FMO DATABASE

FMODB ID: JKJL9

Calculation Name: 1V7Z-A-Xray549

Preferred Name:

Target Type:

Ligand Name: n-[(e)-amino(imino)methyl]-n-methylglycine | manganese (ii) ion

Ligand 3-letter code: CRN | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V7Z

Chain ID: A

ChEMBL ID:

UniProt ID: P83772

Base Structure: X-ray

Registration Date: 2025-10-11

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3281635.872368
FMO2-HF: Nuclear repulsion	3182003.564694
FMO2-HF: Total energy	-99632.307675
FMO2-MP2: Total energy	-99920.896584

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-313.47	-310.928	0.007	-0.957	-1.591	-0.003

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.808 / q_NPA : 1.886

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	5	VAL	0	0.032	0.025	3.751	-8.687	-6.919	0.003	-0.815	-0.956	-0.002
8	A	10	LEU	0	-0.071	-0.018	3.531	-10.060	-9.722	0.006	-0.076	-0.267	-0.001
12	A	14	GLU	-1	-0.854	-0.900	4.257	-85.995	-85.673	-0.001	-0.062	-0.260	0.000
16	A	18	ARG	1	0.837	0.919	4.717	73.425	73.539	-0.001	-0.004	-0.108	0.000
4	A	6	PHE	0	0.000	0.002	6.368	7.480	7.480	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.027	0.000	7.568	-3.993	-3.993	0.000	0.000	0.000	0.000
6	A	8	GLY	0	-0.020	-0.012	9.618	0.343	0.343	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.897	-0.908	6.948	-60.237	-60.237	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.030	-0.041	6.934	8.896	8.896	0.000	0.000	0.000	0.000
10	A	12	TRP	0	0.045	-0.004	8.767	-2.428	-2.428	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.823	0.901	9.479	40.667	40.667	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.018	-0.025	6.572	-2.558	-2.558	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.810	-0.887	9.059	-37.874	-37.874	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.021	-0.017	7.386	1.490	1.490	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.016	-0.001	8.819	2.039	2.039	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.034	-0.019	12.102	2.343	2.343	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.030	-0.003	10.734	1.380	1.380	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.031	-0.008	12.880	1.772	1.772	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.888	-0.941	13.130	-41.284	-41.284	0.000	0.000	0.000	0.000
22	A	24	CYS	0	-0.070	-0.023	11.289	-1.163	-1.163	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.039	0.028	12.932	2.472	2.472	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.001	-0.005	12.376	-3.814	-3.814	0.000	0.000	0.000	0.000
25	A	27	MET	0	0.004	0.005	13.577	1.563	1.563	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.002	-0.005	15.286	-1.478	-1.478	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.039	0.023	16.426	1.534	1.534	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.035	-0.016	19.553	0.273	0.273	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.064	0.035	23.204	0.544	0.544	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.024	-0.028	24.973	0.779	0.779	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.009	0.012	27.046	-0.621	-0.621	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.788	-0.902	29.137	-17.944	-17.944	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.022	-0.014	31.646	-0.440	-0.440	0.000	0.000	0.000	0.000
34	A	36	HIS	1	0.834	0.906	29.811	20.080	20.080	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.049	0.041	33.219	-0.137	-0.137	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.067	-0.048	35.509	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	39	HIS	0	-0.006	0.001	32.645	0.336	0.336	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.011	0.027	29.193	-0.855	-0.855	0.000	0.000	0.000	0.000
39	A	41	CYS	0	-0.052	-0.001	25.518	0.370	0.370	0.000	0.000	0.000	0.000
40	A	42	MET	0	0.045	0.011	29.037	0.268	0.268	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.047	0.023	23.112	0.604	0.604	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.081	0.042	24.148	-1.303	-1.303	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.756	-0.879	24.032	-22.503	-22.503	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.052	-0.021	20.354	-0.694	-0.694	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.023	0.002	19.744	-1.825	-1.825	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.011	0.011	19.180	-1.839	-1.839	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.019	0.018	19.623	-1.277	-1.277	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.009	-0.021	15.021	-2.044	-2.044	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.047	-0.012	15.084	-2.975	-2.975	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.023	0.022	15.268	-1.733	-1.733	0.000	0.000	0.000	0.000
51	A	53	CYS	0	-0.005	-0.015	14.360	-1.372	-1.372	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.861	0.924	8.388	53.770	53.770	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.958	0.972	10.492	33.464	33.464	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.006	0.012	12.504	-0.363	-0.363	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.012	-0.005	9.364	-0.835	-0.835	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.915	-0.957	7.023	-61.116	-61.116	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.766	0.857	8.785	33.968	33.968	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.037	-0.017	11.353	1.836	1.836	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.011	0.027	8.013	0.108	0.108	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.001	0.021	9.051	-0.356	-0.356	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.056	-0.038	6.232	-8.114	-8.114	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.009	-0.008	9.642	4.574	4.574	0.000	0.000	0.000	0.000
63	A	65	MET	0	0.013	0.007	11.475	-3.043	-3.043	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.005	-0.019	13.794	0.153	0.153	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.038	0.034	15.887	1.204	1.204	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.015	-0.011	18.766	0.695	0.695	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.020	-0.030	20.213	0.785	0.785	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.035	-0.006	24.075	0.419	0.419	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.097	0.053	27.445	-0.402	-0.402	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.047	-0.025	29.396	0.668	0.668	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.859	0.908	32.909	15.852	15.852	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.011	0.005	35.586	0.306	0.306	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.030	-0.047	36.643	0.937	0.937	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.056	-0.055	39.212	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.817	0.889	41.319	13.894	13.894	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.040	-0.035	35.831	0.096	0.096	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.094	0.056	35.355	-0.439	-0.439	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.005	0.016	36.149	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.028	0.015	38.556	0.589	0.589	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.026	-0.009	37.017	-0.530	-0.530	0.000	0.000	0.000	0.000
81	A	83	HIS	0	0.023	0.012	39.530	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.016	0.011	38.634	0.208	0.208	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.005	-0.012	38.725	-0.278	-0.278	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.005	0.005	34.981	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.003	0.002	33.555	-0.729	-0.729	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.084	-0.025	31.562	0.532	0.532	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.025	-0.035	31.619	-0.789	-0.789	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.023	-0.008	28.469	0.387	0.387	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.808	-0.906	33.046	-15.761	-15.761	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.004	-0.013	33.663	-0.508	-0.508	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.030	0.009	33.302	-0.441	-0.441	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.016	0.011	30.570	-0.161	-0.161	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.012	0.017	27.237	-0.643	-0.643	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.012	-0.016	28.455	-0.533	-0.533	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.037	0.017	29.252	-0.473	-0.473	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.030	-0.028	24.400	-0.607	-0.607	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.021	-0.015	24.557	-1.046	-1.046	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.046	-0.028	24.916	-0.628	-0.628	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.844	-0.919	25.730	-21.610	-21.610	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.021	-0.009	19.658	-0.835	-0.835	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.006	0.004	21.315	-1.134	-1.134	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.774	0.863	23.012	20.729	20.729	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.801	-0.866	20.487	-26.819	-26.819	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.005	-0.015	16.337	-0.929	-0.929	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.015	0.010	19.331	-0.856	-0.856	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.766	0.848	20.577	27.106	27.106	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.058	-0.021	16.379	-1.634	-1.634	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.007	0.017	17.264	-1.361	-1.361	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.004	0.011	16.123	-0.423	-0.423	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.834	0.892	17.639	28.451	28.451	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.850	0.933	16.574	34.135	34.135	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.011	0.006	17.226	-1.939	-1.939	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.023	0.006	17.447	1.516	1.516	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.014	-0.010	18.789	-1.010	-1.010	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.015	0.007	18.204	0.912	0.912	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.003	-0.029	21.436	-0.643	-0.643	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.002	-0.015	24.617	-0.301	-0.301	0.000	0.000	0.000	0.000
118	A	120	HIS	1	0.850	0.942	25.351	20.035	20.035	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.066	0.039	28.832	0.065	0.065	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.768	-0.877	31.682	-17.961	-17.961	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.025	-0.013	27.144	0.986	0.986	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.000	0.002	29.833	-0.240	-0.240	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.025	0.004	30.906	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.002	0.010	31.606	0.178	0.178	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.036	0.021	25.860	-0.250	-0.250	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.001	0.003	28.851	-0.284	-0.284	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.891	-0.941	30.927	-17.273	-17.273	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.005	-0.005	29.049	0.055	0.055	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.005	-0.013	26.134	-0.467	-0.467	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.875	-0.921	28.621	-17.846	-17.846	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.018	-0.014	31.827	0.150	0.150	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.038	0.023	27.072	0.122	0.122	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.004	-0.004	26.770	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.794	0.903	30.000	17.391	17.391	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.817	-0.891	30.171	-19.609	-19.609	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.024	-0.011	25.590	0.104	0.104	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.962	0.990	29.862	18.341	18.341	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.046	-0.025	32.826	0.460	0.460	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.031	-0.006	30.165	0.349	0.349	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.025	-0.010	31.019	-0.307	-0.307	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.058	-0.017	25.705	-0.275	-0.275	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.014	-0.036	28.748	0.508	0.508	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.845	-0.908	24.055	-24.383	-24.383	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.029	-0.007	20.650	-1.032	-1.032	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.819	0.893	22.905	25.831	25.831	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.006	-0.013	22.134	-1.260	-1.260	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.020	0.020	21.449	0.956	0.956	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.023	-0.018	22.633	-0.779	-0.779	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.011	0.004	21.348	0.670	0.670	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.050	0.035	24.607	-0.688	-0.688	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.005	-0.015	22.468	0.173	0.173	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.053	0.022	24.319	-0.467	-0.467	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.902	-0.946	27.413	-19.972	-19.972	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.034	-0.031	24.267	0.245	0.245	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.046	-0.016	26.381	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.963	0.968	28.556	20.685	20.685	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.836	-0.911	30.634	-18.477	-18.477	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.014	-0.006	32.272	0.031	0.031	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.004	0.010	33.506	0.319	0.319	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.017	-0.002	28.552	0.086	0.086	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.004	0.002	31.690	0.072	0.072	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.019	-0.007	33.985	0.121	0.121	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.037	-0.016	32.171	0.258	0.258	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.073	-0.032	29.903	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.045	-0.064	33.357	0.098	0.098	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.001	0.005	37.566	0.260	0.260	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.985	-0.994	40.045	-13.883	-13.883	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.028	-0.004	41.004	0.326	0.326	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.023	-0.023	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.022	-0.019	38.769	0.327	0.327	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.020	0.026	37.680	0.286	0.286	0.000	0.000	0.000	0.000
172	A	174	TRP	0	-0.034	-0.027	30.961	-0.176	-0.176	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.912	-0.943	34.045	-16.533	-16.533	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.041	0.000	36.686	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.812	-0.864	32.091	-18.205	-18.205	0.000	0.000	0.000	0.000
176	A	178	HIS	0	-0.029	0.003	32.621	-0.777	-0.777	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.028	-0.016	32.130	0.560	0.560	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.060	0.042	33.154	0.213	0.213	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.030	0.008	32.438	-0.574	-0.574	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.001	0.010	26.256	-0.743	-0.743	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.780	-0.897	27.388	-21.477	-21.477	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.012	-0.015	27.060	-0.786	-0.786	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.014	-0.025	28.038	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.005	0.002	21.958	-0.749	-0.749	0.000	0.000	0.000	0.000
185	A	187	MET	0	-0.022	-0.002	23.019	-1.571	-1.571	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.027	-0.011	24.020	-0.471	-0.471	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.046	-0.018	21.804	0.141	0.141	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.081	-0.034	17.531	-1.255	-1.255	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.030	-0.032	17.020	-1.925	-1.925	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.030	0.021	21.729	0.934	0.934	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.903	-0.949	23.550	-23.244	-23.244	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.099	-0.054	22.811	0.455	0.455	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.031	-0.027	26.552	0.395	0.395	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.834	-0.896	29.204	-17.172	-17.172	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.017	-0.009	32.248	0.350	0.350	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.906	-0.938	34.199	-15.866	-15.866	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.775	0.875	35.585	16.957	16.957	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.034	-0.017	35.699	0.109	0.109	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.032	-0.010	38.225	0.415	0.415	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.827	-0.898	41.358	-14.698	-14.698	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.047	-0.002	41.045	0.156	0.156	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.009	-0.010	43.141	-0.241	-0.241	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.015	0.022	41.828	-0.154	-0.154	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.010	0.007	42.338	0.386	0.386	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.027	-0.014	44.064	0.026	0.026	0.000	0.000	0.000	0.000
206	A	208	PHE	0	0.035	0.010	42.591	0.141	0.141	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.010	0.010	47.850	0.085	0.085	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.003	-0.011	48.516	-0.254	-0.254	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.046	-0.025	48.959	0.054	0.054	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.825	-0.901	44.616	-14.297	-14.297	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.042	-0.030	47.605	0.336	0.336	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.013	0.019	43.572	-0.215	-0.215	0.000	0.000	0.000	0.000
213	A	215	PRO	0	-0.014	-0.030	47.865	0.227	0.227	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.019	0.030	43.621	0.160	0.160	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.781	-0.874	46.756	-12.185	-12.185	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.011	-0.018	46.355	-0.154	-0.154	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.014	0.000	47.054	-0.141	-0.141	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.800	0.887	47.898	12.318	12.318	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.008	0.005	41.507	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.005	0.013	42.612	0.272	0.272	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.025	0.001	42.991	-0.270	-0.270	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.010	-0.008	39.708	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.004	0.006	38.986	-0.373	-0.373	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.016	-0.015	35.880	-0.318	-0.318	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.056	-0.017	37.594	0.573	0.573	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.023	-0.032	37.362	0.284	0.284	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.009	-0.016	37.881	-0.460	-0.460	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.048	0.018	33.711	-0.135	-0.135	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.879	0.946	34.885	14.089	14.089	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.010	-0.001	36.385	-0.140	-0.140	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.027	0.025	30.991	-0.262	-0.262	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.015	-0.019	30.210	0.122	0.122	0.000	0.000	0.000	0.000
233	A	235	ARG	1	1.040	1.013	23.709	22.038	22.038	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.956	-0.966	25.498	-20.818	-20.818	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.883	0.935	26.814	17.515	17.515	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.036	0.024	25.019	-0.173	-0.173	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.914	-0.973	20.536	-28.917	-28.917	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.039	-0.005	22.643	-0.673	-0.673	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.002	0.001	24.251	-0.218	-0.218	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.005	0.002	17.734	-0.743	-0.743	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.797	-0.861	18.816	-32.487	-32.487	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.008	-0.004	20.815	-0.478	-0.478	0.000	0.000	0.000	0.000
243	A	245	CYS	0	-0.054	-0.024	21.320	0.193	0.193	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.029	-0.026	15.555	-0.722	-0.722	0.000	0.000	0.000	0.000
245	A	247	GLN	0	-0.049	-0.042	18.038	-2.182	-2.182	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.028	0.014	19.806	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.019	-0.013	18.624	0.188	0.188	0.000	0.000	0.000	0.000
248	A	250	ALA	0	0.007	0.000	16.451	-0.545	-0.545	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.843	-0.896	17.957	-29.661	-29.661	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.005	0.001	20.993	0.486	0.486	0.000	0.000	0.000	0.000
251	A	253	ILE	0	-0.027	-0.019	16.429	0.176	0.176	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.838	0.906	15.044	34.908	34.908	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.933	-0.949	19.519	-23.443	-23.443	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.897	-0.936	22.016	-23.244	-23.244	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.094	-0.061	17.944	0.538	0.538	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.042	0.041	18.054	-1.916	-1.916	0.000	0.000	0.000	0.000
257	A	259	PRO	-1	-0.922	-0.949	15.383	-31.564	-31.564	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)