0.000
71	A	18	ALA	0	-0.020	-0.034	28.900	0.000	0.000	0.000	0.000	0.000	0.000
72	A	19	GLN	0	-0.092	-0.044	27.907	0.008	0.008	0.000	0.000	0.000	0.000
73	A	20	ILE	0	0.008	0.012	21.975	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	21	ARG	1	0.831	0.929	24.767	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	22	ASP	-1	-0.839	-0.950	20.016	0.409	0.409	0.000	0.000	0.000	0.000
76	A	23	GLN	0	-0.004	0.004	19.062	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	24	GLY	0	0.035	0.020	19.779	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	25	SER	0	-0.012	-0.014	17.967	0.050	0.050	0.000	0.000	0.000	0.000
79	A	26	CYS	0	-0.056	-0.022	18.968	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	27	GLY	0	0.078	0.045	20.476	0.015	0.015	0.000	0.000	0.000	0.000
81	A	28	SER	0	-0.054	-0.075	21.278	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	29	SER	0	0.024	0.028	20.319	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	30	TRP	0	-0.049	-0.025	22.698	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	31	ALA	0	-0.009	-0.013	25.473	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	32	PHE	0	-0.042	-0.040	24.316	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	33	GLY	0	0.091	0.053	25.572	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	34	ALA	0	-0.014	0.007	26.534	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	35	VAL	0	-0.006	-0.031	29.383	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	36	GLU	-1	-0.911	-0.942	25.259	0.184	0.184	0.000	0.000	0.000	0.000
90	A	37	ALA	0	0.026	0.018	29.924	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	38	MET	0	-0.056	-0.033	31.781	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	39	SER	0	-0.021	-0.023	33.145	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	40	ASP	-1	-0.778	-0.895	31.826	0.100	0.100	0.000	0.000	0.000	0.000
94	A	41	ARG	1	0.786	0.895	34.981	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	42	ILE	0	-0.025	-0.004	37.714	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	44	ILE	0	0.050	0.021	36.190	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	45	HIS	0	-0.109	-0.072	39.736	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	46	THR	0	-0.074	-0.051	43.114	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	47	ASN	0	-0.028	-0.026	44.443	0.000	0.000	0.000	0.000	0.000	0.000
100	A	48	GLY	0	0.007	-0.004	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	49	ARG	1	0.846	0.937	43.385	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	50	VAL	0	-0.012	-0.005	42.748	0.000	0.000	0.000	0.000	0.000	0.000
103	A	51	ASN	0	0.038	0.008	38.019	0.001	0.001	0.000	0.000	0.000	0.000
104	A	52	VAL	0	-0.034	-0.009	38.168	0.001	0.001	0.000	0.000	0.000	0.000
105	A	53	GLU	-1	-0.845	-0.915	32.466	0.138	0.138	0.000	0.000	0.000	0.000
106	A	54	VAL	0	-0.020	-0.020	34.177	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	55	SER	0	-0.029	-0.008	33.054	0.010	0.010	0.000	0.000	0.000	0.000
108	A	56	ALA	0	0.036	0.017	28.377	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	57	GLU	-1	-0.787	-0.881	30.484	0.168	0.168	0.000	0.000	0.000	0.000
110	A	58	ASP	-1	-0.690	-0.846	31.592	0.100	0.100	0.000	0.000	0.000	0.000
111	A	59	LEU	0	-0.034	0.005	30.708	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.012	0.002	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	61	THR	0	-0.004	-0.001	30.353	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	62	CYS	0	-0.070	-0.033	32.922	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	63	CYS	0	-0.011	0.013	31.139	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	64	GLY	0	-0.015	-0.007	34.661	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	65	ILE	0	0.053	0.012	33.392	0.004	0.004	0.000	0.000	0.000	0.000
118	A	66	GLN	0	-0.080	-0.046	34.333	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	68	GLY	0	0.037	0.026	29.559	0.004	0.004	0.000	0.000	0.000	0.000
120	A	69	ASP	-1	-0.902	-0.935	27.189	0.146	0.146	0.000	0.000	0.000	0.000
121	A	70	GLY	0	0.075	0.025	26.920	0.013	0.013	0.000	0.000	0.000	0.000
122	A	72	ASN	0	-0.058	-0.028	22.497	0.046	0.046	0.000	0.000	0.000	0.000
123	A	73	GLY	0	0.018	0.028	23.307	0.003	0.003	0.000	0.000	0.000	0.000
124	A	74	GLY	0	-0.007	-0.011	24.002	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	75	TYR	0	-0.021	-0.026	26.269	0.003	0.003	0.000	0.000	0.000	0.000
126	A	76	PRO	0	0.092	0.038	26.666	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	77	SER	0	-0.009	0.001	29.310	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	78	GLY	0	0.014	0.008	32.560	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	79	ALA	0	0.067	0.021	31.075	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	80	TRP	0	0.005	-0.001	30.973	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	81	ASN	0	-0.024	-0.019	35.261	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	82	PHE	0	-0.036	-0.008	36.223	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	83	TRP	0	0.011	0.018	36.650	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	84	THR	0	-0.028	-0.010	38.494	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	85	ARG	1	0.896	0.947	41.357	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	86	LYS	1	0.891	0.940	40.913	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	87	GLY	0	0.032	0.041	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	88	LEU	0	-0.053	-0.036	34.575	0.003	0.003	0.000	0.000	0.000	0.000
139	A	89	VAL	0	-0.018	0.014	37.736	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	90	SER	0	-0.008	-0.001	37.354	0.006	0.006	0.000	0.000	0.000	0.000
141	A	91	GLY	0	-0.031	-0.036	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	92	GLY	0	0.039	0.039	32.993	0.003	0.003	0.000	0.000	0.000	0.000
143	A	93	VAL	0	0.053	0.016	26.833	0.006	0.006	0.000	0.000	0.000	0.000
144	A	94	TYR	0	0.071	0.047	26.742	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	95	ASN	0	-0.047	-0.020	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	96	SER	0	-0.014	-0.027	31.492	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	97	HIS	1	0.829	0.917	33.010	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	98	ILE	0	0.041	0.041	34.576	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	99	GLY	0	0.012	0.003	36.129	0.004	0.004	0.000	0.000	0.000	0.000
150	A	100	CYS	0	-0.064	0.020	38.566	0.005	0.005	0.000	0.000	0.000	0.000
151	A	101	LEU	0	0.004	-0.012	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	102	PRO	0	0.004	0.011	32.750	0.005	0.005	0.000	0.000	0.000	0.000
153	A	103	TYR	0	-0.016	0.002	23.688	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	104	THR	0	-0.020	-0.045	29.494	0.007	0.007	0.000	0.000	0.000	0.000
155	A	105	ILE	0	-0.043	-0.022	23.198	0.003	0.003	0.000	0.000	0.000	0.000
156	A	106	PRO	0	-0.034	-0.012	23.293	0.000	0.000	0.000	0.000	0.000	0.000
157	A	107	PRO	0	0.016	-0.001	21.205	0.018	0.018	0.000	0.000	0.000	0.000
158	A	108	CYS	0	0.044	0.016	13.245	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	109	GLU	-1	-0.929	-0.936	17.022	0.416	0.416	0.000	0.000	0.000	0.000
160	A	110	HIS	0	0.050	0.029	12.099	0.070	0.070	0.000	0.000	0.000	0.000
161	A	111	HIS	0	0.079	0.035	12.019	0.271	0.271	0.000	0.000	0.000	0.000
162	A	112	VAL	0	-0.023	0.010	14.078	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	113	ASN	0	-0.028	-0.052	11.721	0.096	0.096	0.000	0.000	0.000	0.000
164	A	114	GLY	0	0.006	0.001	14.860	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	115	ALA	0	-0.025	-0.008	17.527	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	116	ARG	1	0.912	0.945	14.920	-0.417	-0.417	0.000	0.000	0.000	0.000
167	A	117	PRO	0	-0.010	0.012	15.336	0.032	0.032	0.000	0.000	0.000	0.000
168	A	118	PRO	0	0.017	0.026	12.554	0.014	0.014	0.000	0.000	0.000	0.000
169	A	120	THR	0	-0.005	-0.012	13.360	0.065	0.065	0.000	0.000	0.000	0.000
170	A	121	GLY	0	0.024	0.002	15.294	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	122	GLU	-1	-0.973	-0.968	17.113	0.285	0.285	0.000	0.000	0.000	0.000
172	A	123	GLY	0	-0.050	-0.017	20.528	0.000	0.000	0.000	0.000	0.000	0.000
173	A	124	ASP	-1	-0.910	-0.959	24.048	0.189	0.189	0.000	0.000	0.000	0.000
174	A	125	THR	0	-0.001	-0.004	26.760	0.007	0.007	0.000	0.000	0.000	0.000
175	A	126	PRO	0	0.023	0.027	28.633	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	127	LYS	1	0.961	0.971	31.418	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	129	ASN	0	-0.025	-0.015	36.764	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	130	LYS	1	0.942	0.968	38.903	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	131	MET	0	-0.082	-0.053	40.459	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	133	GLU	-1	-0.842	-0.918	36.394	0.121	0.121	0.000	0.000	0.000	0.000
181	A	134	ALA	0	-0.017	-0.018	40.098	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	135	GLY	0	0.023	0.008	42.204	0.003	0.003	0.000	0.000	0.000	0.000
183	A	136	TYR	0	-0.029	-0.007	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	137	SER	0	-0.012	-0.013	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	138	THR	0	-0.023	-0.020	45.403	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	139	SER	0	0.046	0.031	45.601	0.004	0.004	0.000	0.000	0.000	0.000
187	A	140	TYR	0	0.071	-0.009	38.973	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	141	LYS	1	0.922	0.941	44.033	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	142	GLU	-1	-1.030	-1.024	46.259	0.056	0.056	0.000	0.000	0.000	0.000
190	A	143	ASP	-1	-0.787	-0.903	41.736	0.086	0.086	0.000	0.000	0.000	0.000
191	A	144	LYS	1	0.697	0.864	39.500	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	145	HIS	0	0.067	0.075	40.144	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	146	TYR	0	-0.016	-0.017	40.897	0.002	0.002	0.000	0.000	0.000	0.000
194	A	147	GLY	0	0.040	0.025	41.071	0.000	0.000	0.000	0.000	0.000	0.000
195	A	148	TYR	0	-0.078	-0.053	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	149	THR	0	-0.012	-0.025	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	150	SER	0	0.005	0.015	37.050	0.001	0.001	0.000	0.000	0.000	0.000
198	A	151	TYR	0	-0.122	-0.076	37.470	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	152	SER	0	0.042	-0.008	34.933	0.006	0.006	0.000	0.000	0.000	0.000
200	A	153	VAL	0	-0.018	-0.013	33.762	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	154	SER	0	0.054	0.032	33.999	0.000	0.000	0.000	0.000	0.000	0.000
202	A	155	ASP	-1	-0.936	-0.960	31.184	0.018	0.018	0.000	0.000	0.000	0.000
203	A	156	SER	0	0.008	0.008	32.742	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	157	GLU	-1	-0.842	-0.930	31.436	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	158	LYS	1	0.993	0.971	33.074	0.005	0.005	0.000	0.000	0.000	0.000
206	A	159	GLU	-1	-0.728	-0.872	36.333	0.025	0.025	0.000	0.000	0.000	0.000
207	A	160	ILE	0	0.002	0.013	30.269	0.004	0.004	0.000	0.000	0.000	0.000
208	A	161	MET	0	-0.038	-0.012	32.741	0.003	0.003	0.000	0.000	0.000	0.000
209	A	162	ALA	0	0.031	0.020	34.839	0.002	0.002	0.000	0.000	0.000	0.000
210	A	163	GLU	-1	-0.790	-0.886	35.646	0.051	0.051	0.000	0.000	0.000	0.000
211	A	164	ILE	0	0.010	0.000	30.857	0.003	0.003	0.000	0.000	0.000	0.000
212	A	165	TYR	0	-0.041	-0.012	35.165	0.002	0.002	0.000	0.000	0.000	0.000
213	A	166	LYS	1	0.893	0.958	37.741	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	167	ASN	0	-0.099	-0.064	38.770	0.000	0.000	0.000	0.000	0.000	0.000
215	A	168	GLY	0	0.072	0.052	36.167	0.004	0.004	0.000	0.000	0.000	0.000
216	A	169	PRO	0	-0.054	-0.031	30.727	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	170	VAL	0	-0.011	0.001	30.119	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	171	GLU	-1	-0.810	-0.909	27.002	0.136	0.136	0.000	0.000	0.000	0.000
219	A	172	GLY	0	0.003	0.004	26.390	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	173	ALA	0	0.007	0.006	23.002	0.017	0.017	0.000	0.000	0.000	0.000
221	A	174	PHE	0	-0.060	-0.021	16.862	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	175	THR	0	-0.010	-0.010	16.851	0.023	0.023	0.000	0.000	0.000	0.000
223	A	176	VAL	0	0.008	0.015	12.353	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	177	PHE	0	0.028	0.005	11.805	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	178	SER	0	-0.020	-0.036	6.586	0.065	0.065	0.000	0.000	0.000	0.000
226	A	179	ASP	-1	-0.691	-0.871	7.630	-0.097	-0.097	0.000	0.000	0.000	0.000
227	A	180	PHE	0	0.011	0.038	8.590	0.107	0.107	0.000	0.000	0.000	0.000
228	A	181	LEU	0	0.007	0.004	7.514	0.061	0.061	0.000	0.000	0.000	0.000
229	A	182	THR	0	-0.089	-0.060	5.821	0.124	0.124	0.000	0.000	0.000	0.000
230	A	183	TYR	0	-0.004	-0.015	8.842	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	184	LYS	1	0.906	0.972	11.963	-0.430	-0.430	0.000	0.000	0.000	0.000
232	A	185	SER	0	0.016	0.013	14.577	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	186	GLY	0	0.051	0.039	17.107	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	187	VAL	0	0.017	0.000	19.725	0.032	0.032	0.000	0.000	0.000	0.000
235	A	188	TYR	0	-0.021	-0.019	12.760	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	189	LYS	1	0.950	0.975	16.574	0.150	0.150	0.000	0.000	0.000	0.000
237	A	190	HIS	1	0.832	0.923	11.891	0.153	0.153	0.000	0.000	0.000	0.000
238	A	191	GLU	-1	-0.855	-0.912	11.984	-0.379	-0.379	0.000	0.000	0.000	0.000
239	A	192	ALA	0	-0.044	-0.030	8.845	-0.098	-0.098	0.000	0.000	0.000	0.000
240	A	193	GLY	0	0.004	-0.004	7.834	0.053	0.053	0.000	0.000	0.000	0.000
241	A	194	ASP	-1	-0.854	-0.920	8.614	0.116	0.116	0.000	0.000	0.000	0.000
242	A	195	VAL	0	-0.040	-0.024	11.001	0.024	0.024	0.000	0.000	0.000	0.000
243	A	196	MET	0	-0.088	-0.037	9.984	0.094	0.094	0.000	0.000	0.000	0.000
244	A	197	GLY	0	0.013	-0.013	13.081	0.003	0.003	0.000	0.000	0.000	0.000
245	A	198	GLY	0	0.029	0.017	16.695	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	199	HIS	0	-0.015	-0.019	17.471	0.028	0.028	0.000	0.000	0.000	0.000
247	A	200	ALA	0	0.036	0.028	19.675	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	201	ILE	0	-0.042	-0.008	20.501	0.023	0.023	0.000	0.000	0.000	0.000
249	A	202	ARG	1	0.944	0.984	23.393	-0.150	-0.150	0.000	0.000	0.000	0.000
250	A	203	ILE	0	-0.004	0.006	25.527	0.004	0.004	0.000	0.000	0.000	0.000
251	A	204	LEU	0	-0.036	-0.035	26.381	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	205	GLY	0	0.047	0.012	29.205	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	206	TRP	0	-0.037	-0.013	28.582	0.005	0.005	0.000	0.000	0.000	0.000
254	A	207	GLY	0	0.064	0.035	29.305	0.003	0.003	0.000	0.000	0.000	0.000
255	A	208	ILE	0	-0.006	0.001	28.918	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	209	GLU	-1	-0.916	-0.965	23.474	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	210	ASN	0	-0.028	-0.028	24.671	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	211	GLY	0	0.004	0.014	27.113	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	212	VAL	0	-0.007	-0.002	23.322	0.000	0.000	0.000	0.000	0.000	0.000
260	A	213	PRO	0	0.015	0.026	26.578	0.010	0.010	0.000	0.000	0.000	0.000
261	A	214	TYR	0	0.029	-0.023	23.873	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	215	TRP	0	-0.022	-0.027	24.505	0.006	0.006	0.000	0.000	0.000	0.000
263	A	216	LEU	0	-0.023	-0.022	24.010	0.004	0.004	0.000	0.000	0.000	0.000
264	A	217	VAL	0	-0.004	-0.011	21.533	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	218	ALA	0	0.022	0.015	22.323	0.011	0.011	0.000	0.000	0.000	0.000
266	A	219	ASN	0	0.002	0.006	15.999	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	220	SER	0	0.033	0.024	20.053	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	221	TRP	0	-0.051	-0.043	12.806	0.055	0.055	0.000	0.000	0.000	0.000
269	A	222	ASN	0	0.037	0.009	17.122	0.097	0.097	0.000	0.000	0.000	0.000
270	A	223	ALA	0	0.009	-0.012	18.908	0.018	0.018	0.000	0.000	0.000	0.000
271	A	224	ASP	-1	-0.902	-0.943	17.271	0.341	0.341	0.000	0.000	0.000	0.000
272	A	225	TRP	0	-0.074	-0.013	11.590	0.004	0.004	0.000	0.000	0.000	0.000
273	A	226	GLY	0	-0.044	-0.027	14.500	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	227	ASP	-1	-0.931	-0.966	15.898	0.125	0.125	0.000	0.000	0.000	0.000
275	A	228	ASN	0	-0.051	-0.033	19.427	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	229	GLY	0	0.057	0.044	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	230	PHE	0	-0.065	-0.037	20.290	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	231	PHE	0	-0.013	-0.020	17.692	0.021	0.021	0.000	0.000	0.000	0.000
279	A	232	LYS	1	0.948	0.993	19.643	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	233	ILE	0	-0.011	0.011	18.911	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	234	LEU	0	-0.021	-0.018	20.839	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	235	ARG	1	0.796	0.918	22.853	0.008	0.008	0.000	0.000	0.000	0.000
283	A	236	GLY	0	0.031	0.013	26.401	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	237	GLU	-1	-0.991	-0.984	24.486	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	238	ASN	0	0.043	0.015	25.798	0.004	0.004	0.000	0.000	0.000	0.000
286	A	239	HIS	0	0.079	0.040	18.537	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	240	CYS	0	-0.069	-0.034	18.168	0.013	0.013	0.000	0.000	0.000	0.000
288	A	241	GLY	0	0.051	0.020	20.706	0.021	0.021	0.000	0.000	0.000	0.000
289	A	242	ILE	0	-0.043	-0.006	22.102	0.010	0.010	0.000	0.000	0.000	0.000
290	A	243	GLU	-1	-0.772	-0.898	24.080	0.013	0.013	0.000	0.000	0.000	0.000
291	A	244	SER	0	-0.053	-0.028	26.760	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	245	GLU	-1	-0.941	-0.988	26.735	0.086	0.086	0.000	0.000	0.000	0.000
293	A	246	ILE	0	0.034	0.033	28.313	0.009	0.009	0.000	0.000	0.000	0.000
294	A	247	VAL	0	-0.030	-0.014	30.233	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	248	ALA	0	0.021	0.002	32.298	0.004	0.004	0.000	0.000	0.000	0.000
296	A	249	GLY	0	0.069	0.019	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	250	ILE	0	-0.023	0.022	38.190	0.001	0.001	0.000	0.000	0.000	0.000
298	A	251	PRO	0	0.046	0.020	39.663	0.000	0.000	0.000	0.000	0.000	0.000
299	A	252	ARG	1	0.886	0.944	41.864	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	253	THR	0	0.041	0.018	45.376	0.001	0.001	0.000	0.000	0.000	0.000
301	A	254	GLN	0	-0.001	-0.016	46.933	0.001	0.001	0.000	0.000	0.000	0.000
302	A	255	GLN	0	-0.017	-0.019	46.666	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	256	TYR	0	-0.002	-0.020	42.586	0.000	0.000	0.000	0.000	0.000	0.000
304	A	257	TRP	0	0.024	0.009	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	258	GLY	0	-0.033	-0.013	52.322	0.000	0.000	0.000	0.000	0.000	0.000
306	A	259	ARG	1	0.907	0.961	46.268	-0.062	-0.062	0.000	0.000	0.000	0.000
307	A	260	PHE	0	-0.004	0.013	45.659	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)