FMO DATABASE

FMODB ID: VQ781

Calculation Name: 3ME0-A-Xray372

Preferred Name: Chaperone protein PapD

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

Apendix: None

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2429472.830033
FMO2-HF: Nuclear repulsion	2344737.065445
FMO2-HF: Total energy	-84735.764589
FMO2-MP2: Total energy	-84984.849825

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.
-18.404	-16.249	19.853	-9.72	-12.291	-0.072

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 : -0.018 / 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	3	SER	0	-0.036	-0.005	3.873	-0.217	1.324	-0.012	-0.761	-0.769	0.003
4	A	4	LEU	0	-0.009	-0.022	5.883	0.231	0.231	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.764	-0.839	9.441	-0.564	-0.564	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.804	0.883	12.672	0.662	0.662	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.041	0.011	13.213	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.831	0.914	14.903	0.325	0.325	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.010	0.003	17.850	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.010	0.012	19.640	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.005	-0.013	23.360	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.741	-0.838	25.014	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.004	-0.013	28.286	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.097	-0.083	30.924	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.885	-0.924	28.313	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.935	0.964	29.086	0.197	0.197	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.096	-0.064	24.641	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.022	0.041	20.244	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.000	-0.014	18.517	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.028	-0.006	14.744	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.843	-0.928	13.724	-0.644	-0.644	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.047	-0.039	9.107	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.024	-0.046	7.133	0.518	0.518	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.004	0.006	2.774	-2.552	-1.615	0.419	-0.530	-0.825	-0.007
25	A	25	ASP	-1	-0.802	-0.882	3.729	-0.565	0.129	0.008	-0.307	-0.396	0.000
26	A	26	ASN	0	0.027	0.022	2.336	-0.172	-0.038	2.651	-1.143	-1.643	0.002
27	A	27	LYS	1	0.873	0.925	3.656	-0.800	-0.812	0.008	0.056	-0.052	0.000
28	A	28	GLN	0	-0.002	-0.001	6.699	-0.175	-0.175	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.021	-0.007	5.940	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.000	0.020	5.765	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.025	-0.005	2.686	-1.685	-0.888	4.431	-1.703	-3.526	-0.010
32	A	32	LEU	0	-0.021	-0.008	6.056	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.032	0.005	6.922	-0.485	-0.485	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.033	0.023	8.936	0.273	0.273	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.028	0.009	11.342	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.118	-0.081	12.936	0.081	0.081	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.029	0.022	17.015	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.759	-0.844	18.200	-0.378	-0.378	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.026	-0.011	21.731	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.810	-0.909	24.086	-0.175	-0.175	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.042	-0.027	25.658	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.039	-0.027	20.511	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.814	-0.868	22.463	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.877	0.944	17.318	0.409	0.409	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.025	-0.008	22.418	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.032	-0.028	21.403	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.017	0.005	24.274	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.012	0.020	26.862	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.018	0.019	27.718	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.040	0.005	23.211	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.036	-0.007	22.720	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.027	0.001	17.603	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.075	-0.018	19.228	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.048	0.009	15.437	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.038	0.000	16.001	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.018	-0.009	12.595	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.002	0.017	11.158	0.085	0.085	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.829	0.864	10.182	0.193	0.193	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.007	0.013	6.608	0.032	0.032	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.703	-0.828	7.766	-0.279	-0.279	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.011	-0.004	6.735	-0.181	-0.181	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.023	-0.006	6.171	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.048	-0.007	7.724	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.903	0.944	8.233	0.479	0.479	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.002	-0.016	10.795	0.162	0.162	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.009	0.004	12.743	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.028	0.004	13.298	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.956	0.982	15.989	0.377	0.377	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	0.009	17.905	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.029	-0.024	21.307	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.029	0.017	25.032	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.001	0.009	27.990	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.066	0.015	30.712	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.805	-0.879	32.830	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.012	-0.006	29.107	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.034	-0.024	32.643	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.805	0.885	35.766	0.140	0.140	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.020	0.007	29.993	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.011	0.006	33.801	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.003	-0.017	34.591	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.832	-0.901	36.653	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.845	0.909	31.479	0.143	0.143	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.754	-0.859	27.900	-0.196	-0.196	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.047	-0.021	29.116	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.049	-0.006	22.682	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.000	-0.001	22.643	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.038	-0.024	18.253	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.035	0.018	12.611	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.041	-0.013	13.644	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.051	0.022	8.181	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.853	0.919	7.918	0.610	0.610	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.759	-0.858	1.914	-13.865	-15.441	9.858	-4.478	-3.804	-0.060
93	A	93	ILE	0	-0.032	-0.030	6.243	0.536	0.536	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.005	0.014	5.183	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.000	-0.014	6.339	0.054	0.054	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.784	0.888	9.487	-0.189	-0.189	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.050	0.030	11.523	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.820	-0.907	12.825	0.169	0.169	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.925	0.968	14.392	-0.533	-0.533	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.054	0.024	17.078	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.030	-0.020	18.802	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.006	0.006	14.049	0.045	0.045	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.023	0.018	13.657	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.018	-0.011	8.524	0.074	0.074	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.002	-0.005	7.515	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.017	-0.010	5.457	0.327	0.327	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.007	0.002	2.042	0.129	-0.231	2.490	-0.854	-1.276	0.000
108	A	108	GLN	0	0.008	-0.012	5.435	-0.373	-0.373	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.009	0.006	7.439	0.201	0.201	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.812	0.877	9.915	0.409	0.409	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.029	-0.001	13.106	0.055	0.055	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.877	0.902	15.798	0.224	0.224	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.001	0.002	19.272	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.030	0.003	21.088	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.025	0.018	24.675	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.779	0.826	26.489	0.207	0.207	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.027	0.026	29.604	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.050	0.029	32.890	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.040	-0.017	34.644	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.030	0.002	32.272	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.867	0.932	31.525	0.158	0.158	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.028	0.043	29.826	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.813	0.874	31.697	0.100	0.100	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.016	-0.016	29.508	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.050	-0.025	27.565	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.793	-0.851	29.798	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.052	-0.024	30.753	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.043	0.000	27.915	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.030	0.019	28.605	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.869	-0.945	33.008	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.069	-0.033	36.151	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.030	-0.002	32.240	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.026	-0.006	36.875	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.012	-0.006	35.892	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.045	-0.031	39.812	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.836	0.923	41.507	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.004	0.003	40.919	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.009	-0.001	43.132	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.014	0.006	40.938	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.049	0.019	38.369	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.021	-0.016	37.456	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.764	0.850	37.417	0.052	0.052	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.004	0.005	33.238	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.797	-0.892	37.092	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.009	-0.011	32.786	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.023	0.017	36.179	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.022	-0.014	34.102	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.021	0.007	34.858	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.018	-0.023	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.004	-0.023	27.126	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.025	-0.011	28.223	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.037	-0.017	22.599	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.023	0.010	25.961	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.058	-0.054	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.090	0.058	25.843	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.036	-0.018	28.733	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.031	0.013	32.560	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.013	-0.011	34.866	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.047	-0.031	36.108	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.896	-0.959	32.822	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.925	0.934	30.438	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.003	0.011	30.521	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.032	-0.016	30.798	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.968	-0.984	26.654	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.868	-0.915	25.819	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.059	-0.015	27.631	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.920	-0.958	26.088	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.059	-0.035	26.966	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.805	-0.874	26.336	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.043	-0.021	22.605	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.001	0.016	25.781	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.044	0.009	24.533	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.028	0.043	27.715	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.052	0.016	30.092	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.047	-0.001	30.701	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.775	0.880	33.789	0.103	0.103	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.018	-0.006	34.335	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.796	-0.879	36.844	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.007	-0.001	30.876	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.026	-0.016	35.748	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.007	0.010	32.274	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.835	0.890	32.237	0.046	0.046	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.025	-0.030	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.024	0.028	36.480	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.004	-0.009	39.006	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.015	0.002	35.106	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.019	-0.011	41.555	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.020	0.000	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.002	0.002	38.085	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.015	0.014	34.400	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.017	0.019	31.303	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.018	-0.001	27.430	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.031	-0.001	26.795	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.035	-0.008	20.159	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.043	0.020	23.399	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.729	-0.856	22.565	-0.219	-0.219	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.043	-0.015	19.928	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.007	-0.005	18.628	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.016	-0.001	19.662	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.972	0.970	20.239	0.095	0.095	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.019	0.027	24.613	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.036	0.027	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.011	0.007	31.051	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.034	0.028	34.451	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.002	-0.011	35.543	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.023	-0.016	40.199	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.024	-0.002	41.423	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.009	-0.004	45.774	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.041	0.027	49.052	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.016	-0.010	47.534	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.966	0.994	44.613	0.039	0.039	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.049	0.026	40.944	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.029	0.022	36.940	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.884	0.941	40.038	0.034	0.034	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.984	0.996	41.229	0.054	0.054	0.000	0.000	0.000	0.000

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