FMO DATABASE

FMODB ID: VZJQ1

Calculation Name: 3NIO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine | manganese (ii) ion

Ligand 3-letter code: MLY | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NIO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3S3

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4570852.359164
FMO2-HF: Nuclear repulsion	4449246.936704
FMO2-HF: Total energy	-121605.42246
FMO2-MP2: Total energy	-121955.618839

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:4:ASN)

Summations of interaction energy for fragment #1(A:4: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.
-162.909	-161.562	-0.014	-0.604	-0.729	-0.002

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.886

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	6	HIS	0	0.031	0.018	3.857	-2.737	-1.390	-0.014	-0.604	-0.729	-0.002
4	A	7	GLN	0	-0.053	-0.031	5.508	5.596	5.596	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.001	0.014	8.077	0.749	0.749	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.002	0.013	11.738	0.064	0.064	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.052	0.031	13.155	1.473	1.473	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.056	-0.045	14.833	0.653	0.653	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.041	-0.036	17.335	1.044	1.044	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.897	-0.919	11.849	-23.012	-23.012	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.013	0.004	16.402	0.964	0.964	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.022	0.020	18.986	-0.280	-0.280	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.879	0.907	17.421	15.819	15.819	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.005	0.017	21.951	0.004	0.004	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.015	0.012	22.737	0.474	0.474	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.003	0.001	19.464	-0.690	-0.690	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.021	-0.018	18.818	0.696	0.696	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.016	0.008	19.079	-0.639	-0.639	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.012	-0.021	15.738	0.783	0.783	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.018	0.014	17.869	0.368	0.368	0.000	0.000	0.000	0.000
21	A	24	MET	0	-0.025	-0.025	15.369	-1.218	-1.218	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.750	0.862	15.519	15.978	15.978	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.007	0.023	11.163	-1.461	-1.461	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.005	0.008	8.904	1.718	1.718	0.000	0.000	0.000	0.000
25	A	28	HIS	0	-0.032	-0.007	12.225	0.851	0.851	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.008	0.011	11.650	-0.291	-0.291	0.000	0.000	0.000	0.000
27	A	30	GLN	0	0.005	-0.011	14.505	1.028	1.028	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.058	-0.055	13.998	1.036	1.036	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.002	-0.025	15.929	-0.666	-0.666	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.040	0.016	13.678	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.868	-0.895	10.435	-25.943	-25.943	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.022	-0.013	12.205	-0.944	-0.944	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.889	-0.918	14.345	-18.104	-18.104	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.043	-0.012	8.717	-0.604	-0.604	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.060	-0.020	9.365	-3.951	-3.951	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.799	-0.884	10.125	-27.779	-27.779	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.002	-0.010	13.143	2.108	2.108	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.016	-0.013	14.337	-1.514	-1.514	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.004	0.003	15.840	1.049	1.049	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.012	0.007	19.345	-0.255	-0.255	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.045	0.032	22.426	0.405	0.405	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.006	-0.016	25.796	0.082	0.082	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.000	0.009	29.035	0.324	0.324	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.018	-0.016	31.763	0.273	0.273	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.741	-0.868	35.181	-8.399	-8.399	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.026	-0.005	38.279	0.214	0.214	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.017	0.023	40.139	0.188	0.188	0.000	0.000	0.000	0.000
48	A	51	THR	0	-0.061	-0.045	40.085	0.138	0.138	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.027	-0.029	42.720	0.171	0.171	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.037	-0.015	45.228	0.181	0.181	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.881	0.961	43.125	7.368	7.368	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.023	0.024	41.196	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.011	-0.014	38.731	0.041	0.041	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.007	-0.017	34.399	-0.239	-0.239	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.840	0.903	33.602	8.042	8.042	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.024	-0.026	32.363	-0.242	-0.242	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.054	0.041	30.892	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.018	-0.004	26.485	-0.287	-0.287	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.896	0.957	25.766	10.336	10.336	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.831	-0.889	26.763	-10.033	-10.033	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.032	0.015	24.449	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.739	0.834	20.890	13.754	13.754	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.035	0.007	22.691	-0.471	-0.471	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.860	-0.938	24.705	-11.039	-11.039	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.037	-0.027	20.778	-0.501	-0.501	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.009	0.008	19.978	-0.720	-0.720	0.000	0.000	0.000	0.000
67	A	70	MET	0	-0.023	-0.013	20.518	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.004	0.019	18.522	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.909	0.948	17.284	13.504	13.504	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.066	0.028	13.012	0.545	0.545	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.094	-0.055	15.072	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	75	ASN	0	0.009	-0.002	16.644	1.323	1.323	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.006	-0.017	19.958	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.019	0.010	22.417	0.425	0.425	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.009	0.004	21.579	0.151	0.151	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.046	0.030	19.747	0.195	0.195	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.027	0.002	17.526	-0.749	-0.749	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.024	-0.002	12.538	0.169	0.169	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.038	0.023	12.398	-1.372	-1.372	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.034	-0.002	9.026	-0.768	-0.768	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.828	-0.884	7.319	-31.338	-31.338	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.116	-0.068	7.743	-2.639	-2.639	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.024	0.023	8.590	-1.208	-1.208	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.059	-0.044	6.865	-5.570	-5.570	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.005	-0.004	8.855	3.037	3.037	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.012	-0.010	10.753	-1.724	-1.724	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.780	-0.866	13.130	-14.743	-14.743	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.028	0.004	16.337	-0.712	-0.712	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.011	0.011	18.569	0.700	0.700	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.856	-0.921	21.828	-12.554	-12.554	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.002	0.001	25.439	0.049	0.049	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.019	-0.012	27.948	0.358	0.358	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.003	0.010	30.668	0.254	0.254	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.025	0.001	33.828	0.173	0.173	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.001	-0.018	37.487	0.090	0.090	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.020	-0.007	39.027	0.164	0.164	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.031	-0.016	41.226	0.156	0.156	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.103	0.055	39.901	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.034	0.014	40.139	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.816	-0.873	38.773	-8.367	-8.367	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.027	-0.016	36.471	-0.263	-0.263	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.006	0.000	35.430	-0.301	-0.301	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.801	0.872	35.722	8.394	8.394	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.051	-0.026	31.910	-0.186	-0.186	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.027	0.010	30.601	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.827	-0.911	30.378	-9.637	-9.637	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.028	-0.016	30.412	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.859	-0.920	26.617	-12.112	-12.112	0.000	0.000	0.000	0.000
109	A	112	TYR	0	0.022	-0.004	25.666	-0.538	-0.538	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.813	-0.904	25.743	-10.966	-10.966	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.813	0.892	24.211	11.145	11.145	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.012	0.002	20.550	-0.634	-0.634	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.032	0.013	20.852	-0.727	-0.727	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.047	-0.024	22.632	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	118	HIS	1	0.802	0.873	17.536	17.030	17.030	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.019	0.008	17.344	-0.830	-0.830	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.025	0.011	15.694	-0.388	-0.388	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.017	0.008	17.311	1.108	1.108	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.048	-0.023	18.675	-0.692	-0.692	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.013	0.001	18.632	0.555	0.555	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.004	0.005	22.037	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.010	-0.007	22.824	0.319	0.319	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.032	0.025	26.729	0.068	0.068	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.045	-0.022	30.526	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.790	-0.900	33.154	-8.600	-8.600	0.000	0.000	0.000	0.000
126	A	129	HIS	1	0.879	0.932	35.350	8.667	8.667	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.045	-0.048	36.668	0.045	0.045	0.000	0.000	0.000	0.000
128	A	131	ILE	0	-0.054	-0.029	30.656	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	132	THR	0	0.024	0.003	32.188	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.008	0.018	33.441	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.028	-0.025	33.490	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.022	0.018	28.381	-0.182	-0.182	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.032	0.008	30.549	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.763	0.871	32.689	8.517	8.517	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.013	0.012	28.753	0.012	0.012	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.009	-0.006	26.340	-0.240	-0.240	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.872	0.941	29.384	8.473	8.473	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.727	0.851	30.571	10.085	10.085	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.856	0.948	22.491	13.651	13.651	0.000	0.000	0.000	0.000
140	A	143	HIS	0	0.017	-0.001	23.642	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.017	0.010	28.918	0.210	0.210	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.801	0.888	32.599	7.969	7.969	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.003	0.007	29.906	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.047	0.024	32.541	0.353	0.353	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.061	-0.034	32.657	-0.304	-0.304	0.000	0.000	0.000	0.000
146	A	149	VAL	0	0.009	0.006	31.988	0.296	0.296	0.000	0.000	0.000	0.000
147	A	150	HIS	0	-0.052	-0.040	33.240	-0.257	-0.257	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.022	-0.008	33.949	0.240	0.240	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.676	-0.830	36.104	-8.518	-8.518	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.029	-0.003	38.890	0.127	0.127	0.000	0.000	0.000	0.000
151	A	154	HIS	1	0.722	0.840	41.891	7.772	7.772	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.049	0.010	42.232	-0.129	-0.129	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.886	-0.939	40.732	-7.907	-7.907	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.028	-0.014	43.213	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.041	-0.019	45.743	0.155	0.155	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.871	-0.942	47.582	-6.466	-6.466	0.000	0.000	0.000	0.000
157	A	160	HIS	0	-0.034	-0.014	49.585	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	161	MET	0	0.026	0.018	46.189	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.019	-0.009	50.231	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.003	0.010	53.281	0.065	0.065	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.924	-0.954	48.395	-6.586	-6.586	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.956	0.962	47.815	6.314	6.314	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.013	0.000	41.766	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.046	0.021	43.352	0.049	0.049	0.000	0.000	0.000	0.000
165	A	168	HIS	0	0.031	0.030	40.006	0.206	0.206	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.088	0.045	41.139	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.076	-0.057	43.651	0.081	0.081	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.010	0.007	37.581	0.023	0.023	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.051	0.010	36.029	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.838	0.943	41.166	6.684	6.684	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.762	0.851	41.783	7.108	7.108	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.044	0.026	38.355	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.016	0.000	40.092	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.878	-0.932	42.838	-6.844	-6.844	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.839	-0.887	39.898	-8.075	-8.075	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.864	-0.924	40.546	-8.063	-8.063	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.012	-0.007	36.075	-0.189	-0.189	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.004	0.004	35.348	-0.280	-0.280	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.848	-0.912	36.614	-8.286	-8.286	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.012	-0.012	38.375	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.895	-0.941	41.283	-7.339	-7.339	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.726	0.860	32.597	9.315	9.315	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.007	0.011	36.435	-0.299	-0.299	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.042	-0.033	37.245	0.269	0.269	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.007	0.004	37.701	-0.223	-0.223	0.000	0.000	0.000	0.000
186	A	189	ILE	0	-0.024	-0.024	36.510	0.222	0.222	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.066	0.031	39.191	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.041	0.004	41.425	0.124	0.124	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.778	0.874	41.544	7.635	7.635	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.023	0.025	47.527	0.009	0.009	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.031	-0.020	50.083	0.061	0.061	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.037	0.021	51.592	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.066	-0.030	53.808	0.099	0.099	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.053	-0.039	55.904	0.139	0.139	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.045	0.015	55.256	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.860	-0.926	54.123	-5.995	-5.995	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.819	-0.886	51.319	-6.224	-6.224	0.000	0.000	0.000	0.000
198	A	201	PHE	0	0.015	0.012	47.929	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	202	ASN	0	-0.007	-0.016	49.268	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.017	0.007	45.668	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	204	SER	0	0.050	0.020	45.391	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.878	0.941	46.537	6.495	6.495	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.801	0.874	48.532	5.917	5.917	0.000	0.000	0.000	0.000
204	A	207	GLN	0	-0.010	0.011	45.443	0.006	0.006	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.018	0.023	45.578	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	209	PHE	0	-0.027	-0.015	42.419	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.783	0.883	41.799	7.710	7.710	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.017	-0.014	42.314	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.011	0.000	41.450	0.165	0.165	0.000	0.000	0.000	0.000
210	A	213	GLN	0	0.047	0.018	43.356	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.058	0.028	44.241	-0.072	-0.072	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.894	-0.958	45.285	-6.643	-6.643	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.955	-0.969	45.176	-7.066	-7.066	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.016	-0.012	41.786	-0.093	-0.093	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.010	-0.005	43.269	0.003	0.003	0.000	0.000	0.000	0.000
216	A	219	HIS	0	-0.042	-0.033	45.300	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.857	0.945	42.767	6.977	6.977	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.020	-0.016	37.095	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.003	-0.030	36.564	0.178	0.178	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.922	-0.956	33.017	-9.504	-9.504	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.038	-0.030	35.858	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.023	0.023	38.587	0.018	0.018	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.010	-0.004	31.893	0.052	0.052	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.057	-0.019	34.556	-0.228	-0.228	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.842	-0.907	36.395	-7.563	-7.563	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.024	-0.015	34.355	0.027	0.027	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.910	0.948	30.387	9.918	9.918	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.969	-0.972	33.897	-8.241	-8.241	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.879	0.958	36.554	7.797	7.797	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.010	-0.013	32.479	0.068	0.068	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.029	0.030	32.026	-0.248	-0.248	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.024	-0.022	32.001	0.227	0.227	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.013	-0.006	30.490	0.101	0.101	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.035	0.035	27.469	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.034	-0.019	28.078	0.509	0.509	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.031	-0.038	27.829	-0.624	-0.624	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.001	-0.007	27.012	0.350	0.350	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.064	-0.057	29.302	-0.145	-0.145	0.000	0.000	0.000	0.000
239	A	242	PHE	0	0.013	-0.012	30.892	0.256	0.256	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.796	-0.904	32.694	-8.891	-8.891	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.002	-0.009	32.480	0.018	0.018	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.845	-0.922	35.443	-7.846	-7.846	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.061	0.033	38.026	0.249	0.249	0.000	0.000	0.000	0.000
244	A	247	ILE	0	-0.072	-0.044	33.571	0.110	0.110	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.823	-0.908	38.277	-7.221	-7.221	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.018	-0.005	40.147	-0.170	-0.170	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.067	-0.025	41.472	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	251	TRP	0	-0.045	-0.036	36.362	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.006	0.008	36.276	-0.273	-0.273	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.020	0.017	37.656	0.123	0.123	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.010	0.013	37.199	0.155	0.155	0.000	0.000	0.000	0.000
252	A	255	THR	0	0.013	-0.003	36.868	-0.205	-0.205	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.001	-0.003	39.125	0.220	0.220	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.046	-0.034	41.672	0.218	0.218	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.000	0.009	42.701	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.783	-0.873	43.795	-6.679	-6.679	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.037	-0.027	44.747	-0.140	-0.140	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.003	0.005	46.286	0.050	0.050	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.001	-0.016	42.348	0.022	0.022	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.019	0.000	37.619	0.069	0.069	0.000	0.000	0.000	0.000
261	A	264	THR	0	0.003	-0.018	38.436	-0.120	-0.120	0.000	0.000	0.000	0.000
262	A	265	THR	0	0.027	-0.003	33.362	-0.108	-0.108	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.001	0.007	33.066	-0.301	-0.301	0.000	0.000	0.000	0.000
264	A	267	GLN	0	0.047	0.034	33.648	-0.233	-0.233	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.023	0.018	32.495	-0.119	-0.119	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.018	-0.005	26.889	-0.245	-0.245	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.810	-0.886	29.647	-9.069	-9.069	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.019	-0.001	31.560	-0.134	-0.134	0.000	0.000	0.000	0.000
269	A	272	ILE	0	0.002	0.006	25.857	-0.163	-0.163	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.844	0.882	25.236	11.553	11.553	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.012	0.002	27.563	-0.142	-0.142	0.000	0.000	0.000	0.000
272	A	275	CYS	0	-0.020	-0.011	27.298	0.317	0.317	0.000	0.000	0.000	0.000
273	A	276	GLN	0	0.009	0.005	21.883	-0.454	-0.454	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.040	-0.027	24.623	0.429	0.429	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.034	-0.004	25.899	0.304	0.304	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.909	-0.952	24.207	-13.260	-13.260	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.014	-0.011	23.374	0.351	0.351	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.008	0.001	22.857	-0.644	-0.644	0.000	0.000	0.000	0.000
279	A	282	GLY	0	-0.010	-0.005	23.860	-0.216	-0.216	0.000	0.000	0.000	0.000
280	A	283	CYS	0	-0.043	-0.020	24.402	0.253	0.253	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.795	-0.838	25.698	-10.883	-10.883	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.022	0.016	27.933	0.180	0.180	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.022	-0.010	29.675	-0.163	-0.163	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.755	-0.880	32.679	-8.420	-8.420	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.014	0.025	31.365	0.252	0.252	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.026	-0.026	34.234	-0.139	-0.139	0.000	0.000	0.000	0.000
287	A	290	PRO	0	0.038	0.017	33.011	0.233	0.233	0.000	0.000	0.000	0.000
288	A	291	PRO	0	-0.058	-0.026	35.725	0.129	0.129	0.000	0.000	0.000	0.000
289	A	292	TYR	0	-0.044	-0.019	39.046	0.340	0.340	0.000	0.000	0.000	0.000
290	A	293	ASP	-1	-0.751	-0.829	36.251	-8.581	-8.581	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.055	-0.031	37.197	-0.122	-0.122	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.088	-0.064	36.811	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.082	0.062	32.790	-0.147	-0.147	0.000	0.000	0.000	0.000
294	A	297	ASN	0	-0.027	-0.033	31.801	-0.523	-0.523	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.008	-0.033	32.250	-0.176	-0.176	0.000	0.000	0.000	0.000
296	A	299	SER	0	-0.034	-0.056	29.188	-0.227	-0.227	0.000	0.000	0.000	0.000
297	A	300	LEU	0	-0.007	0.007	26.628	-0.498	-0.498	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.018	-0.001	27.496	-0.439	-0.439	0.000	0.000	0.000	0.000
299	A	302	GLY	0	0.049	0.020	28.163	-0.260	-0.260	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.002	-0.006	23.586	-0.457	-0.457	0.000	0.000	0.000	0.000
301	A	304	ASN	0	-0.073	-0.048	23.156	-0.905	-0.905	0.000	0.000	0.000	0.000
302	A	305	LEU	0	-0.003	-0.001	24.189	-0.341	-0.341	0.000	0.000	0.000	0.000
303	A	306	LEU	0	0.029	0.008	22.101	-0.264	-0.264	0.000	0.000	0.000	0.000
304	A	307	TYR	0	-0.026	-0.018	16.484	-0.384	-0.384	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.777	-0.865	20.176	-13.448	-13.448	0.000	0.000	0.000	0.000
306	A	309	MET	0	-0.001	-0.004	22.381	-0.174	-0.174	0.000	0.000	0.000	0.000
307	A	310	LEU	0	-0.003	0.011	14.882	-0.260	-0.260	0.000	0.000	0.000	0.000
308	A	311	CYS	0	-0.094	-0.047	17.743	-0.925	-0.925	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.014	-0.004	19.049	-0.166	-0.166	0.000	0.000	0.000	0.000
310	A	313	LEU	0	0.002	0.019	17.225	0.430	0.430	0.000	0.000	0.000	0.000
311	A	314	PRO	0	0.019	-0.008	18.368	-0.523	-0.523	0.000	0.000	0.000	0.000
312	A	315	GLY	0	0.029	0.020	14.852	-0.732	-0.732	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.028	0.012	13.660	-2.023	-2.023	0.000	0.000	0.000	0.000
314	A	317	VAL	0	-0.016	0.000	11.953	1.095	1.095	0.000	0.000	0.000	0.000
315	A	318	ARG	1	0.867	0.912	14.987	13.729	13.729	0.000	0.000	0.000	0.000
316	A	319	ARG	0	-0.016	0.001	11.317	6.319	6.319	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)