FMO DATABASE

FMODB ID: 5JM9Z

Calculation Name: 3ME0-A-Xray372

Preferred Name: Chaperone protein PapD

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 3ME0

Chain ID: A

ChEMBL ID: CHEMBL3309037

UniProt ID: P15319

Base Structure: X-ray

Registration Date: 2023-09-24

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2433072.66823
FMO2-HF: Nuclear repulsion	2348339.096606
FMO2-HF: Total energy	-84733.571624
FMO2-MP2: Total energy	-84982.667036

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:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-21.831	-18.18	16.307	-9.151	-10.807	-0.073

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.013

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	3	SER	0	-0.055	-0.029	3.787	-0.621	1.184	-0.021	-0.902	-0.882	0.002
4	A	4	LEU	0	-0.010	-0.018	5.413	0.404	0.404	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.732	-0.844	8.964	-0.652	-0.652	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.808	0.895	12.015	0.720	0.720	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.027	0.011	12.689	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.879	0.941	14.612	0.311	0.311	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.022	0.007	17.395	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.002	0.012	19.035	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.020	-0.030	22.751	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.764	-0.854	24.402	-0.175	-0.175	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.002	-0.010	27.635	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.097	-0.086	30.138	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.956	-0.954	27.733	-0.198	-0.198	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.962	0.979	28.377	0.211	0.211	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.083	-0.071	24.231	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.026	0.044	19.615	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	-0.022	18.384	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.056	-0.018	14.189	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.852	-0.920	13.364	-0.666	-0.666	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.071	-0.047	8.757	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.071	-0.071	7.073	0.506	0.506	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.001	0.003	3.073	-2.262	-1.480	0.119	-0.397	-0.504	-0.004
25	A	25	ASP	-1	-0.813	-0.857	3.319	-1.491	-0.745	0.022	-0.362	-0.405	0.001
26	A	26	ASN	0	-0.023	-0.011	2.426	-0.776	-0.051	0.874	-0.556	-1.042	0.002
27	A	27	LYS	1	0.964	0.967	4.132	-0.724	-0.674	0.001	-0.022	-0.029	0.000
28	A	28	GLN	0	0.000	0.001	6.854	-0.287	-0.287	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.047	-0.024	5.557	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.003	0.022	5.624	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.029	0.000	2.921	-1.402	-0.130	3.109	-1.253	-3.129	-0.007
32	A	32	LEU	0	-0.022	-0.010	5.894	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.040	0.016	6.776	-0.452	-0.452	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.026	-0.012	8.533	0.270	0.270	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.056	0.028	11.223	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.129	-0.067	12.446	0.087	0.087	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.014	0.007	16.636	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.823	-0.911	18.088	-0.362	-0.362	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.008	-0.007	21.169	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.908	-0.973	23.708	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.028	-0.009	25.731	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.053	-0.037	20.753	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.832	-0.886	22.468	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.917	0.960	18.011	0.375	0.375	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.013	-0.002	22.163	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.033	-0.028	21.486	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.014	-0.003	24.138	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.002	0.021	26.125	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	0.005	27.325	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.041	0.010	22.372	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.032	-0.002	22.520	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.026	0.002	17.371	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.077	-0.005	18.732	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.049	0.004	15.059	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.045	0.008	15.575	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.010	-0.008	11.900	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.023	0.036	11.058	0.136	0.136	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.854	0.899	10.075	0.108	0.108	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.018	0.006	6.694	0.065	0.065	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.735	-0.864	7.597	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.004	6.784	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.061	-0.019	6.506	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.018	0.004	8.223	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.958	0.978	8.555	0.424	0.424	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.008	-0.013	11.070	0.157	0.157	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.001	0.001	12.788	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.043	-0.009	13.014	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.947	0.981	15.750	0.415	0.415	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.016	-0.010	17.725	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.009	-0.017	21.160	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.036	0.021	24.888	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.006	0.008	27.787	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.085	0.027	30.334	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.890	-0.949	32.629	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.052	-0.022	28.516	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.056	-0.027	32.081	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.933	0.965	35.119	0.135	0.135	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.048	-0.005	29.418	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.020	0.011	33.337	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.003	-0.018	34.216	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.859	-0.924	36.294	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.872	0.920	31.185	0.144	0.144	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.752	-0.864	27.525	-0.201	-0.201	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.043	-0.023	28.732	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.001	22.710	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.007	0.001	22.224	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.016	-0.013	17.975	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.021	0.010	12.115	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.002	0.005	13.204	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.050	0.021	7.446	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.888	0.934	7.968	0.591	0.591	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.772	-0.852	1.868	-15.335	-17.627	11.605	-5.281	-4.032	-0.067
93	A	93	ILE	0	-0.029	-0.033	5.959	0.579	0.579	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.001	0.015	5.274	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.025	-0.005	6.351	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.857	1.089	9.460	-0.358	-0.358	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.069	-0.093	11.185	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.896	-0.986	12.677	0.141	0.141	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.900	0.967	14.278	-0.508	-0.508	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.058	0.030	16.698	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.049	-0.026	18.815	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.001	0.004	13.843	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.034	0.023	13.641	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.043	-0.029	8.365	0.079	0.079	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.011	-0.001	7.920	-0.150	-0.150	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.036	-0.003	5.971	0.317	0.317	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.006	0.003	2.617	-0.216	0.347	0.598	-0.378	-0.784	0.000
108	A	108	GLN	0	0.022	-0.012	5.604	-0.578	-0.578	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.012	-0.004	7.376	0.265	0.265	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.817	0.912	9.898	0.395	0.395	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.021	0.006	12.667	0.070	0.070	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.892	0.937	15.371	0.234	0.234	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.015	0.008	18.690	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.015	-0.008	20.528	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.009	0.015	24.041	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.808	0.866	26.389	0.214	0.214	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.002	0.011	28.960	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.065	0.035	32.203	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.027	-0.016	33.932	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.028	0.010	31.804	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.943	0.998	30.663	0.166	0.166	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.011	0.022	29.138	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.906	0.945	31.347	0.099	0.099	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.040	0.006	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.053	-0.037	27.630	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.897	-0.925	29.539	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.033	-0.016	30.515	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.037	0.019	27.876	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.033	0.005	27.808	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.920	-0.967	32.597	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.017	-0.020	35.744	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.055	-0.011	31.940	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.009	0.018	36.537	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.042	-0.015	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.103	-0.072	39.649	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.841	0.909	41.472	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	0.010	40.648	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.020	0.001	42.875	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.004	0.002	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.001	0.000	38.365	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.020	0.001	37.135	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.947	0.990	37.459	0.048	0.048	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.000	-0.003	33.048	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.809	-0.888	36.444	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.005	-0.023	32.210	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.030	0.031	35.659	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.049	-0.020	33.442	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.019	0.001	34.295	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.013	-0.051	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.046	0.003	26.646	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.013	0.003	27.706	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.071	-0.041	22.730	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.024	0.005	25.999	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.048	-0.046	22.320	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.090	0.060	25.747	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.020	-0.018	28.582	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.025	0.011	32.318	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.020	-0.018	34.507	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.017	-0.019	35.582	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.883	-0.945	32.162	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	LYS	1	1.010	1.001	30.892	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.015	-0.004	30.484	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.049	-0.023	30.756	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.962	-0.981	26.806	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.933	-0.974	25.931	0.027	0.027	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.077	-0.023	27.514	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.953	-0.968	26.058	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.059	-0.047	27.155	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.941	-0.954	26.373	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.063	-0.043	22.857	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.035	0.031	25.675	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.064	-0.013	23.965	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.025	0.029	27.210	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.044	0.019	30.027	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.049	0.022	30.311	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.853	0.942	33.354	0.107	0.107	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.047	-0.055	33.905	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.868	-0.948	36.447	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.020	0.009	30.726	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.024	-0.024	35.476	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.008	0.013	32.095	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.964	0.980	34.101	0.035	0.035	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.000	-0.027	34.385	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.031	0.036	36.634	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.006	-0.002	39.056	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.013	0.009	35.973	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.021	-0.021	41.282	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.010	-0.004	40.697	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.019	0.006	37.987	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.010	0.010	34.046	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.017	0.014	30.901	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.028	0.026	26.971	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.033	0.000	26.839	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.059	-0.018	20.307	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.047	0.016	23.423	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.750	-0.882	22.342	-0.223	-0.223	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.047	-0.019	19.581	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.015	-0.006	18.558	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.005	0.003	19.549	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.933	0.948	19.223	0.101	0.101	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.023	0.034	24.567	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.044	0.018	28.072	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.026	-0.004	30.892	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.005	0.002	34.131	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.007	-0.012	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.017	-0.015	39.802	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.043	-0.016	40.968	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.017	0.004	45.425	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.022	0.016	48.789	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.027	-0.016	46.904	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ARG	1	1.016	1.021	44.373	0.038	0.038	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.022	0.015	40.833	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.066	0.039	36.777	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.941	0.979	39.941	0.032	0.032	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.962	0.987	41.031	0.049	0.049	0.000	0.000	0.000	0.000

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