FMO DATABASE

FMODB ID: YVL62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2433822.64224
FMO2-HF: Nuclear repulsion	2349087.532037
FMO2-HF: Total energy	-84735.110203
FMO2-MP2: Total energy	-84984.100223

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.
-18.977	-17.4	20.856	-10.019	-12.414	-0.076

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 : -0.019 / q_NPA : -0.011

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	-0.050	-0.022	3.787	-0.538	1.240	-0.020	-0.876	-0.882	0.002
4	A	4	LEU	0	-0.006	-0.016	5.436	0.363	0.363	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.739	-0.829	8.991	-0.616	-0.616	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.808	0.880	12.033	0.702	0.702	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.036	0.015	12.709	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.862	0.929	14.628	0.299	0.299	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.013	0.003	17.356	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.003	0.015	19.063	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.012	-0.025	22.780	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.727	-0.835	24.435	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.008	-0.016	27.668	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.085	-0.071	30.174	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.952	-0.953	27.831	-0.198	-0.198	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.966	0.979	28.555	0.206	0.206	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.078	-0.062	24.259	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.024	0.040	19.856	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.002	-0.016	18.372	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.053	-0.023	14.398	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.846	-0.921	13.435	-0.672	-0.672	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.064	-0.045	8.818	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.037	-0.045	7.328	0.527	0.527	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.007	-0.003	3.075	-2.421	-1.701	0.113	-0.349	-0.484	-0.003
25	A	25	ASP	-1	-0.824	-0.871	3.517	-1.168	-0.443	0.011	-0.352	-0.384	0.001
26	A	26	ASN	0	-0.002	0.003	2.325	-0.544	0.029	1.288	-0.688	-1.173	0.002
27	A	27	LYS	1	0.933	0.948	4.081	-0.681	-0.619	0.001	-0.028	-0.035	0.000
28	A	28	GLN	0	0.004	0.004	6.811	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.035	-0.020	5.578	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.000	0.023	5.601	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.029	-0.003	2.667	-1.066	-0.971	6.262	-2.071	-4.286	-0.008
32	A	32	LEU	0	-0.020	-0.010	5.870	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.037	0.014	6.803	-0.445	-0.445	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.011	-0.009	8.576	0.306	0.306	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.054	0.027	11.203	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.119	-0.081	12.618	0.086	0.086	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.020	0.013	16.617	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.779	-0.860	17.819	-0.353	-0.353	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.014	-0.013	21.156	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.863	-0.948	23.697	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.061	-0.029	25.723	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.057	-0.042	20.496	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.797	-0.861	22.463	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.889	0.949	17.350	0.389	0.389	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.011	0.000	22.152	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.029	-0.029	21.332	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.016	0.005	24.120	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.003	0.018	26.101	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.011	0.003	27.302	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.043	0.010	22.527	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.028	0.000	22.474	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.024	0.005	17.318	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.069	-0.006	18.791	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.042	0.004	15.035	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.049	0.006	15.624	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.020	-0.011	11.936	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.025	0.031	11.044	0.103	0.103	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.838	0.877	10.076	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.021	0.006	6.692	0.059	0.059	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.709	-0.838	7.639	-0.314	-0.314	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.006	0.004	6.775	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.042	-0.009	6.514	0.062	0.062	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.034	0.001	8.240	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.925	0.953	8.625	0.535	0.535	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.005	-0.017	11.147	0.164	0.164	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.003	0.004	12.881	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.047	-0.007	13.070	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.950	0.981	15.808	0.409	0.409	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.012	-0.005	17.731	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.014	-0.018	21.203	0.030	0.030	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.040	0.022	24.892	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.003	0.005	27.759	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.093	0.030	30.307	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.822	-0.895	32.839	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.041	-0.018	28.562	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.055	-0.035	32.072	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.836	0.904	35.217	0.140	0.140	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.043	0.002	29.474	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.024	0.018	33.299	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.003	-0.024	34.154	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.850	-0.910	36.329	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.860	0.913	31.124	0.138	0.138	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.753	-0.859	27.559	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.029	-0.009	28.784	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.030	-0.004	22.633	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.002	-0.004	22.253	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.019	-0.010	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.018	0.007	12.105	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.026	-0.006	13.190	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.044	0.017	7.570	0.043	0.043	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.861	0.927	7.927	0.559	0.559	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.759	-0.856	1.873	-13.636	-16.362	12.124	-5.151	-4.247	-0.070
93	A	93	ILE	0	-0.030	-0.031	6.007	0.579	0.579	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.019	0.008	5.143	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.021	-0.006	6.329	0.053	0.053	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.902	0.995	9.408	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.066	0.018	11.185	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.925	-0.984	12.661	0.130	0.130	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.904	0.964	14.193	-0.513	-0.513	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.057	0.025	16.665	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.045	-0.024	18.772	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.004	0.001	13.787	0.049	0.049	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.028	0.025	13.804	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.045	-0.038	8.187	0.098	0.098	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.016	0.004	7.816	-0.149	-0.149	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.030	-0.003	5.995	0.337	0.337	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.015	0.013	2.486	-0.148	0.202	1.077	-0.504	-0.923	0.000
108	A	108	GLN	0	0.027	-0.010	5.618	-0.583	-0.583	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.028	-0.007	7.466	0.247	0.247	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.811	0.882	9.928	0.351	0.351	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.020	0.010	12.728	0.067	0.067	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.852	0.887	15.399	0.208	0.208	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.010	0.005	18.719	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.020	-0.007	20.560	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.012	0.015	24.072	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.791	0.840	26.200	0.206	0.206	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.012	0.019	28.991	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.051	0.025	32.237	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.031	-0.014	33.965	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.023	0.008	31.755	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.894	0.952	30.607	0.165	0.165	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.009	0.022	29.281	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.795	0.877	31.369	0.098	0.098	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.047	0.004	28.712	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.053	-0.035	27.392	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.799	-0.860	29.550	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.043	-0.022	30.527	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.029	0.010	27.709	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.036	0.011	28.047	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.905	-0.963	32.608	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.031	-0.023	35.751	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.049	-0.007	31.957	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.009	0.008	36.547	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.030	-0.010	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.050	-0.027	39.656	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.837	0.916	41.478	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.014	0.011	40.800	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.005	0.000	42.877	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.028	0.013	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.001	-0.001	38.369	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.006	-0.009	37.232	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.790	0.880	37.465	0.046	0.046	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.002	-0.003	33.123	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.807	-0.898	36.457	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.005	-0.026	32.177	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.029	0.027	35.675	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.037	-0.021	33.490	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.030	0.006	34.188	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.002	-0.033	29.377	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.042	0.010	26.651	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.012	0.004	27.726	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.065	-0.036	22.744	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.029	0.010	26.011	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.058	-0.060	22.366	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.086	0.064	25.748	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	-0.015	28.578	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.012	0.003	32.314	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	-0.011	34.499	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.026	-0.021	35.752	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.888	-0.948	32.289	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.916	0.928	30.273	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.004	0.007	30.468	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.047	-0.019	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.953	-0.976	26.830	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.870	-0.915	25.918	0.033	0.033	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.065	-0.021	27.497	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.947	-0.968	26.327	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.049	-0.039	27.162	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.845	-0.903	26.370	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.042	-0.032	22.712	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.032	0.029	25.680	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.012	0.040	24.271	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.018	0.025	27.239	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.043	0.019	30.047	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.053	-0.002	30.354	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.818	0.906	33.379	0.101	0.101	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.040	-0.030	33.897	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.795	-0.881	36.453	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.009	0.007	30.782	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.013	-0.010	35.490	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.013	0.004	32.311	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.858	0.925	32.250	0.030	0.030	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.025	-0.037	34.384	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.038	0.035	36.632	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.020	-0.011	39.052	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.032	0.014	34.984	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.025	-0.018	41.275	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.023	0.001	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.015	0.003	37.919	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.008	0.007	34.078	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.013	0.013	30.961	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.018	0.013	27.163	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.040	0.005	26.852	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.055	-0.016	20.312	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.048	0.020	23.411	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.734	-0.861	22.354	-0.213	-0.213	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.046	-0.021	19.698	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.017	-0.005	18.566	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.006	0.002	19.550	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.943	0.952	19.553	0.076	0.076	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.038	0.039	24.565	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.036	0.015	28.070	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.024	0.002	30.888	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.023	0.012	34.130	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.001	-0.010	35.107	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.019	-0.014	39.801	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.036	-0.013	41.028	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.008	0.002	45.425	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.033	0.020	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.012	-0.010	46.869	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.994	1.009	44.374	0.034	0.034	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.068	0.035	40.826	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.015	0.022	36.774	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.900	0.952	39.944	0.028	0.028	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.987	0.996	41.032	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)