FMO DATABASE

FMODB ID: YR5L2

Calculation Name: 4XGN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | glycerol | 1,2-ethanediol

Ligand 3-letter code: NAD | GOL | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XGN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T0K5

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2984468.397469
FMO2-HF: Nuclear repulsion	2890488.962268
FMO2-HF: Total energy	-93979.435201
FMO2-MP2: Total energy	-94248.458005

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:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-43.423	-38.329	0.533	-2.463	-3.165	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.919

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	0	HIS	1	0.893	0.945	3.343	49.929	51.984	-0.005	-0.956	-1.095	-0.002
4	A	1	MET	0	0.053	0.050	3.446	-12.485	-11.668	0.006	-0.484	-0.339	-0.004
136	A	133	PRO	0	-0.033	-0.044	2.617	-4.130	-3.457	0.421	-0.368	-0.726	-0.004
137	A	134	THR	0	-0.102	-0.061	2.711	-12.145	-10.652	0.112	-0.649	-0.957	-0.006
138	A	135	GLY	0	0.008	0.013	4.922	5.072	5.128	-0.001	-0.006	-0.048	0.000
5	A	2	GLU	-1	-0.877	-0.917	5.805	-35.746	-35.746	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.014	-0.015	7.352	2.720	2.720	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.918	0.953	10.684	23.724	23.724	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.876	-0.945	11.416	-22.355	-22.355	0.000	0.000	0.000	0.000
9	A	6	ASN	0	-0.019	0.004	9.777	1.753	1.753	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.002	0.016	13.672	0.835	0.835	0.000	0.000	0.000	0.000
11	A	8	PHE	0	-0.004	-0.006	12.108	-0.772	-0.772	0.000	0.000	0.000	0.000
12	A	9	LEU	0	0.002	0.015	17.930	0.842	0.842	0.000	0.000	0.000	0.000
13	A	10	ILE	0	-0.030	-0.010	20.683	-0.234	-0.234	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.036	0.007	23.328	0.654	0.654	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.028	0.005	26.649	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	13	GLY	0	-0.024	-0.009	26.573	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.016	0.011	27.301	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.016	-0.016	30.033	0.302	0.302	0.000	0.000	0.000	0.000
19	A	16	GLY	0	0.044	0.012	29.412	-0.322	-0.322	0.000	0.000	0.000	0.000
20	A	17	LEU	0	0.010	0.009	26.158	-0.257	-0.257	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.067	0.048	24.988	-0.636	-0.636	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.032	0.014	24.767	-0.514	-0.514	0.000	0.000	0.000	0.000
23	A	20	GLY	0	-0.016	-0.017	25.428	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.011	-0.042	19.852	-0.668	-0.668	0.000	0.000	0.000	0.000
25	A	22	ALA	0	0.008	0.003	20.627	-0.791	-0.791	0.000	0.000	0.000	0.000
26	A	23	ARG	1	0.833	0.900	21.493	10.880	10.880	0.000	0.000	0.000	0.000
27	A	24	LEU	0	0.003	0.008	17.429	-0.452	-0.452	0.000	0.000	0.000	0.000
28	A	25	LEU	0	-0.021	-0.021	15.318	-1.024	-1.024	0.000	0.000	0.000	0.000
29	A	26	THR	0	0.018	0.002	16.909	-0.898	-0.898	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.950	-0.964	18.714	-14.972	-14.972	0.000	0.000	0.000	0.000
31	A	28	ALA	0	-0.079	-0.039	13.673	-0.681	-0.681	0.000	0.000	0.000	0.000
32	A	29	GLY	0	-0.011	-0.013	13.910	-1.644	-1.644	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.003	0.010	15.162	-0.640	-0.640	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.807	0.894	15.825	19.783	19.783	0.000	0.000	0.000	0.000
35	A	32	VAL	0	0.021	0.010	18.800	-0.237	-0.237	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.009	0.006	21.176	0.528	0.528	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.039	-0.013	23.671	-0.255	-0.255	0.000	0.000	0.000	0.000
38	A	35	ALA	0	0.029	0.013	26.411	0.405	0.405	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.791	-0.911	28.380	-10.154	-10.154	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.006	0.005	31.627	0.205	0.205	0.000	0.000	0.000	0.000
41	A	38	ASN	0	-0.054	-0.033	34.530	0.341	0.341	0.000	0.000	0.000	0.000
42	A	39	GLN	0	0.045	0.014	34.475	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.882	-0.931	35.333	-8.317	-8.317	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.021	-0.023	34.282	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	42	GLY	0	0.031	0.003	31.085	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.820	-0.899	30.598	-10.176	-10.176	0.000	0.000	0.000	0.000
47	A	44	ALA	0	-0.038	-0.012	31.978	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.001	0.002	27.604	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.001	-0.002	27.173	-0.438	-0.438	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.821	0.887	27.437	9.078	9.078	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.859	-0.888	28.792	-10.922	-10.922	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.050	-0.029	23.813	-0.232	-0.232	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.014	0.008	23.702	-0.597	-0.597	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.014	0.005	23.785	-0.462	-0.462	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.039	-0.028	24.626	0.532	0.532	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.013	0.016	26.596	-0.259	-0.259	0.000	0.000	0.000	0.000
57	A	54	VAL	0	-0.026	-0.019	28.088	0.112	0.112	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.928	0.971	30.577	8.700	8.700	0.000	0.000	0.000	0.000
59	A	56	CYS	0	-0.072	-0.052	30.533	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.941	-0.973	32.640	-8.836	-8.836	0.000	0.000	0.000	0.000
61	A	58	VAL	0	0.047	0.007	29.691	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.015	0.006	31.985	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.804	0.900	34.604	8.815	8.815	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.821	-0.875	32.641	-9.898	-9.898	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.814	-0.922	32.227	-9.022	-9.022	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.779	-0.866	32.697	-9.263	-9.263	0.000	0.000	0.000	0.000
67	A	64	ALA	0	0.060	0.021	28.713	-0.329	-0.329	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.022	-0.009	27.842	-0.343	-0.343	0.000	0.000	0.000	0.000
69	A	66	ALA	0	-0.001	0.004	28.313	-0.346	-0.346	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.001	-0.001	26.734	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.013	0.000	22.700	-0.552	-0.552	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.006	0.011	23.791	-0.530	-0.530	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.006	-0.007	25.518	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.018	-0.016	20.766	-0.314	-0.314	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.006	-0.026	20.219	-0.360	-0.360	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.910	0.968	21.609	10.958	10.958	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.035	-0.005	20.629	0.089	0.089	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.022	0.006	18.083	-0.466	-0.466	0.000	0.000	0.000	0.000
79	A	76	THR	0	-0.016	-0.011	13.371	0.211	0.211	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.002	0.015	15.067	-0.855	-0.855	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.822	0.899	10.720	26.805	26.805	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.015	0.008	13.674	-0.808	-0.808	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.030	-0.003	15.868	0.904	0.904	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.018	-0.001	18.890	-0.508	-0.508	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.010	-0.004	21.257	0.778	0.778	0.000	0.000	0.000	0.000
86	A	83	CYS	0	-0.039	0.001	24.846	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	84	ALA	0	-0.011	0.008	26.975	0.452	0.452	0.000	0.000	0.000	0.000
88	A	85	GLY	0	-0.008	-0.018	30.096	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.047	-0.015	33.136	0.135	0.135	0.000	0.000	0.000	0.000
90	A	87	ALA	0	0.052	0.006	36.556	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	88	PRO	0	-0.010	0.015	38.344	0.153	0.153	0.000	0.000	0.000	0.000
92	A	89	ALA	0	0.008	-0.002	41.866	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.000	-0.003	44.374	0.189	0.189	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.936	0.970	46.712	6.219	6.219	0.000	0.000	0.000	0.000
95	A	92	THR	0	0.019	0.001	48.011	0.015	0.015	0.000	0.000	0.000	0.000
96	A	93	VAL	0	0.016	0.015	49.619	0.061	0.061	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.017	-0.003	53.159	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.809	0.882	54.094	5.597	5.597	0.000	0.000	0.000	0.000
99	A	96	ASP	-1	-0.803	-0.899	56.643	-5.513	-5.513	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.035	0.037	56.805	0.064	0.064	0.000	0.000	0.000	0.000
101	A	98	PRO	0	-0.005	-0.008	52.620	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	99	HIS	0	-0.006	-0.011	45.072	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.010	0.002	48.849	0.001	0.001	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.044	0.024	46.686	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.896	-0.956	45.312	-7.321	-7.321	0.000	0.000	0.000	0.000
106	A	103	LEU	0	0.083	0.046	44.054	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	104	PHE	0	0.002	0.008	41.840	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.039	0.017	41.334	-0.239	-0.239	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.971	1.008	40.373	7.610	7.610	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.021	-0.028	37.914	-0.253	-0.253	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.002	-0.006	36.653	-0.329	-0.329	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.028	-0.027	35.658	-0.285	-0.285	0.000	0.000	0.000	0.000
113	A	110	VAL	0	-0.010	-0.002	33.715	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	111	ASN	0	-0.034	-0.019	32.416	-0.425	-0.425	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.021	0.009	31.113	-0.382	-0.382	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.005	0.001	31.237	-0.321	-0.321	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.039	0.018	31.857	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	115	THR	0	-0.019	-0.021	26.497	-0.411	-0.411	0.000	0.000	0.000	0.000
119	A	116	PHE	0	0.023	-0.002	27.079	-0.462	-0.462	0.000	0.000	0.000	0.000
120	A	117	ASN	0	-0.064	-0.036	27.930	-0.304	-0.304	0.000	0.000	0.000	0.000
121	A	118	MET	0	0.009	0.009	25.710	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	119	ILE	0	-0.010	-0.004	22.913	-0.528	-0.528	0.000	0.000	0.000	0.000
123	A	120	ARG	1	0.774	0.862	23.511	9.846	9.846	0.000	0.000	0.000	0.000
124	A	121	VAL	0	0.012	0.009	25.143	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.035	0.015	20.847	-0.312	-0.312	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.002	-0.002	20.095	-0.757	-0.757	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.026	-0.010	20.667	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.000	0.005	21.270	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	126	MET	0	-0.033	-0.010	16.432	-0.642	-0.642	0.000	0.000	0.000	0.000
130	A	127	ALA	0	-0.039	-0.026	16.742	-1.123	-1.123	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.025	-0.006	18.785	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	129	ASN	0	-0.065	-0.034	13.955	0.746	0.746	0.000	0.000	0.000	0.000
133	A	130	GLU	-1	-0.874	-0.940	12.943	-20.682	-20.682	0.000	0.000	0.000	0.000
134	A	131	PRO	0	-0.033	-0.019	9.958	-1.090	-1.090	0.000	0.000	0.000	0.000
135	A	132	ALA	0	0.019	0.018	6.124	-1.131	-1.131	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.771	-0.852	7.273	-36.817	-36.817	0.000	0.000	0.000	0.000
140	A	137	ARG	1	0.878	0.950	9.733	18.758	18.758	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.034	0.015	12.365	0.203	0.203	0.000	0.000	0.000	0.000
142	A	139	VAL	0	-0.040	-0.020	11.671	-0.321	-0.321	0.000	0.000	0.000	0.000
143	A	140	ILE	0	0.016	0.004	14.512	0.759	0.759	0.000	0.000	0.000	0.000
144	A	141	VAL	0	0.030	0.015	17.230	0.037	0.037	0.000	0.000	0.000	0.000
145	A	142	SER	0	0.038	0.020	19.827	0.737	0.737	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.008	-0.008	23.653	-0.307	-0.307	0.000	0.000	0.000	0.000
147	A	144	ALA	0	0.041	0.018	26.443	0.488	0.488	0.000	0.000	0.000	0.000
148	A	145	SER	0	0.011	-0.012	29.028	0.233	0.233	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.039	0.030	31.267	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.012	0.009	32.909	0.166	0.166	0.000	0.000	0.000	0.000
151	A	148	ALA	0	-0.052	-0.022	31.957	0.208	0.208	0.000	0.000	0.000	0.000
152	A	149	PHE	0	-0.055	-0.036	29.341	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	150	ASP	-1	-0.742	-0.835	35.506	-9.023	-9.023	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.001	-0.005	37.870	0.079	0.079	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.018	-0.006	39.633	0.064	0.064	0.000	0.000	0.000	0.000
156	A	153	ILE	0	-0.019	-0.021	42.505	0.071	0.071	0.000	0.000	0.000	0.000
157	A	154	GLY	0	-0.041	-0.020	45.573	0.011	0.011	0.000	0.000	0.000	0.000
158	A	155	GLN	0	0.060	0.026	38.659	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.008	0.011	40.740	-0.190	-0.190	0.000	0.000	0.000	0.000
160	A	157	ALA	0	0.045	0.020	41.170	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	158	TYR	0	0.000	0.009	33.829	-0.282	-0.282	0.000	0.000	0.000	0.000
162	A	159	ALA	0	0.069	0.040	36.281	-0.293	-0.293	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.007	0.011	36.059	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	161	SER	0	-0.048	-0.027	35.255	-0.287	-0.287	0.000	0.000	0.000	0.000
165	A	162	LYS	1	0.884	0.936	30.126	10.151	10.151	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.038	0.015	31.194	-0.408	-0.408	0.000	0.000	0.000	0.000
167	A	164	GLY	0	-0.003	0.007	32.002	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	165	VAL	0	-0.026	-0.018	27.134	-0.282	-0.282	0.000	0.000	0.000	0.000
169	A	166	ALA	0	0.013	0.009	27.410	-0.453	-0.453	0.000	0.000	0.000	0.000
170	A	167	GLY	0	0.002	0.014	27.378	-0.418	-0.418	0.000	0.000	0.000	0.000
171	A	168	MET	0	-0.029	-0.018	26.977	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	169	THR	0	0.004	0.004	22.162	-0.383	-0.383	0.000	0.000	0.000	0.000
173	A	170	LEU	0	0.047	0.030	23.178	-0.509	-0.509	0.000	0.000	0.000	0.000
174	A	171	PRO	0	-0.047	-0.020	24.144	-0.328	-0.328	0.000	0.000	0.000	0.000
175	A	172	ILE	0	0.054	0.022	22.448	-0.182	-0.182	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.030	0.027	19.906	-0.482	-0.482	0.000	0.000	0.000	0.000
177	A	174	ARG	1	0.911	0.950	20.166	11.901	11.901	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.849	-0.900	22.417	-12.680	-12.680	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.018	-0.011	19.272	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	177	SER	0	-0.018	-0.018	17.655	-1.032	-1.032	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.849	0.922	17.248	12.449	12.449	0.000	0.000	0.000	0.000
182	A	179	ASN	0	-0.018	-0.016	18.162	0.330	0.330	0.000	0.000	0.000	0.000
183	A	180	ALA	0	0.013	0.021	12.812	-0.750	-0.750	0.000	0.000	0.000	0.000
184	A	181	ILE	0	-0.021	-0.001	13.321	-1.635	-1.635	0.000	0.000	0.000	0.000
185	A	182	ARG	1	0.737	0.869	9.546	29.095	29.095	0.000	0.000	0.000	0.000
186	A	183	VAL	0	0.000	-0.007	15.258	0.300	0.300	0.000	0.000	0.000	0.000
187	A	184	MET	0	-0.005	0.020	16.808	0.010	0.010	0.000	0.000	0.000	0.000
188	A	185	THR	0	-0.021	-0.025	19.755	0.309	0.309	0.000	0.000	0.000	0.000
189	A	186	ILE	0	0.016	0.021	20.382	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	187	ALA	0	0.005	-0.010	23.928	0.473	0.473	0.000	0.000	0.000	0.000
191	A	188	PRO	0	-0.013	-0.006	26.857	0.085	0.085	0.000	0.000	0.000	0.000
192	A	189	GLY	0	0.014	0.004	28.836	0.330	0.330	0.000	0.000	0.000	0.000
193	A	190	ILE	0	0.011	0.009	32.052	0.136	0.136	0.000	0.000	0.000	0.000
194	A	191	PHE	0	-0.032	-0.015	27.174	-0.189	-0.189	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.899	-0.943	32.375	-9.089	-9.089	0.000	0.000	0.000	0.000
196	A	193	THR	0	-0.045	-0.030	31.123	-0.310	-0.310	0.000	0.000	0.000	0.000
197	A	194	PRO	0	0.030	0.001	33.774	0.218	0.218	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.036	0.000	33.882	0.171	0.171	0.000	0.000	0.000	0.000
199	A	196	LEU	0	0.010	0.009	36.389	0.157	0.157	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.003	0.004	39.021	0.222	0.222	0.000	0.000	0.000	0.000
201	A	198	GLY	0	0.002	-0.002	41.412	0.045	0.045	0.000	0.000	0.000	0.000
202	A	199	MET	0	-0.041	-0.002	40.836	0.139	0.139	0.000	0.000	0.000	0.000
203	A	200	PRO	0	-0.001	0.005	43.775	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	201	GLN	0	0.004	-0.022	40.665	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	202	GLU	-1	-0.884	-0.933	44.320	-6.749	-6.749	0.000	0.000	0.000	0.000
206	A	203	VAL	0	-0.046	-0.032	44.165	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.036	-0.033	39.489	-0.328	-0.328	0.000	0.000	0.000	0.000
208	A	205	ASP	-1	-0.832	-0.903	40.633	-7.898	-7.898	0.000	0.000	0.000	0.000
209	A	206	ALA	0	-0.018	-0.009	42.060	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.030	-0.018	39.487	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	208	GLY	0	0.020	-0.001	37.915	-0.192	-0.192	0.000	0.000	0.000	0.000
212	A	209	ALA	0	-0.024	-0.015	38.528	-0.166	-0.166	0.000	0.000	0.000	0.000
213	A	210	MET	0	-0.035	-0.007	40.617	0.134	0.134	0.000	0.000	0.000	0.000
214	A	211	VAL	0	-0.080	-0.025	33.911	-0.098	-0.098	0.000	0.000	0.000	0.000
215	A	212	PRO	0	-0.050	-0.019	35.734	0.046	0.046	0.000	0.000	0.000	0.000
216	A	213	PHE	0	0.004	0.011	31.531	0.106	0.106	0.000	0.000	0.000	0.000
217	A	214	PRO	0	-0.066	-0.029	30.943	-0.366	-0.366	0.000	0.000	0.000	0.000
218	A	215	PRO	0	0.039	0.019	33.963	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	216	ARG	1	0.776	0.845	29.387	10.645	10.645	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.070	0.040	34.442	-0.184	-0.184	0.000	0.000	0.000	0.000
221	A	218	GLY	0	0.007	0.013	30.157	-0.161	-0.161	0.000	0.000	0.000	0.000
222	A	219	LYS	1	0.928	0.936	28.148	11.091	11.091	0.000	0.000	0.000	0.000
223	A	220	PRO	0	0.049	0.005	27.280	-0.508	-0.508	0.000	0.000	0.000	0.000
224	A	221	ALA	0	0.031	0.015	23.894	-0.480	-0.480	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.745	-0.837	22.767	-12.021	-12.021	0.000	0.000	0.000	0.000
226	A	223	TYR	0	0.017	-0.001	23.039	-0.551	-0.551	0.000	0.000	0.000	0.000
227	A	224	ALA	0	0.019	0.020	20.724	-0.669	-0.669	0.000	0.000	0.000	0.000
228	A	225	MET	0	-0.005	-0.002	18.594	-0.828	-0.828	0.000	0.000	0.000	0.000
229	A	226	LEU	0	-0.009	0.008	17.573	-1.131	-1.131	0.000	0.000	0.000	0.000
230	A	227	VAL	0	0.015	0.008	17.155	-0.875	-0.875	0.000	0.000	0.000	0.000
231	A	228	ARG	1	0.848	0.898	11.187	23.301	23.301	0.000	0.000	0.000	0.000
232	A	229	GLN	0	0.006	0.004	13.021	-2.334	-2.334	0.000	0.000	0.000	0.000
233	A	230	ILE	0	0.017	0.004	13.173	-1.414	-1.414	0.000	0.000	0.000	0.000
234	A	231	PHE	0	0.006	-0.001	11.282	-1.135	-1.135	0.000	0.000	0.000	0.000
235	A	232	GLU	-1	-0.826	-0.893	8.621	-32.212	-32.212	0.000	0.000	0.000	0.000
236	A	233	ASN	0	-0.018	-0.016	8.819	-4.425	-4.425	0.000	0.000	0.000	0.000
237	A	234	PRO	0	0.015	-0.007	6.723	2.433	2.433	0.000	0.000	0.000	0.000
238	A	235	MET	0	-0.018	-0.001	9.835	1.337	1.337	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.053	-0.002	12.564	2.181	2.181	0.000	0.000	0.000	0.000
240	A	237	ASN	0	0.045	-0.007	14.921	-0.390	-0.390	0.000	0.000	0.000	0.000
241	A	238	GLY	0	-0.011	-0.010	17.135	0.467	0.467	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.863	-0.927	20.280	-13.067	-13.067	0.000	0.000	0.000	0.000
243	A	240	VAL	0	-0.075	-0.052	21.902	-0.225	-0.225	0.000	0.000	0.000	0.000
244	A	241	ILE	0	0.019	0.014	19.265	0.286	0.286	0.000	0.000	0.000	0.000
245	A	242	ARG	1	0.720	0.825	23.798	10.314	10.314	0.000	0.000	0.000	0.000
246	A	243	LEU	0	-0.018	-0.002	23.706	-0.274	-0.274	0.000	0.000	0.000	0.000
247	A	244	ASP	-1	-0.757	-0.900	26.788	-10.375	-10.375	0.000	0.000	0.000	0.000
248	A	245	GLY	0	0.063	0.044	29.675	0.338	0.338	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.009	-0.008	31.290	0.297	0.297	0.000	0.000	0.000	0.000
250	A	247	ILE	0	0.000	0.004	32.996	0.269	0.269	0.000	0.000	0.000	0.000
251	A	248	ARG	1	0.831	0.910	31.822	9.575	9.575	0.000	0.000	0.000	0.000
252	A	249	MET	0	-0.031	-0.005	36.821	0.138	0.138	0.000	0.000	0.000	0.000
253	A	250	GLN	0	0.048	0.030	39.363	0.223	0.223	0.000	0.000	0.000	0.000
254	A	251	PRO	0	0.003	-0.017	43.149	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	252	LYS	0	0.101	0.057	45.023	-0.738	-0.738	0.000	0.000	0.000	0.000

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