FMO DATABASE

FMODB ID: KG743

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3288603.634235
FMO2-HF: Nuclear repulsion	3175723.776053
FMO2-HF: Total energy	-112879.858182
FMO2-MP2: Total energy	-113205.353781

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.
0.037	2.884	0.247	-1.012	-2.082	0.002

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 : -0.014 / q_NPA : -0.028

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	0.914	0.957	2.866	0.453	3.112	0.225	-1.034	-1.850	0.002
4	A	28	VAL	0	0.000	-0.002	3.548	0.067	0.255	0.022	0.022	-0.232	0.000
5	A	29	ALA	0	0.026	0.023	6.690	0.125	0.125	0.000	0.000	0.000	0.000
6	A	30	ALA	0	-0.026	-0.052	9.734	0.103	0.103	0.000	0.000	0.000	0.000
7	A	31	VAL	0	-0.022	0.009	11.552	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	32	VAL	0	-0.021	-0.008	13.620	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	33	ASN	0	0.016	0.025	17.022	0.016	0.016	0.000	0.000	0.000	0.000
10	A	34	ASN	0	-0.034	-0.014	17.470	0.009	0.009	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.026	0.008	14.645	0.020	0.020	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.041	-0.014	9.965	0.014	0.014	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.007	0.012	12.129	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	38	LEU	0	-0.010	-0.021	7.866	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.792	-0.922	6.481	-0.548	-0.548	0.000	0.000	0.000	0.000
16	A	40	SER	0	0.012	0.015	7.743	0.143	0.143	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.861	-0.917	9.396	-0.389	-0.389	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.014	-0.022	11.867	0.091	0.091	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.919	-0.976	9.435	-0.758	-0.758	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.018	0.021	12.537	0.047	0.047	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.001	0.010	14.615	0.059	0.059	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.006	-0.003	15.556	0.059	0.059	0.000	0.000	0.000	0.000
23	A	47	GLN	0	-0.010	0.003	16.993	0.011	0.011	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.049	-0.033	18.718	0.041	0.041	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.006	-0.006	20.875	0.028	0.028	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.914	0.939	19.860	0.270	0.270	0.000	0.000	0.000	0.000
27	A	51	LEU	0	0.027	0.037	23.056	0.012	0.012	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.044	-0.022	24.791	0.015	0.015	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.018	0.005	26.542	0.011	0.011	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.004	-0.008	27.454	0.012	0.012	0.000	0.000	0.000	0.000
31	A	55	GLN	0	-0.045	-0.014	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.024	-0.027	30.461	0.009	0.009	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.891	0.945	32.448	0.100	0.100	0.000	0.000	0.000	0.000
34	A	58	GLN	0	0.006	0.025	31.593	0.004	0.004	0.000	0.000	0.000	0.000
35	A	59	GLN	0	0.021	0.008	29.884	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.003	-0.011	24.394	0.001	0.001	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.021	-0.010	25.087	0.005	0.005	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.856	-0.909	24.284	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.863	-0.942	19.724	-0.227	-0.227	0.000	0.000	0.000	0.000
40	A	64	ALA	0	-0.024	-0.002	19.350	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	65	THR	0	0.053	0.002	19.904	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	66	LEU	0	0.036	0.012	20.461	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.914	0.958	11.547	0.422	0.422	0.000	0.000	0.000	0.000
44	A	68	HIS	0	0.014	0.004	18.276	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.024	-0.013	19.825	0.006	0.006	0.000	0.000	0.000	0.000
46	A	70	ILE	0	0.014	0.001	16.826	0.007	0.007	0.000	0.000	0.000	0.000
47	A	71	MET	0	-0.001	0.011	13.580	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.872	-0.939	17.624	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.874	0.943	20.551	0.169	0.169	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.033	0.013	15.095	0.012	0.012	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.037	-0.017	16.878	0.012	0.012	0.000	0.000	0.000	0.000
52	A	76	MET	0	0.016	0.013	18.412	0.024	0.024	0.000	0.000	0.000	0.000
53	A	77	ASP	-1	-0.884	-0.961	19.924	-0.136	-0.136	0.000	0.000	0.000	0.000
54	A	78	GLN	0	0.006	0.006	16.530	0.050	0.050	0.000	0.000	0.000	0.000
55	A	79	ILE	0	0.013	0.013	19.516	0.021	0.021	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.024	0.008	22.114	0.016	0.016	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.028	0.016	20.256	0.006	0.006	0.000	0.000	0.000	0.000
58	A	82	GLN	0	-0.069	-0.048	18.022	0.026	0.026	0.000	0.000	0.000	0.000
59	A	83	MET	0	-0.051	-0.022	22.390	0.011	0.011	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.014	-0.003	25.534	0.006	0.006	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.028	-0.014	20.296	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	86	LYS	1	0.875	0.949	24.563	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.026	-0.012	26.689	0.005	0.005	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.027	0.024	28.782	0.000	0.000	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.024	-0.012	28.337	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.915	0.955	26.613	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	91	ILE	0	0.033	0.006	28.582	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.005	0.000	30.110	0.001	0.001	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.925	-0.966	30.502	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	94	GLU	-1	-0.857	-0.940	31.759	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	95	GLN	0	0.026	0.024	33.184	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	96	LEU	0	-0.020	-0.013	26.067	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.944	-0.984	30.714	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.028	-0.013	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	99	ALA	0	-0.001	-0.015	31.066	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.004	-0.002	27.639	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	101	ALA	0	0.046	0.027	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.054	-0.037	33.985	0.004	0.004	0.000	0.000	0.000	0.000
79	A	103	ILE	0	0.025	0.016	29.943	0.001	0.001	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.049	-0.017	32.463	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.930	0.962	33.252	0.054	0.054	0.000	0.000	0.000	0.000
82	A	106	GLN	0	0.009	0.009	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.019	0.026	31.232	0.008	0.008	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.054	-0.012	35.074	0.001	0.001	0.000	0.000	0.000	0.000
85	A	109	MET	0	-0.004	-0.005	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.094	-0.054	33.891	0.006	0.006	0.000	0.000	0.000	0.000
87	A	111	LEU	0	0.062	0.036	32.732	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.861	-0.937	31.572	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	113	GLN	0	0.017	-0.023	30.751	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	114	MET	0	-0.018	0.012	27.862	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.993	0.987	26.625	0.067	0.067	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.015	-0.015	26.027	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.893	0.949	27.503	0.100	0.100	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.069	0.042	23.229	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.024	0.002	22.064	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.107	-0.049	22.774	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.935	-0.971	23.125	-0.215	-0.215	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.028	0.034	19.049	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.068	-0.030	17.525	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	124	ASN	0	0.029	0.010	16.271	0.024	0.024	0.000	0.000	0.000	0.000
101	A	125	TYR	0	0.034	0.008	20.267	0.003	0.003	0.000	0.000	0.000	0.000
102	A	126	ASN	0	0.008	-0.018	19.358	0.000	0.000	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.009	0.014	16.185	0.019	0.019	0.000	0.000	0.000	0.000
104	A	128	TYR	0	0.077	0.048	18.483	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	129	ARG	1	0.990	0.982	21.997	0.063	0.063	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.038	-0.041	19.112	0.010	0.010	0.000	0.000	0.000	0.000
107	A	131	GLN	0	0.001	0.005	18.526	0.025	0.025	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.067	0.047	20.842	0.001	0.001	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.963	0.981	23.791	0.054	0.054	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.922	0.980	17.370	0.145	0.145	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.849	-0.925	23.207	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	136	MET	0	-0.069	-0.028	25.608	0.009	0.009	0.000	0.000	0.000	0.000
113	A	137	ILE	0	0.000	-0.012	24.463	0.007	0.007	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.005	0.003	22.327	0.008	0.008	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.032	-0.035	26.943	0.006	0.006	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.948	-0.985	30.234	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	141	VAL	0	-0.031	-0.019	27.712	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	ARG	1	0.971	1.013	28.846	0.063	0.063	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.011	-0.013	31.068	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	ASN	0	-0.023	-0.014	33.916	0.004	0.004	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.890	-0.944	31.996	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.029	0.031	33.935	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.902	0.950	36.453	0.021	0.021	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.872	0.925	38.422	0.006	0.006	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.897	0.976	35.811	0.022	0.022	0.000	0.000	0.000	0.000
126	A	150	ILE	0	-0.029	0.016	40.084	0.000	0.000	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.015	-0.023	42.830	0.002	0.002	0.000	0.000	0.000	0.000
128	A	152	ILE	0	-0.026	0.000	46.540	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.035	0.018	49.312	0.001	0.001	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.016	-0.005	52.623	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	155	GLN	0	0.056	0.031	54.605	0.000	0.000	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.855	-0.911	49.837	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	157	VAL	0	-0.023	-0.017	52.678	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.944	-0.970	54.689	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.012	-0.039	56.169	0.000	0.000	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.047	-0.001	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	161	ALA	0	-0.009	-0.023	55.625	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	162	GLN	0	0.003	0.007	57.829	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.010	0.005	56.190	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.090	-0.058	55.462	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.053	0.023	57.653	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	ASN	0	-0.064	-0.037	60.988	0.000	0.000	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.058	-0.032	54.694	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	ASN	0	-0.043	-0.005	59.911	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.876	-0.921	59.518	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.046	-0.034	58.867	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.032	-0.028	59.287	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.036	-0.008	61.581	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.884	-0.951	63.658	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.038	0.008	61.992	0.001	0.001	0.000	0.000	0.000	0.000
151	A	175	ASN	0	0.024	0.032	65.488	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.020	-0.008	61.573	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	SER	0	-0.042	-0.015	66.359	0.000	0.000	0.000	0.000	0.000	0.000
154	A	178	HIS	0	0.033	0.002	59.910	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	179	ILE	0	0.009	0.000	62.662	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.057	-0.029	57.292	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	181	ILE	0	0.025	0.017	58.948	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.048	-0.017	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.022	-0.009	51.879	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	PRO	0	-0.008	-0.014	52.386	0.000	0.000	0.000	0.000	0.000	0.000
161	A	185	GLU	-1	-0.939	-0.960	47.148	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.024	-0.020	45.070	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	187	PRO	0	-0.033	0.009	47.919	0.000	0.000	0.000	0.000	0.000	0.000
164	A	188	THR	0	0.055	0.019	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	SER	0	0.037	-0.018	48.054	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.917	-0.947	49.831	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	191	GLN	0	0.003	-0.007	52.533	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.045	-0.015	49.637	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	ASN	0	0.051	0.016	52.090	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.885	-0.935	54.614	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.026	-0.025	56.088	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.981	-0.987	52.135	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.023	-0.022	56.221	0.001	0.001	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.012	-0.009	59.097	0.002	0.002	0.000	0.000	0.000	0.000
175	A	199	ALA	0	0.019	0.004	59.072	0.001	0.001	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.974	0.973	53.968	0.029	0.029	0.000	0.000	0.000	0.000
177	A	201	ALA	0	0.048	0.049	61.624	0.001	0.001	0.000	0.000	0.000	0.000
178	A	202	ILE	0	-0.019	-0.016	63.989	0.001	0.001	0.000	0.000	0.000	0.000
179	A	203	VAL	0	-0.053	-0.028	61.030	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	ASP	-1	-0.907	-0.958	64.517	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	205	GLN	0	-0.031	-0.039	66.940	0.001	0.001	0.000	0.000	0.000	0.000
182	A	206	ALA	0	-0.048	-0.005	67.291	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.866	0.941	62.077	0.022	0.022	0.000	0.000	0.000	0.000
184	A	208	ASN	0	0.013	0.020	69.949	0.001	0.001	0.000	0.000	0.000	0.000
185	A	209	GLY	0	0.013	0.015	73.102	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	ALA	0	-0.063	-0.046	74.783	0.000	0.000	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.820	-0.917	73.904	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	212	PHE	0	-0.025	-0.016	64.664	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	GLY	0	0.079	0.042	70.587	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	214	LYS	1	0.964	0.971	72.372	0.017	0.017	0.000	0.000	0.000	0.000
191	A	215	LEU	0	-0.022	-0.017	69.416	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	ALA	0	-0.026	0.004	67.943	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	217	ILE	0	0.024	0.025	68.449	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.081	-0.028	70.656	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	HIS	1	0.885	0.928	65.275	0.024	0.024	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.039	0.013	64.223	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.029	0.015	61.693	0.000	0.000	0.000	0.000	0.000	0.000
198	A	222	ASP	-1	-0.866	-0.936	61.759	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	223	GLN	0	0.004	-0.027	63.365	0.000	0.000	0.000	0.000	0.000	0.000
200	A	224	GLN	0	-0.033	-0.004	65.533	0.002	0.002	0.000	0.000	0.000	0.000
201	A	225	ALA	0	0.052	0.047	66.193	0.000	0.000	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.003	-0.028	67.978	0.001	0.001	0.000	0.000	0.000	0.000
203	A	227	ASN	0	-0.018	-0.001	70.766	0.001	0.001	0.000	0.000	0.000	0.000
204	A	228	GLY	0	0.010	0.014	71.277	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.022	-0.005	67.008	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	GLN	0	-0.087	-0.038	66.853	0.000	0.000	0.000	0.000	0.000	0.000
207	A	231	MET	0	0.008	0.009	62.708	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	GLY	0	0.004	0.009	66.453	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	TRP	0	-0.034	-0.029	66.911	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	GLY	0	0.052	0.021	64.278	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	ARG	1	0.902	0.965	61.275	0.027	0.027	0.000	0.000	0.000	0.000
212	A	236	ILE	0	0.040	0.024	58.383	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.052	-0.046	56.570	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.931	-0.969	56.207	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.009	0.021	57.335	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.010	-0.001	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.053	0.027	50.745	0.001	0.001	0.000	0.000	0.000	0.000
218	A	242	ILE	0	-0.015	-0.013	48.847	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	PHE	0	0.020	-0.004	51.379	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	0.052	0.035	53.874	0.001	0.001	0.000	0.000	0.000	0.000
221	A	245	GLN	0	-0.073	-0.045	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	ALA	0	-0.031	-0.018	52.992	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.030	-0.017	55.665	0.001	0.001	0.000	0.000	0.000	0.000
224	A	248	SER	0	-0.022	0.011	54.946	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	THR	0	-0.008	-0.002	56.399	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.048	-0.021	59.369	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.967	0.972	62.533	0.019	0.019	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.982	0.981	66.101	0.017	0.017	0.000	0.000	0.000	0.000
229	A	253	GLY	0	-0.030	-0.008	69.244	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	ASP	-1	-0.825	-0.882	63.998	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	255	ILE	0	-0.017	-0.023	63.545	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	VAL	0	0.002	0.014	57.772	0.000	0.000	0.000	0.000	0.000	0.000
233	A	257	GLY	0	-0.009	0.007	57.269	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	PRO	0	-0.034	-0.014	56.704	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.027	0.003	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.972	0.998	47.317	0.043	0.043	0.000	0.000	0.000	0.000
237	A	261	SER	0	-0.031	-0.029	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.027	0.012	48.695	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.034	0.019	49.643	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	GLY	0	0.033	0.029	52.737	0.001	0.001	0.000	0.000	0.000	0.000
241	A	265	PHE	0	0.011	-0.010	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	HIS	1	0.862	0.934	53.938	0.036	0.036	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.013	-0.010	58.123	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.023	0.015	58.689	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.917	0.975	62.649	0.020	0.020	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.032	0.020	64.061	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.088	-0.037	66.574	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.951	-0.979	68.813	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	273	LEU	0	0.004	0.012	65.270	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	ALA	0	0.021	-0.029	61.835	0.000	0.000	0.000	0.000	0.000	0.000
251	A	392	ALA	0	0.085	0.048	58.657	0.000	0.000	0.000	0.000	0.000	0.000
252	A	393	GLN	0	0.041	0.010	57.470	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	394	LYS	1	0.983	0.999	57.045	0.015	0.015	0.000	0.000	0.000	0.000
254	A	395	ASP	-1	-0.882	-0.918	54.601	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	396	ARG	1	0.891	0.930	50.506	0.030	0.030	0.000	0.000	0.000	0.000
256	A	397	ALA	0	0.069	0.038	52.140	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	398	TYR	0	0.092	0.033	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	399	ARG	1	0.938	0.952	48.583	0.025	0.025	0.000	0.000	0.000	0.000
259	A	400	MET	0	-0.037	-0.008	47.260	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	401	LEU	0	0.014	0.018	46.907	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	402	MET	0	-0.016	-0.007	44.786	0.000	0.000	0.000	0.000	0.000	0.000
262	A	403	ASN	0	-0.047	-0.013	42.183	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	404	ARG	1	0.976	0.982	42.201	0.029	0.029	0.000	0.000	0.000	0.000
264	A	405	LYS	1	0.957	0.984	42.546	0.021	0.021	0.000	0.000	0.000	0.000
265	A	406	PHE	0	0.001	0.006	35.753	0.000	0.000	0.000	0.000	0.000	0.000
266	A	407	SER	0	-0.017	-0.019	37.578	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	408	GLU	-1	-0.928	-0.954	37.029	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	409	GLU	-1	-0.926	-0.976	37.218	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	410	ALA	0	0.008	-0.021	33.757	0.001	0.001	0.000	0.000	0.000	0.000
270	A	411	ALA	0	-0.011	-0.016	32.676	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	412	SER	0	-0.004	-0.002	32.654	0.000	0.000	0.000	0.000	0.000	0.000
272	A	413	TRP	0	0.057	0.011	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	414	MET	0	-0.033	-0.003	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	415	GLN	0	-0.009	-0.001	28.491	0.003	0.003	0.000	0.000	0.000	0.000
275	A	416	GLU	-1	-0.931	-0.955	29.895	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	417	GLN	0	0.026	-0.002	26.504	0.007	0.007	0.000	0.000	0.000	0.000
277	A	418	ARG	1	0.830	0.905	20.880	0.081	0.081	0.000	0.000	0.000	0.000
278	A	419	ALA	0	-0.025	-0.017	24.655	0.003	0.003	0.000	0.000	0.000	0.000
279	A	420	SER	0	-0.028	0.011	27.055	0.007	0.007	0.000	0.000	0.000	0.000
280	A	421	ALA	0	0.007	-0.007	22.386	0.005	0.005	0.000	0.000	0.000	0.000
281	A	422	TYR	0	-0.050	-0.022	17.424	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	423	VAL	0	0.056	0.033	18.061	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	424	LYS	1	0.927	0.973	13.761	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	425	ILE	0	0.068	0.021	13.366	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.088	-0.031	8.458	0.051	0.051	0.000	0.000	0.000	0.000
286	A	427	SER	0	0.000	0.007	9.652	-0.062	-0.062	0.000	0.000	0.000	0.000

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