FMO DATABASE

FMODB ID: 4JR1N

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3289176.608826
FMO2-HF: Nuclear repulsion	3176294.21871
FMO2-HF: Total energy	-112882.390116
FMO2-MP2: Total energy	-113207.654335

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.
-0.133	3.424	0.583	-1.446	-2.694	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 : 0.008 / 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	27	LYS	1	0.863	0.923	2.653	-0.420	3.269	0.512	-1.764	-2.437	0.002
4	A	28	VAL	0	0.001	-0.004	3.228	0.110	-0.022	0.071	0.318	-0.257	0.000
5	A	29	ALA	0	-0.005	0.009	6.653	0.218	0.218	0.000	0.000	0.000	0.000
6	A	30	ALA	0	-0.018	-0.038	9.567	0.149	0.149	0.000	0.000	0.000	0.000
7	A	31	VAL	0	-0.018	0.000	11.558	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	32	VAL	0	-0.014	-0.002	13.780	0.036	0.036	0.000	0.000	0.000	0.000
9	A	33	ASN	0	0.017	0.015	17.123	0.004	0.004	0.000	0.000	0.000	0.000
10	A	34	ASN	0	-0.059	-0.026	17.430	0.029	0.029	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.033	0.006	14.642	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.038	-0.016	9.863	0.051	0.051	0.000	0.000	0.000	0.000
13	A	37	VAL	0	0.001	0.018	12.116	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	38	LEU	0	-0.011	-0.006	7.082	0.021	0.021	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.752	-0.867	6.477	-0.433	-0.433	0.000	0.000	0.000	0.000
16	A	40	SER	0	0.018	0.014	7.963	0.164	0.164	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.866	-0.927	9.667	-0.827	-0.827	0.000	0.000	0.000	0.000
18	A	42	VAL	0	-0.013	-0.021	11.876	0.124	0.124	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.913	-0.979	9.993	-0.708	-0.708	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.023	0.028	12.863	0.062	0.062	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.005	0.011	14.823	0.083	0.083	0.000	0.000	0.000	0.000
22	A	46	MET	0	0.030	0.023	15.911	0.078	0.078	0.000	0.000	0.000	0.000
23	A	47	GLN	0	-0.007	0.006	17.216	0.014	0.014	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.072	-0.051	18.924	0.044	0.044	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.018	0.003	21.159	0.033	0.033	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.894	0.919	19.629	0.293	0.293	0.000	0.000	0.000	0.000
27	A	51	LEU	0	0.013	0.029	23.237	0.019	0.019	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.077	-0.049	24.726	0.035	0.035	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.005	0.016	26.820	0.010	0.010	0.000	0.000	0.000	0.000
30	A	54	ALA	0	-0.003	-0.008	27.672	0.015	0.015	0.000	0.000	0.000	0.000
31	A	55	GLN	0	-0.063	-0.022	28.437	0.004	0.004	0.000	0.000	0.000	0.000
32	A	56	ALA	0	-0.020	-0.021	30.604	0.008	0.008	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.906	0.954	32.656	0.111	0.111	0.000	0.000	0.000	0.000
34	A	58	GLN	0	0.028	0.037	31.695	0.009	0.009	0.000	0.000	0.000	0.000
35	A	59	GLN	0	-0.024	-0.016	30.214	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	60	LEU	0	0.002	-0.007	24.543	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.007	-0.002	25.288	0.008	0.008	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.813	-0.875	24.266	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.828	-0.913	20.132	-0.245	-0.245	0.000	0.000	0.000	0.000
40	A	64	ALA	0	-0.032	-0.007	19.650	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	65	THR	0	0.003	-0.039	19.879	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	66	LEU	0	0.023	0.009	20.916	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.910	0.937	10.705	0.478	0.478	0.000	0.000	0.000	0.000
44	A	68	HIS	0	0.020	0.007	18.311	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.027	-0.016	19.537	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	70	ILE	0	0.022	0.001	16.758	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	71	MET	0	-0.016	0.004	13.227	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.825	-0.894	17.335	-0.192	-0.192	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.776	0.879	20.523	0.290	0.290	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.043	0.018	14.710	0.000	0.000	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.042	-0.026	16.656	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	76	MET	0	0.015	0.018	18.264	0.011	0.011	0.000	0.000	0.000	0.000
53	A	77	ASP	-1	-0.832	-0.916	19.579	-0.300	-0.300	0.000	0.000	0.000	0.000
54	A	78	GLN	0	0.002	0.005	16.166	0.017	0.017	0.000	0.000	0.000	0.000
55	A	79	ILE	0	0.003	0.009	19.390	0.019	0.019	0.000	0.000	0.000	0.000
56	A	80	ILE	0	-0.012	0.004	22.084	0.014	0.014	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.054	0.027	19.340	0.007	0.007	0.000	0.000	0.000	0.000
58	A	82	GLN	0	-0.069	-0.040	17.841	0.034	0.034	0.000	0.000	0.000	0.000
59	A	83	MET	0	-0.054	-0.027	22.389	0.018	0.018	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.021	0.003	25.536	0.014	0.014	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.036	-0.020	20.135	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	86	LYS	1	0.882	0.951	24.557	0.113	0.113	0.000	0.000	0.000	0.000
63	A	87	MET	0	-0.019	-0.002	26.685	0.018	0.018	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.026	0.023	28.776	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.025	-0.019	28.577	0.003	0.003	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.922	0.964	26.414	0.148	0.148	0.000	0.000	0.000	0.000
67	A	91	ILE	0	0.058	0.015	28.551	0.004	0.004	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.015	0.006	29.681	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.752	-0.862	28.610	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	94	GLU	-1	-0.809	-0.898	31.404	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	95	GLN	0	-0.022	-0.012	33.134	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	96	LEU	0	-0.007	-0.008	25.832	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.857	-0.933	30.365	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.056	-0.028	32.033	0.002	0.002	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.014	-0.005	31.089	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.016	0.014	27.726	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	101	ALA	0	0.020	0.021	31.063	0.002	0.002	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.030	-0.028	34.103	0.010	0.010	0.000	0.000	0.000	0.000
79	A	103	ILE	0	0.036	0.015	30.346	0.006	0.006	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.031	-0.016	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.931	0.966	33.541	0.108	0.108	0.000	0.000	0.000	0.000
82	A	106	GLN	0	0.013	0.005	35.479	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.007	0.014	31.957	0.010	0.010	0.000	0.000	0.000	0.000
84	A	108	ASN	0	-0.060	-0.017	35.147	0.004	0.004	0.000	0.000	0.000	0.000
85	A	109	MET	0	0.005	0.006	30.309	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	110	THR	0	-0.073	-0.060	34.265	0.007	0.007	0.000	0.000	0.000	0.000
87	A	111	LEU	0	0.076	0.042	32.794	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.778	-0.888	31.755	-0.155	-0.155	0.000	0.000	0.000	0.000
89	A	113	GLN	0	0.009	-0.006	31.063	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	114	MET	0	-0.017	0.018	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.882	0.922	26.947	0.166	0.166	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.020	-0.016	26.362	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	117	ARG	1	0.901	0.942	27.815	0.164	0.164	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.074	0.045	23.487	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.028	-0.002	22.361	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.101	-0.042	23.032	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.944	-0.975	23.176	-0.266	-0.266	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.028	0.031	19.113	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.058	-0.025	17.795	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	124	ASN	0	0.003	-0.011	16.828	0.065	0.065	0.000	0.000	0.000	0.000
101	A	125	TYR	0	0.049	0.016	20.558	0.007	0.007	0.000	0.000	0.000	0.000
102	A	126	ASN	0	0.022	-0.007	19.329	0.024	0.024	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.004	0.013	16.557	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	128	TYR	0	0.057	0.034	18.626	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	ARG	1	0.855	0.889	22.127	0.205	0.205	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.015	-0.028	18.750	0.037	0.037	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.016	0.002	18.339	0.030	0.030	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.033	0.026	20.801	0.008	0.008	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.840	0.900	23.880	0.227	0.227	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.944	0.992	17.032	0.485	0.485	0.000	0.000	0.000	0.000
111	A	135	GLU	-1	-0.809	-0.907	22.978	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	136	MET	0	-0.078	-0.027	25.444	0.018	0.018	0.000	0.000	0.000	0.000
113	A	137	ILE	0	0.003	-0.008	24.674	0.016	0.016	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.002	0.008	22.050	0.014	0.014	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.048	-0.042	26.690	0.017	0.017	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.891	-0.947	29.939	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.012	-0.003	27.697	0.011	0.011	0.000	0.000	0.000	0.000
118	A	142	ARG	1	0.928	0.986	28.334	0.159	0.159	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.002	-0.004	30.882	0.008	0.008	0.000	0.000	0.000	0.000
120	A	144	ASN	0	-0.083	-0.050	33.995	0.016	0.016	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.844	-0.919	31.958	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.022	0.025	33.733	0.006	0.006	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.892	0.950	36.318	0.083	0.083	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.866	0.924	37.456	0.086	0.086	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.777	0.884	35.996	0.086	0.086	0.000	0.000	0.000	0.000
126	A	150	ILE	0	-0.033	0.013	40.007	0.004	0.004	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.013	-0.022	42.710	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	ILE	0	-0.031	-0.004	46.435	0.001	0.001	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.023	0.007	49.172	0.002	0.002	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.025	-0.002	52.508	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	GLN	0	0.042	0.025	54.770	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.763	-0.839	49.393	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	157	VAL	0	-0.020	-0.018	52.284	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.935	-0.963	54.492	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.009	-0.037	55.988	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.030	-0.010	51.264	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	ALA	0	-0.009	-0.012	55.400	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	GLN	0	0.009	0.008	57.575	0.001	0.001	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.007	0.006	55.702	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.049	-0.041	54.811	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.041	0.016	57.357	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	ASN	0	-0.106	-0.066	60.789	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.032	-0.022	54.343	0.000	0.000	0.000	0.000	0.000	0.000
144	A	168	ASN	0	-0.066	-0.024	59.613	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.836	-0.889	59.615	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.072	-0.042	58.803	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.045	-0.022	59.292	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.037	-0.030	61.628	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.801	-0.905	63.649	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.040	0.016	61.880	0.001	0.001	0.000	0.000	0.000	0.000
151	A	175	ASN	0	-0.002	0.020	65.583	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.011	-0.004	61.720	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	SER	0	-0.031	-0.013	66.418	0.000	0.000	0.000	0.000	0.000	0.000
154	A	178	HIS	0	-0.016	-0.021	59.950	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	179	ILE	0	-0.001	0.002	62.820	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.040	-0.017	57.481	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	181	ILE	0	0.028	0.007	59.171	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.044	-0.013	57.099	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.022	-0.010	51.978	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	PRO	0	-0.001	-0.012	52.687	0.000	0.000	0.000	0.000	0.000	0.000
161	A	185	GLU	-1	-0.902	-0.933	47.607	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.062	-0.050	45.367	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	187	PRO	0	-0.047	0.004	48.241	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	THR	0	0.013	-0.029	48.033	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	189	SER	0	0.045	-0.008	48.059	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.870	-0.907	49.802	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	191	GLN	0	0.010	-0.002	52.607	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.048	-0.013	49.679	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ASN	0	0.029	0.004	51.750	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.879	-0.930	54.509	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.021	-0.020	56.114	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.858	-0.911	52.547	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.008	-0.011	56.116	0.000	0.000	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.015	-0.011	58.918	0.001	0.001	0.000	0.000	0.000	0.000
175	A	199	ALA	0	0.017	0.003	58.958	0.001	0.001	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.852	0.897	53.695	0.037	0.037	0.000	0.000	0.000	0.000
177	A	201	ALA	0	0.034	0.035	61.415	0.001	0.001	0.000	0.000	0.000	0.000
178	A	202	ILE	0	-0.013	-0.013	63.956	0.001	0.001	0.000	0.000	0.000	0.000
179	A	203	VAL	0	-0.041	-0.027	60.868	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	ASP	-1	-0.853	-0.927	64.336	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	205	GLN	0	-0.029	-0.023	66.678	0.001	0.001	0.000	0.000	0.000	0.000
182	A	206	ALA	0	-0.048	-0.006	67.128	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	ARG	1	0.838	0.929	61.780	0.032	0.032	0.000	0.000	0.000	0.000
184	A	208	ASN	0	-0.038	-0.026	69.704	0.001	0.001	0.000	0.000	0.000	0.000
185	A	209	GLY	0	0.031	0.031	72.851	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	ALA	0	-0.064	-0.049	74.708	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.788	-0.896	73.754	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	212	PHE	0	-0.006	-0.001	64.705	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	GLY	0	0.066	0.034	70.622	0.000	0.000	0.000	0.000	0.000	0.000
190	A	214	LYS	1	0.950	0.964	72.442	0.022	0.022	0.000	0.000	0.000	0.000
191	A	215	LEU	0	-0.011	-0.013	69.382	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	ALA	0	-0.024	-0.003	68.057	0.000	0.000	0.000	0.000	0.000	0.000
193	A	217	ILE	0	0.011	0.019	68.602	0.000	0.000	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.077	-0.027	70.844	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	HIS	1	0.881	0.931	65.104	0.028	0.028	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.041	0.004	64.386	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	ALA	0	0.030	0.015	61.974	0.001	0.001	0.000	0.000	0.000	0.000
198	A	222	ASP	-1	-0.801	-0.892	62.045	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	223	GLN	0	0.012	-0.020	63.690	0.001	0.001	0.000	0.000	0.000	0.000
200	A	224	GLN	0	-0.012	0.009	65.868	0.002	0.002	0.000	0.000	0.000	0.000
201	A	225	ALA	0	0.054	0.050	66.484	0.000	0.000	0.000	0.000	0.000	0.000
202	A	226	LEU	0	0.014	-0.020	68.236	0.001	0.001	0.000	0.000	0.000	0.000
203	A	227	ASN	0	-0.031	-0.011	70.974	0.002	0.002	0.000	0.000	0.000	0.000
204	A	228	GLY	0	0.010	0.011	71.475	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.029	-0.001	67.194	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	GLN	0	-0.114	-0.054	67.019	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	231	MET	0	0.007	0.010	62.510	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	GLY	0	0.013	0.012	66.678	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	TRP	0	-0.056	-0.042	67.081	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	GLY	0	0.049	0.025	64.482	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	ARG	1	0.755	0.867	61.374	0.041	0.041	0.000	0.000	0.000	0.000
212	A	236	ILE	0	0.031	0.016	57.994	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.054	-0.041	56.690	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.840	-0.909	56.402	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.005	0.019	57.545	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.014	-0.001	53.639	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	241	GLY	0	0.041	0.023	50.877	0.001	0.001	0.000	0.000	0.000	0.000
218	A	242	ILE	0	-0.016	-0.014	48.848	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	PHE	0	0.017	-0.004	51.424	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	ALA	0	0.053	0.034	53.925	0.001	0.001	0.000	0.000	0.000	0.000
221	A	245	GLN	0	-0.055	-0.037	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	ALA	0	-0.028	-0.019	52.881	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.023	-0.011	55.502	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	SER	0	-0.016	0.008	55.067	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	THR	0	-0.022	-0.004	56.143	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.047	-0.017	59.086	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.929	0.951	62.294	0.032	0.032	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.857	0.895	65.893	0.029	0.029	0.000	0.000	0.000	0.000
229	A	253	GLY	0	-0.012	0.002	69.099	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	ASP	-1	-0.816	-0.874	63.840	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	255	ILE	0	-0.004	-0.017	63.429	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	VAL	0	-0.003	0.012	57.846	0.000	0.000	0.000	0.000	0.000	0.000
233	A	257	GLY	0	-0.001	0.010	57.146	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	PRO	0	-0.036	-0.013	56.324	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	ILE	0	0.028	0.000	52.207	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.978	1.000	47.623	0.051	0.051	0.000	0.000	0.000	0.000
237	A	261	SER	0	-0.023	-0.025	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.025	0.009	48.964	0.001	0.001	0.000	0.000	0.000	0.000
239	A	263	VAL	0	0.028	0.016	49.915	0.001	0.001	0.000	0.000	0.000	0.000
240	A	264	GLY	0	0.034	0.029	52.955	0.002	0.002	0.000	0.000	0.000	0.000
241	A	265	PHE	0	0.001	-0.008	52.539	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	266	HIS	1	0.837	0.917	54.478	0.046	0.046	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.007	-0.010	58.169	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.027	0.021	58.980	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	LYS	1	0.888	0.956	62.637	0.028	0.028	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.035	0.020	63.946	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.078	-0.036	66.504	0.002	0.002	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.876	-0.935	68.774	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	273	LEU	0	0.022	0.029	65.191	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	391	ALA	0	0.019	-0.007	61.656	0.000	0.000	0.000	0.000	0.000	0.000
251	A	392	ALA	0	0.058	0.028	58.447	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	393	GLN	0	0.055	0.023	57.148	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	394	LYS	1	0.997	0.987	56.762	0.039	0.039	0.000	0.000	0.000	0.000
254	A	395	ASP	-1	-0.820	-0.868	53.928	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	396	ARG	1	0.947	0.968	50.713	0.058	0.058	0.000	0.000	0.000	0.000
256	A	397	ALA	0	0.047	0.038	51.835	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	398	TYR	0	0.084	0.025	48.401	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	399	ARG	1	0.834	0.881	48.283	0.058	0.058	0.000	0.000	0.000	0.000
259	A	400	MET	0	-0.031	-0.007	46.965	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	401	LEU	0	0.009	0.014	46.639	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	402	MET	0	-0.024	-0.009	44.539	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	403	ASN	0	-0.039	-0.013	41.626	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	404	ARG	1	0.971	0.980	41.946	0.060	0.060	0.000	0.000	0.000	0.000
264	A	405	LYS	1	0.884	0.935	42.328	0.058	0.058	0.000	0.000	0.000	0.000
265	A	406	PHE	0	-0.019	-0.001	36.036	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	407	SER	0	-0.021	-0.017	37.335	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	408	GLU	-1	-0.906	-0.951	36.813	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	409	GLU	-1	-0.842	-0.926	37.070	-0.077	-0.077	0.000	0.000	0.000	0.000
269	A	410	ALA	0	0.021	-0.008	33.594	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	411	ALA	0	-0.015	-0.018	32.495	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	412	SER	0	-0.035	-0.013	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	413	TRP	0	0.043	0.001	28.665	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	414	MET	0	-0.024	-0.005	27.964	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	415	GLN	0	-0.003	0.000	28.456	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	416	GLU	-1	-0.878	-0.914	29.916	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	417	GLN	0	0.022	-0.003	26.523	0.000	0.000	0.000	0.000	0.000	0.000
277	A	418	ARG	1	0.769	0.854	20.936	0.161	0.161	0.000	0.000	0.000	0.000
278	A	419	ALA	0	-0.016	-0.011	24.733	0.000	0.000	0.000	0.000	0.000	0.000
279	A	420	SER	0	-0.036	0.003	27.149	0.013	0.013	0.000	0.000	0.000	0.000
280	A	421	ALA	0	0.003	0.000	22.548	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	422	TYR	0	-0.060	-0.025	16.481	0.007	0.007	0.000	0.000	0.000	0.000
282	A	423	VAL	0	0.071	0.033	18.152	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	424	LYS	1	0.917	0.976	13.914	0.037	0.037	0.000	0.000	0.000	0.000
284	A	425	ILE	0	0.061	0.022	13.443	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	426	LEU	0	-0.075	-0.029	8.780	0.075	0.075	0.000	0.000	0.000	0.000
286	A	427	SER	0	0.016	0.013	9.504	-0.049	-0.049	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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