FMO DATABASE

FMODB ID: 5JZ1Z

Calculation Name: 2PV3-A-Xray372

Preferred Name: Chaperone SurA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2PV3

Chain ID: A

ChEMBL ID: CHEMBL4295570

UniProt ID: P0ABZ6

Base Structure: X-ray

Registration Date: 2023-09-20

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3292568.47032
FMO2-HF: Nuclear repulsion	3179683.9858
FMO2-HF: Total energy	-112884.48452
FMO2-MP2: Total energy	-113209.446702

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:25:VAL)

Summations of interaction energy for fragment #1(A:25: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.
0.735	3.776	0.155	-1.274	-1.922	0.003

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.008

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	27	LYS	1	0.780	0.876	2.979	0.590	3.479	0.140	-1.277	-1.752	0.003
4	A	28	VAL	0	0.004	0.007	3.661	0.107	0.259	0.015	0.003	-0.170	0.000
5	A	29	ALA	0	0.003	0.016	7.157	0.126	0.126	0.000	0.000	0.000	0.000
6	A	30	ALA	0	0.001	-0.024	9.996	0.148	0.148	0.000	0.000	0.000	0.000
7	A	31	VAL	0	-0.005	0.002	11.551	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.004	-0.005	13.703	0.031	0.031	0.000	0.000	0.000	0.000
9	A	33	ASN	0	-0.002	0.001	17.096	0.005	0.005	0.000	0.000	0.000	0.000
10	A	34	ASN	0	-0.050	-0.026	17.468	0.035	0.035	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.036	0.019	14.804	0.003	0.003	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.036	-0.015	10.048	0.033	0.033	0.000	0.000	0.000	0.000
13	A	37	VAL	0	0.009	0.022	12.060	0.010	0.010	0.000	0.000	0.000	0.000
14	A	38	LEU	0	0.024	0.004	6.934	0.018	0.018	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.718	-0.845	6.903	-0.702	-0.702	0.000	0.000	0.000	0.000
16	A	40	SER	0	-0.008	-0.006	8.624	0.147	0.147	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.896	-0.931	10.351	-0.772	-0.772	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.009	-0.018	12.370	0.120	0.120	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.825	-0.922	10.918	-0.742	-0.742	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.011	0.017	13.429	0.067	0.067	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.011	-0.006	14.950	0.090	0.090	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.036	0.050	16.467	0.085	0.085	0.000	0.000	0.000	0.000
23	A	47	GLN	0	0.004	0.013	17.538	0.019	0.019	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.060	-0.041	19.239	0.050	0.050	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.030	0.011	21.519	0.038	0.038	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.861	0.897	19.905	0.339	0.339	0.000	0.000	0.000	0.000
27	A	51	LEU	0	-0.007	0.010	23.413	0.023	0.023	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.031	-0.046	25.017	0.037	0.037	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.015	0.010	27.008	0.016	0.016	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.019	0.007	28.019	0.015	0.015	0.000	0.000	0.000	0.000
31	A	55	GLN	0	-0.062	-0.028	29.209	0.011	0.011	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.006	0.004	31.129	0.011	0.011	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.893	0.946	33.048	0.124	0.124	0.000	0.000	0.000	0.000
34	A	58	GLN	0	0.038	0.029	31.789	0.009	0.009	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.050	-0.026	30.567	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.017	-0.018	24.863	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.006	-0.001	25.791	0.009	0.009	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.799	-0.875	25.091	-0.188	-0.188	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.799	-0.910	19.888	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	64	ALA	0	-0.022	0.008	20.029	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	65	THR	0	0.001	-0.029	20.598	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.020	0.001	21.497	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.836	0.871	11.048	0.658	0.658	0.000	0.000	0.000	0.000
44	A	68	HIS	0	-0.038	-0.011	18.186	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.008	-0.021	19.939	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	70	ILE	0	0.005	0.007	17.063	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	MET	0	-0.014	0.004	13.481	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.789	-0.869	17.475	-0.231	-0.231	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.742	0.845	20.789	0.309	0.309	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.055	0.023	15.091	0.004	0.004	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.032	-0.017	16.920	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	76	MET	0	0.003	0.006	18.816	0.019	0.019	0.000	0.000	0.000	0.000
53	A	77	ASP	-1	-0.834	-0.910	19.981	-0.305	-0.305	0.000	0.000	0.000	0.000
54	A	78	GLN	0	-0.012	-0.003	15.420	0.066	0.066	0.000	0.000	0.000	0.000
55	A	79	ILE	0	-0.022	-0.009	19.371	0.019	0.019	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.033	-0.010	22.017	0.020	0.020	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.006	0.006	19.069	0.012	0.012	0.000	0.000	0.000	0.000
58	A	82	GLN	0	-0.019	-0.021	17.948	0.047	0.047	0.000	0.000	0.000	0.000
59	A	83	MET	0	-0.045	-0.017	22.396	0.023	0.023	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.024	0.006	25.661	0.015	0.015	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.045	-0.023	19.729	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	86	LYS	1	0.926	0.973	24.714	0.115	0.115	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.037	-0.008	26.860	0.019	0.019	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.012	0.005	28.953	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.042	-0.010	28.500	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.924	0.954	26.741	0.126	0.126	0.000	0.000	0.000	0.000
67	A	91	ILE	0	0.049	0.030	28.948	0.006	0.006	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.018	-0.015	29.660	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.770	-0.858	28.069	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	94	GLU	-1	-0.786	-0.868	30.819	-0.104	-0.104	0.000	0.000	0.000	0.000
71	A	95	GLN	0	-0.006	-0.019	33.169	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	96	LEU	0	-0.026	-0.009	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.816	-0.899	29.696	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.043	-0.021	31.552	0.004	0.004	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.025	0.014	31.104	0.001	0.001	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.002	-0.004	27.300	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	101	ALA	0	-0.001	0.010	30.608	0.001	0.001	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.048	-0.027	33.796	0.006	0.006	0.000	0.000	0.000	0.000
79	A	103	ILE	0	0.065	0.035	29.877	0.004	0.004	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.015	0.008	31.620	0.000	0.000	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.928	0.968	33.006	0.104	0.104	0.000	0.000	0.000	0.000
82	A	106	GLN	0	-0.021	-0.021	35.447	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.045	-0.014	32.819	0.003	0.003	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.034	-0.011	35.102	0.003	0.003	0.000	0.000	0.000	0.000
85	A	109	MET	0	-0.016	0.006	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.039	-0.037	34.296	0.005	0.005	0.000	0.000	0.000	0.000
87	A	111	LEU	0	0.061	0.021	32.010	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.782	-0.882	31.046	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	113	GLN	0	0.008	-0.001	30.368	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	114	MET	0	0.018	0.025	27.535	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.833	0.903	26.122	0.137	0.137	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.013	-0.013	25.732	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.906	0.946	27.756	0.147	0.147	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.042	0.032	23.110	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.024	-0.010	21.797	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.088	-0.039	22.542	0.002	0.002	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.922	-0.957	22.735	-0.277	-0.277	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.017	0.025	18.617	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.033	-0.009	17.269	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	124	ASN	0	0.000	-0.017	16.439	0.066	0.066	0.000	0.000	0.000	0.000
101	A	125	TYR	0	0.052	0.013	20.081	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	126	ASN	0	0.032	-0.001	19.275	0.014	0.014	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.001	0.010	16.156	0.005	0.005	0.000	0.000	0.000	0.000
104	A	128	TYR	0	0.079	0.056	18.354	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	129	ARG	1	0.783	0.852	21.795	0.180	0.180	0.000	0.000	0.000	0.000
106	A	130	ASN	0	0.001	-0.019	18.499	0.040	0.040	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.003	0.013	18.404	0.010	0.010	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.058	0.017	20.599	0.011	0.011	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.824	0.873	23.875	0.200	0.200	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.898	0.966	17.208	0.434	0.434	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.778	-0.871	23.188	-0.269	-0.269	0.000	0.000	0.000	0.000
112	A	136	MET	0	-0.060	-0.011	25.524	0.018	0.018	0.000	0.000	0.000	0.000
113	A	137	ILE	0	0.018	0.001	24.322	0.014	0.014	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.004	-0.001	22.197	0.013	0.013	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.047	-0.044	26.820	0.014	0.014	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.899	-0.932	30.152	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.042	0.012	27.952	0.011	0.011	0.000	0.000	0.000	0.000
118	A	142	ARG	1	0.916	0.964	28.638	0.168	0.168	0.000	0.000	0.000	0.000
119	A	143	ASN	0	0.005	0.006	31.089	0.004	0.004	0.000	0.000	0.000	0.000
120	A	144	ASN	0	-0.070	-0.053	34.333	0.015	0.015	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.844	-0.924	32.399	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.008	0.012	33.939	0.007	0.007	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.917	0.957	36.616	0.083	0.083	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.839	0.913	37.246	0.091	0.091	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.733	0.854	36.136	0.094	0.094	0.000	0.000	0.000	0.000
126	A	150	ILE	0	-0.022	0.015	40.076	0.003	0.003	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.010	-0.014	42.675	0.002	0.002	0.000	0.000	0.000	0.000
128	A	152	ILE	0	-0.033	-0.011	46.452	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.031	0.014	49.171	0.002	0.002	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.022	-0.011	52.606	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	GLN	0	0.026	0.017	55.168	0.000	0.000	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.755	-0.848	49.673	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	157	VAL	0	-0.016	-0.008	52.397	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.794	-0.885	54.653	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.020	-0.023	56.223	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.004	0.002	51.671	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	ALA	0	-0.028	-0.015	55.816	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	GLN	0	0.009	0.005	58.233	0.001	0.001	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.007	0.002	55.692	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.015	-0.022	55.677	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.039	0.019	57.998	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	ASN	0	-0.112	-0.061	61.184	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.037	-0.016	55.049	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	ASN	0	-0.083	-0.029	59.111	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.832	-0.886	60.258	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.077	-0.042	58.659	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.025	-0.030	59.221	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.058	-0.043	61.958	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.795	-0.887	64.019	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.015	0.000	62.253	0.001	0.001	0.000	0.000	0.000	0.000
151	A	175	ASN	0	-0.004	0.018	66.305	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.014	0.001	62.254	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	SER	0	0.007	0.013	66.826	0.000	0.000	0.000	0.000	0.000	0.000
154	A	178	HIS	0	-0.022	-0.016	60.264	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	179	ILE	0	-0.001	-0.002	63.060	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.050	-0.010	57.853	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	181	ILE	0	0.033	0.007	59.737	0.002	0.002	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.027	-0.011	57.703	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.028	-0.021	52.612	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	PRO	0	-0.010	-0.008	52.711	0.000	0.000	0.000	0.000	0.000	0.000
161	A	185	GLU	-1	-0.889	-0.924	47.899	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.064	-0.050	45.447	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	187	PRO	0	-0.056	-0.004	48.377	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	THR	0	0.015	-0.020	48.671	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	189	SER	0	0.042	-0.001	48.818	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.847	-0.904	50.362	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	191	GLN	0	-0.013	0.002	53.040	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.036	-0.022	49.957	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ASN	0	0.044	0.011	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.874	-0.928	54.887	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.019	-0.009	56.519	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.853	-0.904	53.183	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.013	-0.025	56.876	0.001	0.001	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.011	-0.006	59.601	0.002	0.002	0.000	0.000	0.000	0.000
175	A	199	ALA	0	-0.004	-0.008	59.213	0.001	0.001	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.844	0.898	54.203	0.045	0.045	0.000	0.000	0.000	0.000
177	A	201	ALA	0	0.025	0.019	61.588	0.001	0.001	0.000	0.000	0.000	0.000
178	A	202	ILE	0	-0.018	-0.013	64.510	0.001	0.001	0.000	0.000	0.000	0.000
179	A	203	VAL	0	-0.018	-0.010	61.259	0.001	0.001	0.000	0.000	0.000	0.000
180	A	204	ASP	-1	-0.821	-0.907	64.709	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	205	GLN	0	-0.027	-0.017	66.960	0.001	0.001	0.000	0.000	0.000	0.000
182	A	206	ALA	0	-0.041	-0.019	67.681	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.799	0.899	62.020	0.038	0.038	0.000	0.000	0.000	0.000
184	A	208	ASN	0	-0.032	-0.021	69.977	0.001	0.001	0.000	0.000	0.000	0.000
185	A	209	GLY	0	0.023	0.023	73.253	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	ALA	0	-0.068	-0.052	74.535	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.779	-0.881	73.683	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	212	PHE	0	0.009	0.012	65.001	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	GLY	0	0.053	0.030	70.480	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	214	LYS	1	0.937	0.959	72.484	0.026	0.026	0.000	0.000	0.000	0.000
191	A	215	LEU	0	-0.024	-0.014	69.547	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	ALA	0	-0.002	0.004	68.285	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	217	ILE	0	-0.010	0.004	69.156	0.000	0.000	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.050	-0.016	71.457	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	HIS	1	0.868	0.925	65.652	0.033	0.033	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.041	0.008	64.759	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.007	0.003	62.165	0.001	0.001	0.000	0.000	0.000	0.000
198	A	222	ASP	-1	-0.781	-0.900	62.385	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	223	GLN	0	-0.015	-0.025	64.147	0.001	0.001	0.000	0.000	0.000	0.000
200	A	224	GLN	0	0.056	0.038	66.446	0.002	0.002	0.000	0.000	0.000	0.000
201	A	225	ALA	0	-0.001	0.019	66.991	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.021	-0.012	68.658	0.001	0.001	0.000	0.000	0.000	0.000
203	A	227	ASN	0	-0.034	-0.008	71.309	0.002	0.002	0.000	0.000	0.000	0.000
204	A	228	GLY	0	0.012	0.013	72.260	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.023	0.003	67.907	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	GLN	0	-0.097	-0.048	67.475	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	231	MET	0	-0.014	-0.005	62.775	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	GLY	0	0.016	0.018	66.911	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	TRP	0	-0.048	-0.031	67.913	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	GLY	0	0.049	0.030	64.789	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	ARG	1	0.756	0.853	61.739	0.044	0.044	0.000	0.000	0.000	0.000
212	A	236	ILE	0	0.010	0.001	58.498	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.035	-0.033	57.153	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.837	-0.895	56.866	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.015	0.009	58.017	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.006	-0.006	53.698	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.047	0.022	51.330	0.001	0.001	0.000	0.000	0.000	0.000
218	A	242	ILE	0	-0.009	-0.003	49.369	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	PHE	0	0.008	-0.005	51.941	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	0.056	0.030	54.529	0.001	0.001	0.000	0.000	0.000	0.000
221	A	245	GLN	0	-0.044	-0.036	48.380	0.000	0.000	0.000	0.000	0.000	0.000
222	A	246	ALA	0	-0.005	0.006	53.379	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.007	-0.002	55.660	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	SER	0	-0.052	-0.017	55.297	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	THR	0	0.003	-0.003	56.837	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.044	-0.008	59.642	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.909	0.939	62.699	0.037	0.037	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.801	0.877	66.382	0.031	0.031	0.000	0.000	0.000	0.000
229	A	253	GLY	0	0.004	0.006	69.535	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	ASP	-1	-0.822	-0.880	64.398	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	255	ILE	0	-0.013	-0.015	64.222	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	VAL	0	-0.016	0.007	58.557	0.000	0.000	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.019	0.016	57.800	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	PRO	0	-0.034	-0.007	56.447	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.022	-0.005	52.823	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.957	0.985	48.381	0.061	0.061	0.000	0.000	0.000	0.000
237	A	261	SER	0	0.008	-0.006	50.314	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.040	0.005	49.561	0.001	0.001	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.007	0.016	50.223	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	GLY	0	0.026	0.020	53.355	0.002	0.002	0.000	0.000	0.000	0.000
241	A	265	PHE	0	-0.004	-0.009	52.854	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	266	HIS	1	0.836	0.913	54.880	0.052	0.052	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.004	0.003	58.437	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.026	0.008	59.698	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.902	0.948	62.996	0.033	0.033	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.031	0.021	64.209	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.053	-0.039	66.817	0.002	0.002	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.834	-0.927	69.250	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	273	LEU	0	0.003	0.025	65.539	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	ALA	0	0.057	0.013	61.689	0.000	0.000	0.000	0.000	0.000	0.000
251	A	392	ALA	0	0.035	0.006	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	393	GLN	0	0.034	0.027	57.507	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	394	LYS	1	0.887	0.917	57.005	0.040	0.040	0.000	0.000	0.000	0.000
254	A	395	ASP	-1	-0.818	-0.862	54.474	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	396	ARG	1	0.951	0.973	51.513	0.060	0.060	0.000	0.000	0.000	0.000
256	A	397	ALA	0	0.049	0.028	52.139	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	398	TYR	0	0.029	0.002	48.316	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	399	ARG	1	0.826	0.869	48.617	0.060	0.060	0.000	0.000	0.000	0.000
259	A	400	MET	0	-0.041	-0.007	47.405	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	401	LEU	0	0.011	0.003	47.116	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	402	MET	0	0.005	0.010	44.714	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	403	ASN	0	-0.062	-0.030	42.069	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	404	ARG	1	0.956	0.989	42.106	0.065	0.065	0.000	0.000	0.000	0.000
264	A	405	LYS	1	0.909	0.939	42.102	0.061	0.061	0.000	0.000	0.000	0.000
265	A	406	PHE	0	-0.027	-0.004	36.425	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	407	SER	0	0.010	0.000	37.599	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	408	GLU	-1	-0.948	-0.982	37.088	-0.081	-0.081	0.000	0.000	0.000	0.000
268	A	409	GLU	-1	-0.784	-0.896	37.596	-0.085	-0.085	0.000	0.000	0.000	0.000
269	A	410	ALA	0	0.006	-0.003	34.008	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	411	ALA	0	-0.020	-0.013	32.902	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	412	SER	0	-0.039	-0.010	32.912	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	413	TRP	0	0.024	0.001	29.014	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	414	MET	0	-0.010	-0.016	28.757	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	415	GLN	0	-0.016	-0.002	28.657	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	416	GLU	-1	-0.831	-0.892	29.891	-0.092	-0.092	0.000	0.000	0.000	0.000
276	A	417	GLN	0	0.009	-0.008	27.017	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	418	ARG	1	0.788	0.869	21.413	0.194	0.194	0.000	0.000	0.000	0.000
278	A	419	ALA	0	-0.012	-0.012	25.274	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	420	SER	0	-0.051	-0.015	27.717	0.011	0.011	0.000	0.000	0.000	0.000
280	A	421	ALA	0	-0.003	0.004	22.610	0.000	0.000	0.000	0.000	0.000	0.000
281	A	422	TYR	0	-0.043	-0.009	16.175	0.003	0.003	0.000	0.000	0.000	0.000
282	A	423	VAL	0	0.056	0.021	18.193	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	424	LYS	1	0.869	0.945	14.277	0.166	0.166	0.000	0.000	0.000	0.000
284	A	425	ILE	0	0.071	0.035	13.773	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.048	-0.029	9.237	0.085	0.085	0.000	0.000	0.000	0.000
286	A	427	SER	0	0.035	0.027	9.735	-0.076	-0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)