FMO DATABASE

FMODB ID: QL9GY

Calculation Name: 6J5Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyruvic acid | manganese (ii) ion

Ligand 3-letter code: PYR | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6J5Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I111

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2892879.617952
FMO2-HF: Nuclear repulsion	2802058.823127
FMO2-HF: Total energy	-90820.794826
FMO2-MP2: Total energy	-91084.349827

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-61.556	-59.826	-0.021	-0.576	-1.132	-0.002

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.897

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	4	LEU	0	0.030	0.022	3.802	5.356	7.086	-0.021	-0.576	-1.132	-0.002
4	A	5	PHE	0	0.016	0.008	6.072	3.330	3.330	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.002	-0.003	7.521	-4.062	-4.062	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.019	-0.019	6.878	1.658	1.658	0.000	0.000	0.000	0.000
7	A	8	GLU	0	-0.051	-0.049	9.665	1.268	1.268	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.013	-0.006	12.598	-0.952	-0.952	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.008	0.001	12.871	0.774	0.774	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.051	0.029	15.720	0.378	0.378	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.012	-0.015	19.493	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.019	0.020	21.331	0.289	0.289	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.042	0.014	25.117	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.006	0.017	25.428	0.248	0.248	0.000	0.000	0.000	0.000
15	A	16	HIS	0	-0.038	-0.029	29.042	0.243	0.243	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	0.000	32.854	0.070	0.070	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.069	-0.035	27.828	0.036	0.036	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.886	-0.935	27.301	-11.365	-11.365	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.068	-0.030	23.970	-0.816	-0.816	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.006	-0.009	21.088	0.364	0.364	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.008	0.010	22.398	-0.412	-0.412	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.048	-0.025	17.806	0.028	0.028	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.020	0.009	19.674	0.325	0.325	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.805	0.889	17.537	14.402	14.402	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.868	0.932	19.134	14.116	14.116	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.047	0.028	21.878	0.223	0.223	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.016	-0.005	24.906	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.001	0.016	28.081	0.056	0.056	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.015	-0.005	31.489	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.010	0.018	34.975	0.169	0.169	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.926	0.949	37.441	7.593	7.593	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.007	0.002	38.205	0.306	0.306	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.095	0.067	40.109	0.126	0.126	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.034	0.010	44.166	0.039	0.039	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.041	-0.025	47.592	0.108	0.108	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.012	-0.016	41.939	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.002	-0.004	45.277	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.967	0.992	46.133	6.217	6.217	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.780	-0.870	45.982	-6.772	-6.772	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.077	-0.027	43.349	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.045	-0.015	46.534	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.076	-0.052	44.962	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.827	-0.924	48.100	-6.133	-6.133	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.040	-0.024	47.069	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.949	-0.965	48.071	-6.016	-6.016	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.826	0.922	49.845	6.010	6.010	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.943	-0.979	44.906	-7.017	-7.017	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.032	-0.001	41.577	0.030	0.030	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.019	0.016	39.174	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.039	-0.017	35.598	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.008	-0.006	31.584	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.024	-0.011	30.529	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.043	-0.028	25.346	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.832	0.900	25.802	10.579	10.579	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.004	0.009	20.693	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.038	0.000	18.509	0.412	0.412	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.850	-0.896	18.535	-15.648	-15.648	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.019	-0.001	20.897	0.404	0.404	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.034	-0.011	23.548	0.592	0.592	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.040	-0.023	24.121	-0.429	-0.429	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.013	-0.014	24.456	0.435	0.435	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.031	-0.001	27.601	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.021	-0.007	30.980	0.027	0.027	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.101	0.040	32.305	0.185	0.185	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.020	-0.008	35.906	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.070	-0.024	34.020	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.020	-0.009	36.004	0.220	0.220	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.023	0.001	30.213	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.781	-0.859	33.484	-8.117	-8.117	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.033	-0.016	31.019	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.025	0.010	31.767	0.270	0.270	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.010	0.007	33.660	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.024	0.004	32.396	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.058	0.016	31.697	0.265	0.265	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.054	-0.039	34.002	0.077	0.077	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.022	-0.045	36.362	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.024	0.022	38.648	0.028	0.028	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.062	-0.029	41.160	0.174	0.174	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.034	0.014	34.279	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.047	0.016	38.448	0.134	0.134	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.006	-0.004	37.712	-0.282	-0.282	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.772	-0.867	36.989	-8.239	-8.239	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.029	0.007	37.002	-0.302	-0.302	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.790	-0.904	34.785	-8.820	-8.820	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.039	0.029	35.998	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.034	0.007	29.558	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.031	0.017	31.661	0.148	0.148	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.014	0.007	26.725	-0.343	-0.343	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.007	-0.003	25.422	0.277	0.277	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.005	0.001	25.114	-0.538	-0.538	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.772	0.854	25.475	9.687	9.687	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.032	0.012	24.711	0.206	0.206	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.028	-0.021	25.636	0.448	0.448	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.007	-0.006	27.744	-0.360	-0.360	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.885	-0.950	29.762	-9.369	-9.369	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.029	-0.003	29.576	0.242	0.242	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.014	0.014	33.942	0.163	0.163	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.068	0.035	37.323	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.922	-0.970	39.455	-7.721	-7.721	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.003	0.005	34.198	-0.286	-0.286	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.011	0.014	34.523	-0.274	-0.274	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.778	-0.896	33.666	-8.345	-8.345	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.846	-0.883	33.006	-9.830	-9.830	0.000	0.000	0.000	0.000
104	A	105	HIS	1	0.772	0.874	29.026	10.067	10.067	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.001	0.008	29.231	-0.520	-0.520	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.013	-0.009	27.817	0.176	0.176	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.002	-0.004	29.885	0.192	0.192	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.028	-0.032	31.382	-0.150	-0.150	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.033	0.015	31.334	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.044	0.038	33.317	0.105	0.105	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.021	-0.003	32.875	-0.334	-0.334	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.002	-0.004	32.804	0.332	0.332	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.767	-0.867	32.426	-9.910	-9.910	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.012	0.027	32.712	0.297	0.297	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.011	-0.022	33.091	-0.305	-0.305	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.827	0.918	30.321	10.035	10.035	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.835	0.887	36.519	7.876	7.876	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.751	-0.857	39.279	-7.925	-7.925	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.057	-0.028	34.506	0.053	0.053	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.035	0.027	36.518	0.073	0.073	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.028	-0.012	37.597	0.048	0.048	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.956	0.983	37.595	8.247	8.247	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.062	-0.037	35.026	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.863	0.942	38.284	7.172	7.172	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.846	-0.913	40.513	-6.864	-6.864	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.095	-0.047	39.898	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.007	0.020	40.147	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.875	0.935	35.543	8.310	8.310	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.051	0.023	31.065	0.103	0.103	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.055	0.004	32.466	0.178	0.178	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.856	-0.929	27.067	-10.715	-10.715	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.014	-0.011	29.762	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.031	0.008	31.376	0.093	0.093	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.779	0.873	31.587	9.110	9.110	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.032	0.004	26.442	-0.098	-0.098	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.020	0.002	26.150	-0.471	-0.471	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.835	-0.928	25.262	-12.159	-12.159	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.909	0.951	25.005	12.153	12.153	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.002	0.003	27.380	0.345	0.345	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.024	0.015	27.256	0.296	0.296	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.010	0.006	28.392	-0.305	-0.305	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.021	-0.010	27.431	0.143	0.143	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.062	0.040	30.499	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.044	-0.018	30.101	-0.360	-0.360	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.036	-0.016	26.991	0.191	0.191	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.059	0.019	30.442	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.016	-0.002	31.005	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.058	0.027	32.690	0.318	0.318	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.083	-0.042	33.625	0.249	0.249	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.054	-0.023	34.285	0.291	0.291	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.011	0.000	36.211	0.235	0.235	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.011	0.010	38.331	0.184	0.184	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.016	0.014	34.384	-0.179	-0.179	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.013	0.020	38.247	0.222	0.222	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.826	0.877	40.677	7.621	7.621	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.801	0.890	43.824	6.734	6.734	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.002	0.006	42.624	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.021	0.025	44.532	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.019	-0.008	39.660	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.059	-0.037	42.834	0.211	0.211	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.017	0.005	39.956	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	163	GLN	0	0.012	0.018	43.444	0.147	0.147	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.017	-0.019	43.246	-0.231	-0.231	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.850	-0.931	45.398	-6.795	-6.795	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.040	-0.012	47.363	0.144	0.144	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.940	-0.959	49.332	-5.889	-5.889	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.825	-0.916	48.359	-6.635	-6.635	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.825	0.927	45.575	6.874	6.874	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.008	0.001	41.963	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.826	0.883	46.279	6.509	6.509	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.022	0.027	45.670	0.126	0.126	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.765	-0.888	45.913	-6.904	-6.904	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.009	0.001	40.583	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.892	-0.930	43.271	-6.638	-6.638	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.095	-0.057	45.873	0.142	0.142	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.067	-0.023	39.542	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.055	-0.026	43.047	0.117	0.117	0.000	0.000	0.000	0.000
178	A	179	TRP	0	-0.039	-0.021	37.741	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.057	-0.008	39.896	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.056	0.029	34.882	-0.203	-0.203	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.000	0.002	35.854	-0.246	-0.246	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.801	-0.875	36.766	-7.718	-7.718	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.045	-0.029	34.688	-0.243	-0.243	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.002	-0.001	31.232	-0.301	-0.301	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.008	-0.029	32.578	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.042	-0.026	34.402	-0.160	-0.160	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.008	0.019	28.974	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.062	-0.040	29.713	-0.268	-0.268	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.962	0.996	30.756	8.352	8.352	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.069	-0.021	30.442	0.035	0.035	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.017	-0.024	25.364	-0.530	-0.530	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.849	-0.911	22.677	-13.755	-13.755	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.007	0.009	23.860	-0.597	-0.597	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.791	0.870	19.488	14.769	14.769	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.012	-0.015	21.056	0.203	0.203	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.060	0.036	20.511	-0.825	-0.825	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.807	-0.880	21.724	-14.064	-14.064	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.004	0.005	23.615	0.409	0.409	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.015	-0.019	26.476	-0.143	-0.143	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.021	0.012	28.039	0.144	0.144	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.038	-0.053	32.034	0.097	0.097	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.073	0.038	35.320	0.229	0.229	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.053	-0.037	37.420	0.099	0.099	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.017	-0.007	39.939	0.107	0.107	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.894	-0.971	43.607	-6.758	-6.758	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.020	0.007	45.940	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.043	-0.008	41.787	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.017	-0.019	43.065	0.194	0.194	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.061	-0.029	42.583	-0.198	-0.198	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.003	0.003	39.522	0.090	0.090	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.959	-0.985	41.651	-6.918	-6.918	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.805	0.886	40.093	7.567	7.567	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.043	-0.022	41.572	0.184	0.184	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.827	-0.898	43.222	-6.995	-6.995	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.900	0.931	40.980	6.943	6.943	0.000	0.000	0.000	0.000
216	A	217	MET	0	0.010	0.014	37.117	0.146	0.146	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.042	-0.019	40.363	-0.150	-0.150	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.037	0.018	39.374	0.167	0.167	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.012	-0.019	39.990	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.002	0.004	37.674	0.077	0.077	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.830	-0.895	41.012	-6.990	-6.990	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.063	-0.045	41.356	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.059	-0.034	35.895	-0.188	-0.188	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.025	0.026	36.903	-0.208	-0.208	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.927	-0.980	38.199	-7.965	-7.965	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.040	-0.018	33.204	-0.283	-0.283	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.021	-0.010	36.689	0.235	0.235	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.002	-0.019	34.626	-0.316	-0.316	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.812	0.875	36.994	8.124	8.124	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.010	0.026	36.909	-0.312	-0.312	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.028	-0.017	35.285	0.255	0.255	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.028	-0.032	37.802	0.083	0.083	0.000	0.000	0.000	0.000
233	A	234	GLU	-2	-1.782	-1.875	34.231	-17.428	-17.428	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)