FMO DATABASE

FMODB ID: RLM88

Calculation Name: 2IOC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2'-deoxyadenosine-5'-monophosphate | manganese (ii) ion

Ligand 3-letter code: D5M | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IOC

Chain ID: B

ChEMBL ID:

UniProt ID: Q91XB0

Base Structure: X-ray

Registration Date: 2025-10-05

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2714398.522389
FMO2-HF: Nuclear repulsion	2626710.370987
FMO2-HF: Total energy	-87688.151401
FMO2-MP2: Total energy	-87942.280447

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-173.191	-162.765	18.495	-12.842	-16.079	-0.158

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.695 / q_NPA : 1.841

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	10	HIS	0	-0.029	-0.018	1.877	-39.132	-37.204	6.259	-4.460	-3.728	-0.054
4	A	11	MET	0	-0.030	0.003	2.595	4.997	6.174	1.467	-0.514	-2.130	-0.003
111	A	118	PRO	0	-0.025	-0.020	3.513	0.592	0.884	0.004	-0.051	-0.244	0.000
144	A	151	PHE	0	-0.038	-0.028	2.431	-11.288	-9.102	1.585	-1.107	-2.663	-0.010
213	A	220	ASP	-1	-0.771	-0.862	3.087	-95.992	-95.050	0.031	-0.353	-0.620	-0.003
214	A	221	GLU	-1	-0.918	-0.949	2.210	-94.822	-93.049	3.473	-2.727	-2.519	-0.039
215	A	222	HIS	1	0.819	0.907	4.311	56.473	56.661	-0.001	-0.031	-0.157	0.000
216	A	223	ALA	0	-0.002	0.028	2.718	6.212	6.911	0.223	-0.301	-0.621	-0.001
217	A	224	ARG	1	0.832	0.891	1.936	10.206	11.250	5.455	-3.277	-3.223	-0.048
218	A	225	PRO	0	0.048	0.015	4.176	4.255	4.452	-0.001	-0.021	-0.174	0.000
5	A	12	GLN	0	-0.036	-0.012	5.672	12.145	12.145	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.015	-0.021	9.176	6.147	6.147	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.011	-0.003	8.351	-5.608	-5.608	0.000	0.000	0.000	0.000
8	A	15	ILE	0	0.014	-0.005	11.258	3.407	3.407	0.000	0.000	0.000	0.000
9	A	16	PHE	0	-0.012	-0.014	13.695	-1.797	-1.797	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.035	-0.017	15.721	0.979	0.979	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.895	-0.956	17.443	-27.440	-27.440	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.032	-0.017	19.785	0.366	0.366	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.758	-0.864	22.792	-22.128	-22.128	0.000	0.000	0.000	0.000
14	A	21	ALA	0	-0.010	-0.011	25.698	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	22	THR	0	0.037	0.024	27.711	0.302	0.302	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.051	0.025	29.106	0.870	0.870	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.043	0.042	27.379	-0.911	-0.911	0.000	0.000	0.000	0.000
18	A	25	PRO	0	0.067	0.019	23.980	0.540	0.540	0.000	0.000	0.000	0.000
19	A	26	SER	0	-0.019	-0.001	26.379	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	27	SER	0	-0.042	-0.030	29.678	0.505	0.505	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.843	0.905	27.921	20.899	20.899	0.000	0.000	0.000	0.000
22	A	29	PRO	0	-0.030	0.018	25.733	0.408	0.408	0.000	0.000	0.000	0.000
23	A	30	GLU	-1	-0.726	-0.849	27.061	-20.132	-20.132	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.012	-0.008	23.592	0.330	0.330	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.105	-0.061	26.823	0.851	0.851	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.816	-0.922	26.887	-20.756	-20.756	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.004	0.011	20.928	-0.900	-0.900	0.000	0.000	0.000	0.000
28	A	35	CYS	0	-0.044	0.011	22.485	0.555	0.555	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.019	0.001	17.390	-1.743	-1.743	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.001	0.003	18.366	1.247	1.247	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.010	0.002	15.837	-2.102	-2.102	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.022	-0.006	15.023	2.229	2.229	0.000	0.000	0.000	0.000
33	A	40	HIS	0	0.055	0.031	12.541	-1.441	-1.441	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.843	0.883	7.293	61.474	61.474	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.944	0.975	12.477	35.298	35.298	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.030	-0.014	15.570	1.875	1.875	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.021	0.008	13.006	1.507	1.507	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.853	-0.931	12.852	-41.514	-41.514	0.000	0.000	0.000	0.000
39	A	46	ASN	0	-0.047	-0.023	16.400	0.229	0.229	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.085	-0.039	18.707	1.785	1.785	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.007	-0.012	21.090	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.001	0.005	20.895	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	50	SER	0	0.020	0.010	22.387	1.205	1.205	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.011	-0.002	24.324	-0.669	-0.669	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.011	-0.001	27.574	0.508	0.508	0.000	0.000	0.000	0.000
46	A	53	HIS	0	-0.042	-0.010	26.942	-0.745	-0.745	0.000	0.000	0.000	0.000
47	A	54	PRO	0	0.029	0.021	29.433	0.567	0.567	0.000	0.000	0.000	0.000
48	A	55	PRO	0	-0.035	-0.009	25.415	0.318	0.318	0.000	0.000	0.000	0.000
49	A	56	PRO	0	0.011	-0.015	28.337	0.126	0.126	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.021	0.022	25.483	-0.776	-0.776	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.040	-0.012	21.811	0.462	0.462	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.961	0.986	24.377	21.018	21.018	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.064	0.053	22.494	-0.961	-0.961	0.000	0.000	0.000	0.000
54	A	61	PRO	0	0.001	-0.011	19.212	0.972	0.972	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.910	0.950	22.523	21.943	21.943	0.000	0.000	0.000	0.000
56	A	63	VAL	0	-0.038	-0.017	21.035	0.864	0.864	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.000	0.002	19.667	-1.342	-1.342	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.838	-0.888	19.300	-27.592	-27.592	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.817	0.881	20.474	22.219	22.219	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.016	-0.001	22.128	0.759	0.759	0.000	0.000	0.000	0.000
61	A	68	SER	0	0.002	-0.020	23.397	-0.847	-0.847	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.021	-0.006	25.233	0.744	0.744	0.000	0.000	0.000	0.000
63	A	70	CYS	0	0.020	0.024	27.666	-0.164	-0.164	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.056	-0.034	25.972	0.119	0.119	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.046	0.014	30.359	0.297	0.297	0.000	0.000	0.000	0.000
66	A	73	PRO	0	-0.025	-0.001	31.241	-0.330	-0.330	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.004	-0.035	32.330	0.600	0.600	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.801	0.891	31.217	19.694	19.694	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.029	0.003	34.957	-0.299	-0.299	0.000	0.000	0.000	0.000
70	A	77	CYS	0	-0.030	-0.002	33.994	-0.430	-0.430	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.046	-0.028	33.121	0.506	0.506	0.000	0.000	0.000	0.000
72	A	79	PRO	0	0.031	-0.004	35.579	-0.243	-0.243	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.044	0.032	34.836	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.015	-0.005	31.450	-0.348	-0.348	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.055	-0.037	32.759	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.936	-0.971	35.566	-16.103	-16.103	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.077	-0.035	30.122	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	85	THR	0	0.006	-0.015	29.950	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.014	0.016	32.633	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.010	0.020	30.613	0.357	0.357	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.027	-0.002	34.852	0.178	0.178	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.795	0.888	36.151	16.199	16.199	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.032	0.017	37.039	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.844	-0.900	38.416	-14.972	-14.972	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.014	-0.016	33.137	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.814	-0.902	36.778	-16.054	-16.054	0.000	0.000	0.000	0.000
87	A	94	VAL	0	-0.030	0.000	39.091	0.169	0.169	0.000	0.000	0.000	0.000
88	A	95	GLN	0	-0.060	-0.035	38.382	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	96	GLY	0	-0.003	0.003	38.457	-0.361	-0.361	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.814	0.911	33.383	17.489	17.489	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.004	0.003	32.735	0.318	0.318	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.881	0.947	31.026	18.803	18.803	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.050	0.020	21.745	-0.370	-0.370	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.840	-0.923	27.628	-20.816	-20.816	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.734	-0.882	25.995	-23.398	-23.398	0.000	0.000	0.000	0.000
96	A	103	ASN	0	-0.073	-0.025	25.995	-0.656	-0.656	0.000	0.000	0.000	0.000
97	A	104	LEU	0	0.054	0.024	24.225	-0.666	-0.666	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.027	0.017	22.049	-1.224	-1.224	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.017	-0.016	21.416	-1.413	-1.413	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.012	0.001	22.572	-0.790	-0.790	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.011	-0.004	19.288	-0.926	-0.926	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.931	0.978	16.481	30.801	30.801	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.033	-0.016	18.184	-1.210	-1.210	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.005	-0.002	17.888	-0.553	-0.553	0.000	0.000	0.000	0.000
105	A	112	LEU	0	0.015	-0.004	13.634	-1.170	-1.170	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.025	-0.027	14.642	-2.223	-2.223	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.926	0.983	16.346	27.977	27.977	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.069	-0.039	13.401	-0.550	-0.550	0.000	0.000	0.000	0.000
109	A	116	PRO	0	-0.016	-0.006	12.398	-1.922	-1.922	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.027	0.031	8.349	-6.656	-6.656	0.000	0.000	0.000	0.000
112	A	119	CYS	0	0.018	0.017	6.184	1.145	1.145	0.000	0.000	0.000	0.000
113	A	120	CYS	0	-0.046	-0.025	6.373	-6.808	-6.808	0.000	0.000	0.000	0.000
114	A	121	LEU	0	0.030	0.027	8.435	4.302	4.302	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.015	-0.016	9.919	-4.150	-4.150	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.105	0.057	12.209	2.474	2.474	0.000	0.000	0.000	0.000
117	A	124	HIS	0	0.024	0.013	15.028	-2.326	-2.326	0.000	0.000	0.000	0.000
118	A	125	ASN	0	-0.019	-0.022	17.004	1.667	1.667	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.062	0.043	15.072	0.816	0.816	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.832	-0.913	11.458	-47.122	-47.122	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.837	0.914	14.369	29.192	29.192	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.051	-0.035	18.079	1.396	1.396	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.768	-0.895	16.924	-30.146	-30.146	0.000	0.000	0.000	0.000
124	A	131	PHE	0	0.016	-0.003	11.665	-0.367	-0.367	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.009	0.001	15.597	0.413	0.413	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.014	0.006	17.895	0.955	0.955	0.000	0.000	0.000	0.000
127	A	134	LEU	0	0.031	0.010	16.438	0.698	0.698	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.030	-0.020	14.456	1.195	1.195	0.000	0.000	0.000	0.000
129	A	136	THR	0	-0.035	-0.033	18.483	0.354	0.354	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.818	-0.904	22.109	-22.123	-22.123	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.045	-0.028	17.849	0.551	0.551	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.025	-0.011	21.123	0.488	0.488	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.788	0.897	22.546	22.545	22.545	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.056	-0.006	23.368	1.009	1.009	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.045	-0.018	25.700	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	143	THR	0	-0.067	-0.041	23.085	-0.725	-0.725	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.001	-0.008	19.088	-0.619	-0.619	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.043	0.026	15.254	0.203	0.203	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.042	-0.030	16.357	-1.268	-1.268	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.006	-0.002	13.105	-1.664	-1.664	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.851	-0.915	11.534	-42.842	-42.842	0.000	0.000	0.000	0.000
142	A	149	GLY	0	-0.035	-0.016	8.640	-2.820	-2.820	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.080	-0.028	7.815	-3.718	-3.718	0.000	0.000	0.000	0.000
145	A	152	CYS	0	-0.034	0.000	6.739	8.188	8.188	0.000	0.000	0.000	0.000
146	A	153	VAL	0	0.051	0.004	6.972	-6.356	-6.356	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.729	-0.853	8.979	-32.373	-32.373	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.037	-0.007	12.412	-1.559	-1.559	0.000	0.000	0.000	0.000
149	A	156	ILE	0	-0.058	-0.024	14.081	1.488	1.488	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.056	-0.036	12.331	1.335	1.335	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.050	0.031	11.221	0.602	0.602	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.032	-0.001	12.806	1.108	1.108	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.892	0.966	16.436	32.123	32.123	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.012	0.003	13.838	1.525	1.525	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.022	0.006	13.873	1.346	1.346	0.000	0.000	0.000	0.000
156	A	163	GLU	-1	-0.742	-0.830	16.919	-23.444	-23.444	0.000	0.000	0.000	0.000
157	A	164	GLN	0	-0.141	-0.074	17.868	1.707	1.707	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.062	0.052	17.889	0.567	0.567	0.000	0.000	0.000	0.000
159	A	166	SER	0	0.036	0.008	20.032	0.912	0.912	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.043	-0.037	21.999	0.128	0.128	0.000	0.000	0.000	0.000
161	A	168	PRO	0	-0.023	0.004	22.437	0.756	0.756	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.033	-0.008	23.902	0.774	0.774	0.000	0.000	0.000	0.000
163	A	170	GLY	0	0.071	0.046	24.493	0.476	0.476	0.000	0.000	0.000	0.000
164	A	171	ASN	0	-0.066	-0.039	23.545	-0.228	-0.228	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.090	0.052	25.833	0.336	0.336	0.000	0.000	0.000	0.000
166	A	173	SER	0	-0.001	0.001	27.882	-0.779	-0.779	0.000	0.000	0.000	0.000
167	A	174	ARG	1	0.888	0.928	23.376	22.681	22.681	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.877	0.939	24.044	24.431	24.431	0.000	0.000	0.000	0.000
169	A	176	SER	0	0.041	0.026	25.391	-0.848	-0.848	0.000	0.000	0.000	0.000
170	A	177	TYR	0	0.013	-0.017	20.187	0.110	0.110	0.000	0.000	0.000	0.000
171	A	178	SER	0	0.046	0.020	21.787	-1.069	-1.069	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.072	0.036	21.041	0.093	0.093	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.121	0.055	23.022	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.053	-0.006	25.958	0.506	0.506	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.046	-0.013	19.873	0.213	0.213	0.000	0.000	0.000	0.000
176	A	183	TYR	0	0.063	0.029	23.833	-0.185	-0.185	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.013	-0.013	25.032	0.602	0.602	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.724	0.819	23.117	24.260	24.260	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.060	-0.023	20.957	0.205	0.205	0.000	0.000	0.000	0.000
180	A	187	TYR	0	0.004	-0.029	21.833	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.057	-0.019	28.124	0.945	0.945	0.000	0.000	0.000	0.000
182	A	189	GLN	0	-0.003	0.003	30.101	0.587	0.587	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.019	0.007	30.125	-0.494	-0.494	0.000	0.000	0.000	0.000
184	A	191	PRO	0	-0.026	-0.010	27.173	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.028	-0.033	29.073	0.516	0.516	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.870	-0.927	28.936	-19.827	-19.827	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.056	-0.009	27.757	-0.348	-0.348	0.000	0.000	0.000	0.000
188	A	195	HIS	1	0.829	0.908	27.409	21.712	21.712	0.000	0.000	0.000	0.000
189	A	196	THR	0	0.090	0.048	28.021	0.570	0.570	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.063	0.040	23.811	-0.557	-0.557	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.793	-0.912	23.475	-23.563	-23.563	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.030	0.021	24.671	-0.513	-0.513	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.808	-0.895	23.087	-23.508	-23.508	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.012	-0.013	19.343	-1.234	-1.234	0.000	0.000	0.000	0.000
195	A	202	LEU	0	-0.013	-0.009	20.354	-1.251	-1.251	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.009	-0.004	22.577	0.010	0.010	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.039	-0.027	15.939	-0.578	-0.578	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.002	-0.001	17.308	-1.384	-1.384	0.000	0.000	0.000	0.000
199	A	206	SER	0	0.007	-0.001	18.711	-0.429	-0.429	0.000	0.000	0.000	0.000
200	A	207	ILE	0	-0.039	-0.006	18.160	0.226	0.226	0.000	0.000	0.000	0.000
201	A	208	CYS	0	-0.080	-0.030	14.758	-1.593	-1.593	0.000	0.000	0.000	0.000
202	A	209	GLN	0	-0.010	-0.030	15.921	-1.157	-1.157	0.000	0.000	0.000	0.000
203	A	210	TRP	0	0.030	0.032	18.387	0.331	0.331	0.000	0.000	0.000	0.000
204	A	211	LYS	1	0.869	0.919	16.556	27.923	27.923	0.000	0.000	0.000	0.000
205	A	212	PRO	0	0.068	0.053	15.135	-2.489	-2.489	0.000	0.000	0.000	0.000
206	A	213	GLN	0	0.063	0.013	13.169	-3.208	-3.208	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.013	0.004	11.978	-3.048	-3.048	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.004	0.002	11.093	-3.082	-3.082	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.018	-0.004	9.086	-4.525	-4.525	0.000	0.000	0.000	0.000
210	A	217	GLN	0	-0.008	-0.003	7.238	-7.295	-7.295	0.000	0.000	0.000	0.000
211	A	218	TRP	0	0.032	0.011	6.685	-8.109	-8.109	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.000	-0.020	5.591	-5.302	-5.302	0.000	0.000	0.000	0.000
219	A	226	PHE	0	0.085	0.037	6.697	3.687	3.687	0.000	0.000	0.000	0.000
220	A	227	SER	0	0.037	0.019	10.069	2.074	2.074	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.104	-0.064	8.245	1.980	1.980	0.000	0.000	0.000	0.000
222	A	229	VAL	0	-0.055	-0.014	11.067	1.620	1.620	0.000	0.000	0.000	0.000
223	A	230	LYS	1	0.936	0.965	13.285	30.168	30.168	0.000	0.000	0.000	0.000
224	A	231	PRO	0	0.041	0.020	16.817	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	232	MET	0	-0.056	0.005	19.717	0.837	0.837	0.000	0.000	0.000	0.000
226	A	233	TYR	0	-0.124	-0.085	21.685	0.953	0.953	0.000	0.000	0.000	0.000
227	A	234	GLY	-1	-0.749	-0.850	24.095	-22.255	-22.255	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)