FMO DATABASE

FMODB ID: 92N72

Calculation Name: 2J2Z-A-Xray549

Preferred Name: Chaperone protein PapD

Target Type: SINGLE PROTEIN

Ligand Name: cobalt (ii) ion

Ligand 3-letter code: CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J2Z

Chain ID: A

ChEMBL ID: CHEMBL3309037

UniProt ID: P15319

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2423279.247052
FMO2-HF: Nuclear repulsion	2338544.2042
FMO2-HF: Total energy	-84735.042852
FMO2-MP2: Total energy	-84984.033026

3D Structure Molmil

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.
-104.177	-105.706	28.783	-14.173	-13.08	-0.137

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 : 1 / q_Mulliken : 0.737 / q_NPA : 0.845

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	-0.067	-0.046	3.256	-7.196	-5.206	0.014	-1.105	-0.900	-0.004
24	A	24	ASN	0	-0.008	-0.011	3.066	-18.804	-18.055	0.104	-0.352	-0.501	-0.003
25	A	25	ASP	-1	-0.756	-0.831	3.877	-36.911	-36.529	0.001	-0.135	-0.248	0.000
26	A	26	ASN	0	-0.022	-0.005	2.196	7.816	8.014	1.849	-0.795	-1.252	0.000
27	A	27	LYS	0	-0.009	0.003	3.750	3.970	3.995	0.005	-0.005	-0.025	0.000
31	A	31	TYR	0	-0.003	-0.012	2.673	-8.287	-7.655	4.875	-1.697	-3.810	-0.012
92	A	92	GLU	-1	-0.747	-0.832	1.727	-134.485	-140.510	21.916	-9.911	-5.979	-0.117
107	A	107	LEU	0	-0.008	0.002	3.396	6.364	6.891	0.020	-0.173	-0.374	-0.001
108	A	108	GLN	0	-0.010	-0.028	5.210	0.282	0.275	-0.001	0.000	0.009	0.000
4	A	4	LEU	0	-0.008	-0.021	5.707	3.293	3.293	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.742	-0.829	9.323	-20.916	-20.916	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.807	0.890	12.517	19.913	19.913	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.044	0.007	13.196	-0.597	-0.597	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.831	0.913	14.716	16.543	16.543	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.008	17.635	-0.178	-0.178	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.016	0.021	19.347	0.304	0.304	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.023	-0.027	22.834	-0.269	-0.269	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.725	-0.830	24.528	-10.236	-10.236	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.029	-0.028	27.882	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.108	-0.078	30.371	0.357	0.357	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.880	-0.927	28.098	-10.240	-10.240	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.840	0.909	29.184	10.350	10.350	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.071	-0.058	24.513	-0.242	-0.242	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.005	0.033	20.049	0.316	0.316	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.001	-0.014	18.638	0.056	0.056	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.046	-0.016	14.541	0.477	0.477	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.843	-0.925	13.908	-20.125	-20.125	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.055	-0.042	9.152	-1.712	-1.712	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.027	-0.040	7.791	4.531	4.531	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.025	-0.015	6.588	1.749	1.749	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	-0.010	6.088	2.364	2.364	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.006	0.016	5.724	-3.598	-3.598	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.022	-0.005	5.526	3.892	3.892	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.043	0.020	6.716	-5.528	-5.528	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.021	0.017	8.702	3.873	3.873	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.024	0.004	10.709	-1.997	-1.997	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.128	-0.067	12.226	1.134	1.134	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.013	0.010	16.240	-0.784	-0.784	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.765	-0.855	17.556	-18.101	-18.101	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.023	-0.008	20.839	-0.343	-0.343	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.901	-0.962	23.074	-11.512	-11.512	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.035	-0.020	24.713	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.022	-0.007	18.863	-1.173	-1.173	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.814	-0.876	21.080	-12.170	-12.170	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.881	0.937	16.839	17.821	17.821	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.012	0.001	21.599	0.651	0.651	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.020	-0.021	20.770	-0.699	-0.699	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.017	0.002	23.421	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.033	26.223	0.311	0.311	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.004	0.007	26.896	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.010	-0.005	22.791	0.156	0.156	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.011	0.004	22.300	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.037	0.005	17.122	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.068	-0.011	18.892	0.356	0.356	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.035	0.010	15.230	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.048	0.010	15.745	-1.050	-1.050	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.006	-0.014	12.452	-1.433	-1.433	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.005	0.022	11.153	1.632	1.632	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.858	0.901	10.117	20.400	20.400	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.009	0.009	6.784	1.322	1.322	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.739	-0.864	7.927	-24.884	-24.884	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.003	-0.002	6.686	-2.877	-2.877	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.023	-0.001	6.597	2.786	2.786	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.080	-0.019	8.369	1.632	1.632	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.921	0.957	8.787	24.460	24.460	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.005	-0.017	11.414	2.343	2.343	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.002	0.004	13.404	0.039	0.039	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.031	0.000	13.052	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.964	0.982	15.821	15.036	15.036	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.012	0.014	17.468	0.038	0.038	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.007	-0.011	20.998	0.702	0.702	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.039	0.035	24.726	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.006	-0.021	27.607	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.038	-0.002	30.309	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.836	-0.889	31.739	-9.584	-9.584	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.019	-0.002	28.237	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.029	-0.021	31.787	0.150	0.150	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.877	0.935	34.620	8.833	8.833	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.012	0.013	28.864	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.015	0.003	33.310	0.181	0.181	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.008	-0.018	33.536	-0.221	-0.221	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.811	-0.891	36.140	-8.468	-8.468	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.863	0.913	30.917	9.955	9.955	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.743	-0.851	27.743	-11.665	-11.665	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.047	-0.022	28.673	0.356	0.356	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.031	0.000	22.206	-0.319	-0.319	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.011	0.003	21.885	0.334	0.334	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.020	-0.011	17.365	-0.474	-0.474	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.019	0.008	12.366	0.388	0.388	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.012	-0.011	12.798	-1.855	-1.855	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.028	0.015	7.338	1.030	1.030	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.852	0.922	7.410	23.868	23.868	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.033	-0.030	5.806	4.012	4.012	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.002	0.008	5.104	-1.556	-1.556	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.000	0.011	5.444	4.725	4.725	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.891	0.929	8.319	18.525	18.525	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.006	0.005	11.131	1.717	1.717	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.845	-0.923	12.814	-15.813	-15.813	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.922	0.974	14.249	19.655	19.655	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.056	0.028	17.184	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.033	-0.029	18.867	-0.378	-0.378	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.019	-0.002	13.967	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.032	0.028	11.986	0.358	0.358	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.048	-0.038	7.791	0.882	0.882	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.004	-0.003	5.948	1.500	1.500	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.020	-0.010	4.934	-4.879	-4.879	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.009	0.012	6.536	1.483	1.483	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.799	0.880	8.982	20.013	20.013	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.026	-0.001	12.473	0.242	0.242	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.865	0.900	15.043	15.101	15.101	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.015	-0.006	18.788	-0.412	-0.412	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.030	0.005	20.487	0.404	0.404	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.018	0.013	24.054	0.037	0.037	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.791	0.835	26.453	11.875	11.875	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.004	0.022	29.125	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.043	0.015	32.262	0.095	0.095	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.036	-0.014	34.370	0.102	0.102	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.031	0.001	32.001	0.174	0.174	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.861	0.939	31.235	9.916	9.916	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.020	0.035	29.759	0.144	0.144	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.871	0.924	31.404	8.687	8.687	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.002	-0.022	29.421	-0.199	-0.199	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.042	-0.030	28.535	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.854	-0.900	30.353	-8.893	-8.893	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.047	-0.021	30.970	-0.348	-0.348	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.033	0.008	28.052	0.307	0.307	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.023	0.010	28.293	0.439	0.439	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.864	-0.947	32.826	-8.719	-8.719	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.025	-0.016	36.013	0.334	0.334	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.039	-0.009	31.977	0.083	0.083	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.039	-0.018	36.578	0.214	0.214	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.025	0.004	35.926	-0.192	-0.192	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.031	-0.032	39.723	0.427	0.427	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.817	0.918	41.093	7.569	7.569	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.002	0.006	40.899	0.185	0.185	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.040	0.006	42.894	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.004	-0.002	40.883	-0.158	-0.158	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.005	0.002	38.494	-0.242	-0.242	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.045	0.029	37.366	0.268	0.268	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.839	0.927	37.309	7.316	7.316	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.018	0.004	32.771	0.164	0.164	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.803	-0.896	36.678	-7.652	-7.652	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.007	0.005	32.435	0.097	0.097	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.020	0.011	35.825	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.017	-0.013	33.789	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.006	-0.006	34.736	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.024	-0.011	29.868	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.024	-0.002	26.762	0.210	0.210	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.004	0.000	27.883	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.049	-0.021	22.285	-0.262	-0.262	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.011	-0.001	25.638	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.008	-0.022	22.604	-0.321	-0.321	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.075	0.050	25.748	-0.151	-0.151	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.059	-0.031	28.832	0.229	0.229	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.028	32.651	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.026	-0.027	35.089	0.152	0.152	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.038	-0.030	36.326	0.130	0.130	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.897	-0.953	32.653	-9.450	-9.450	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.952	0.966	31.022	9.930	9.930	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.049	-0.015	30.933	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.022	-0.009	30.949	-0.126	-0.126	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.930	-0.974	27.387	-11.137	-11.137	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.910	-0.951	26.133	-11.243	-11.243	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.038	-0.004	27.818	0.026	0.026	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.983	-0.986	27.268	-11.419	-11.419	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.043	-0.033	27.125	0.601	0.601	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.898	-0.935	24.671	-13.146	-13.146	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.060	-0.026	22.020	0.070	0.070	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.012	0.012	24.933	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.012	0.020	23.898	-0.508	-0.508	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.013	0.012	27.131	0.217	0.217	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.044	0.007	29.449	-0.439	-0.439	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.027	0.006	30.237	0.272	0.272	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.765	0.883	33.370	8.575	8.575	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.028	-0.013	33.679	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.834	-0.937	36.163	-7.855	-7.855	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.014	-0.015	30.230	-0.202	-0.202	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.047	-0.020	35.291	0.183	0.183	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.035	0.034	31.872	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.876	0.929	34.226	8.497	8.497	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.048	0.004	34.469	-0.316	-0.316	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.025	0.020	36.764	0.291	0.291	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.004	-0.012	39.352	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.039	0.019	36.198	0.023	0.023	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.006	-0.006	41.315	0.147	0.147	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.003	-0.001	41.559	0.174	0.174	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.012	-0.002	38.118	-0.142	-0.142	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.003	0.013	34.491	0.148	0.148	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.013	0.009	31.114	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.004	0.004	27.364	-0.117	-0.117	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.036	0.000	26.712	-0.171	-0.171	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.031	-0.010	20.063	-0.262	-0.262	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.040	0.017	23.641	-0.290	-0.290	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.727	-0.855	22.460	-12.890	-12.890	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.010	-0.006	20.931	-0.472	-0.472	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.032	-0.003	18.709	-0.788	-0.788	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.001	0.008	19.725	-0.184	-0.184	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.938	0.957	20.546	14.467	14.467	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.016	0.023	24.620	0.220	0.220	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.040	0.025	28.415	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.020	0.007	31.261	0.201	0.201	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.008	0.010	34.586	0.061	0.061	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.010	-0.007	35.485	0.104	0.104	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.022	-0.015	40.322	0.110	0.110	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.062	-0.027	41.337	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.001	-0.003	45.598	0.188	0.188	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.048	0.025	48.822	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.008	-0.016	46.162	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.983	1.017	44.532	6.943	6.943	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.034	0.015	40.900	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.012	0.015	36.914	0.050	0.050	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.902	0.945	40.097	7.440	7.440	0.000	0.000	0.000	0.000
215	A	216	LYS	0	0.071	0.053	41.703	-0.640	-0.640	0.000	0.000	0.000	0.000

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