FMO DATABASE

FMODB ID: M8GNZ

Calculation Name: 6W3Z-C-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | glycerol | chloride ion

Ligand 3-letter code: NAD | GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6W3Z

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5430225.545618
FMO2-HF: Nuclear repulsion	5290292.831286
FMO2-HF: Total energy	-139932.714333
FMO2-MP2: Total energy	-140335.95751

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
7.25	10.246	0.869	-1.289	-2.573	-0.007

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.027

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	12	HIS	0	-0.001	-0.002	3.840	0.865	2.499	-0.003	-0.638	-0.992	0.000
4	A	13	ILE	0	0.023	0.017	2.170	0.964	2.091	0.873	-0.595	-1.404	-0.007
5	A	14	ALA	0	-0.007	-0.004	4.470	3.673	3.908	-0.001	-0.056	-0.177	0.000
6	A	15	GLU	-1	-0.884	-0.941	6.144	-4.069	-4.069	0.000	0.000	0.000	0.000
7	A	16	MET	0	-0.017	-0.010	7.882	1.153	1.153	0.000	0.000	0.000	0.000
8	A	17	SER	0	-0.066	-0.018	9.224	1.097	1.097	0.000	0.000	0.000	0.000
9	A	18	VAL	0	-0.011	-0.016	10.425	0.638	0.638	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.007	0.003	12.198	0.462	0.462	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.938	0.979	14.093	1.788	1.788	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.973	0.987	15.972	1.466	1.466	0.000	0.000	0.000	0.000
13	A	22	SER	0	0.002	0.003	19.443	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.015	-0.023	22.606	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	24	THR	0	-0.023	-0.013	26.028	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	25	MET	0	-0.001	0.010	28.959	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	26	PRO	0	0.031	0.020	31.228	0.001	0.001	0.000	0.000	0.000	0.000
18	A	27	ALA	0	0.010	0.014	34.991	0.002	0.002	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.902	-0.948	37.415	-0.401	-0.401	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.046	-0.041	34.076	0.011	0.011	0.000	0.000	0.000	0.000
21	A	30	THR	0	-0.033	-0.019	36.123	0.011	0.011	0.000	0.000	0.000	0.000
22	A	31	ILE	0	-0.013	-0.006	33.772	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	32	ILE	0	-0.024	-0.011	32.240	0.025	0.025	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.933	0.964	34.422	0.243	0.243	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.019	0.029	37.048	0.010	0.010	0.000	0.000	0.000	0.000
26	A	35	TYR	0	-0.007	-0.024	39.131	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.810	-0.896	41.708	-0.169	-0.169	0.000	0.000	0.000	0.000
28	A	37	PHE	0	-0.001	-0.014	42.985	0.006	0.006	0.000	0.000	0.000	0.000
29	A	38	ASN	0	-0.079	-0.041	42.708	0.020	0.020	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.988	-0.985	45.156	-0.187	-0.187	0.000	0.000	0.000	0.000
31	A	40	GLY	0	0.006	0.015	48.380	0.005	0.005	0.000	0.000	0.000	0.000
32	A	41	ILE	0	-0.027	-0.016	49.090	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	42	ASN	0	0.020	0.018	50.232	0.008	0.008	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.054	0.002	50.011	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.816	-0.900	50.309	-0.124	-0.124	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.040	0.019	48.847	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.024	-0.004	44.468	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.027	-0.024	45.416	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.867	-0.909	46.750	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	49	GLN	0	-0.009	-0.021	42.683	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	50	TYR	0	-0.010	0.009	41.509	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	51	MET	0	-0.017	-0.004	40.668	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.030	-0.005	38.334	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.005	-0.019	37.181	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.043	0.030	35.046	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	55	PHE	0	-0.002	-0.023	30.338	0.026	0.026	0.000	0.000	0.000	0.000
47	A	56	GLN	0	0.079	0.038	35.989	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.010	0.030	39.131	0.010	0.010	0.000	0.000	0.000	0.000
49	A	58	SER	0	0.022	-0.005	38.241	0.001	0.001	0.000	0.000	0.000	0.000
50	A	59	HIS	0	-0.055	-0.029	37.984	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.002	-0.002	41.916	0.006	0.006	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.073	0.038	43.680	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	GLN	0	-0.007	-0.012	39.516	0.009	0.009	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.020	0.006	45.093	0.002	0.002	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.037	0.017	47.754	0.006	0.006	0.000	0.000	0.000	0.000
56	A	65	GLN	0	0.014	0.001	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.009	0.019	48.083	0.009	0.009	0.000	0.000	0.000	0.000
58	A	67	ILE	0	0.050	0.016	50.686	0.004	0.004	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.027	-0.001	52.864	0.011	0.011	0.000	0.000	0.000	0.000
60	A	69	THR	0	-0.037	-0.004	52.326	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.080	-0.033	52.586	0.006	0.006	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.003	-0.009	56.788	0.004	0.004	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.040	-0.018	57.606	0.004	0.004	0.000	0.000	0.000	0.000
64	A	73	ILE	0	0.025	0.008	56.480	0.004	0.004	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.700	0.823	60.472	0.090	0.090	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.809	-0.901	62.712	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.940	-0.957	60.801	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	77	GLN	0	-0.039	-0.030	65.160	0.003	0.003	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.039	-0.014	65.820	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.846	-0.935	67.515	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.023	-0.006	69.151	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.890	-0.944	71.617	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	82	HIS	1	0.886	0.939	70.872	0.087	0.087	0.000	0.000	0.000	0.000
74	A	83	THR	0	0.019	0.015	72.453	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	LEU	0	-0.032	-0.017	67.167	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	85	PRO	0	-0.044	-0.027	70.512	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.016	-0.007	70.056	0.003	0.003	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.022	-0.003	70.570	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.864	-0.926	73.696	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	89	GLY	0	-0.016	-0.015	76.915	0.001	0.001	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.828	0.925	67.714	0.067	0.067	0.000	0.000	0.000	0.000
82	A	91	GLN	0	-0.004	-0.004	71.448	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.771	0.893	67.152	0.086	0.086	0.000	0.000	0.000	0.000
84	A	93	ARG	1	0.839	0.915	64.981	0.086	0.086	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.038	0.029	63.452	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.052	-0.024	57.901	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	96	THR	0	0.006	-0.001	61.487	0.003	0.003	0.000	0.000	0.000	0.000
88	A	97	ILE	0	-0.007	-0.011	57.743	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.005	-0.012	57.819	0.006	0.006	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.004	-0.003	56.529	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.039	-0.017	56.367	0.005	0.005	0.000	0.000	0.000	0.000
92	A	101	TYR	0	0.032	0.004	55.444	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	102	THR	0	0.018	0.007	53.194	0.001	0.001	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.064	0.038	56.138	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	104	ASN	0	0.085	0.056	52.549	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.046	-0.024	52.816	0.000	0.000	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.019	0.018	56.871	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	107	THR	0	0.053	0.020	58.796	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	SER	0	-0.024	-0.015	56.358	0.001	0.001	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.025	-0.005	58.003	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	VAL	0	0.008	0.012	54.541	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.798	0.901	57.950	0.024	0.024	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.834	-0.919	61.468	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	113	ASN	0	-0.049	-0.026	57.587	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	114	ILE	0	0.017	0.006	58.186	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.879	0.937	61.207	0.043	0.043	0.000	0.000	0.000	0.000
107	A	116	TYR	0	0.003	0.010	61.806	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.000	-0.008	58.339	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.024	-0.001	63.035	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.846	-0.919	65.807	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	120	HIS	0	-0.065	-0.038	65.718	0.000	0.000	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.855	-0.913	67.368	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.001	0.011	62.097	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.034	-0.025	59.969	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.771	-0.851	62.744	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.013	-0.011	62.329	0.005	0.005	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.037	0.029	61.513	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	127	VAL	0	-0.040	-0.011	59.105	0.002	0.002	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.004	-0.010	59.336	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	SER	0	0.007	0.021	59.472	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.077	0.040	61.365	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.106	0.047	62.107	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	GLY	0	-0.052	-0.032	61.957	0.000	0.000	0.000	0.000	0.000	0.000
124	A	133	VAL	0	0.007	0.002	62.543	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.785	-0.877	65.744	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.827	-0.920	62.524	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.740	-0.826	65.549	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.017	0.009	66.862	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	ILE	0	0.032	0.014	68.314	0.001	0.001	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.807	0.909	61.792	0.022	0.022	0.000	0.000	0.000	0.000
131	A	140	CYS	0	-0.133	-0.039	68.730	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.014	0.005	72.165	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	ALA	0	-0.002	-0.002	71.362	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	PRO	0	-0.019	0.007	67.913	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	SER	0	-0.004	-0.004	63.601	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	TYR	0	-0.007	-0.008	63.445	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.025	-0.004	55.981	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	GLY	0	0.022	0.011	58.316	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.001	-0.002	53.770	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.009	-0.020	50.543	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.924	-0.959	51.356	0.062	0.062	0.000	0.000	0.000	0.000
142	A	151	LEU	0	-0.020	0.002	53.151	0.004	0.004	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.764	-0.877	57.004	0.067	0.067	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.036	0.021	58.345	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.948	0.977	60.083	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.025	-0.044	61.967	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	LEU	0	-0.022	0.001	59.745	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	157	ARG	1	0.972	0.992	63.740	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	158	HIS	0	-0.040	-0.018	65.778	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	ASN	0	-0.061	-0.039	66.642	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.013	0.022	68.772	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.052	-0.031	64.614	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.019	-0.010	63.382	0.006	0.006	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.871	0.937	53.778	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.034	0.026	57.531	0.001	0.001	0.000	0.000	0.000	0.000
156	A	165	GLY	0	0.001	-0.003	53.587	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	ASN	0	0.005	0.006	53.460	0.004	0.004	0.000	0.000	0.000	0.000
158	A	167	ILE	0	0.015	0.013	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.011	-0.012	58.870	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	ILE	0	0.050	0.018	62.116	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	170	PRO	0	0.007	-0.004	65.062	0.003	0.003	0.000	0.000	0.000	0.000
162	A	171	ASN	0	0.042	0.015	68.185	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	172	ASN	0	0.028	0.007	70.069	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.017	-0.009	68.281	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	TYR	0	0.008	-0.028	65.078	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	CYS	0	-0.074	-0.023	71.626	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	GLN	0	0.039	0.007	74.764	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.001	-0.007	70.999	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	178	GLU	-1	-0.902	-0.953	74.555	0.004	0.004	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.934	-0.969	76.952	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	TRP	0	-0.035	-0.026	74.094	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	LEU	0	0.011	0.005	73.513	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	MET	0	-0.009	0.006	77.537	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	183	PRO	0	0.019	0.003	80.162	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	184	ILE	0	0.049	0.043	78.044	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	LEU	0	0.025	0.004	75.875	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.786	-0.842	80.110	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.033	-0.010	83.265	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	CYS	0	-0.006	-0.007	79.662	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.838	-0.915	81.727	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.015	-0.007	83.089	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.807	-0.886	83.066	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	192	GLN	0	-0.052	-0.022	79.958	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.809	0.896	83.604	0.009	0.009	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.030	-0.011	86.878	0.001	0.001	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.041	-0.023	85.863	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	ASP	-1	-0.937	-0.957	84.865	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	197	PHE	0	-0.020	0.005	78.612	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.001	-0.005	76.652	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.009	0.002	75.939	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.024	-0.027	71.394	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.007	-0.007	67.886	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.003	-0.027	68.681	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	LYS	1	0.809	0.911	70.200	0.036	0.036	0.000	0.000	0.000	0.000
195	A	204	LEU	0	0.027	0.019	72.448	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.011	-0.017	67.089	0.001	0.001	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.880	-0.924	71.303	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.772	0.847	73.473	0.024	0.024	0.000	0.000	0.000	0.000
199	A	208	LEU	0	0.005	-0.011	72.204	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.006	-0.001	73.238	0.001	0.001	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.025	-0.019	73.795	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.850	-0.923	77.531	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	212	ILE	0	-0.077	-0.023	73.061	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.060	-0.029	76.431	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.740	-0.846	73.736	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.964	0.970	73.082	0.033	0.033	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.819	0.887	69.641	0.018	0.018	0.000	0.000	0.000	0.000
208	A	217	SER	0	-0.034	-0.027	68.409	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	ILE	0	-0.029	-0.033	63.041	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	219	CYS	0	-0.024	-0.017	67.221	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	TYR	0	0.013	0.030	69.698	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	221	TRP	0	-0.020	-0.028	69.083	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.025	-0.009	67.783	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	223	HIS	0	-0.023	-0.016	69.545	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.882	0.957	73.151	0.044	0.044	0.000	0.000	0.000	0.000
216	A	225	ASN	0	-0.061	-0.036	69.560	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	ARG	1	0.911	0.963	71.384	0.049	0.049	0.000	0.000	0.000	0.000
218	A	227	ILE	0	-0.032	-0.005	65.730	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	228	PRO	0	-0.035	-0.001	66.760	0.003	0.003	0.000	0.000	0.000	0.000
220	A	229	VAL	0	0.038	0.012	64.526	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	230	PHE	0	-0.006	-0.019	63.756	0.003	0.003	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.009	-0.041	63.263	0.001	0.001	0.000	0.000	0.000	0.000
223	A	232	PRO	0	-0.014	-0.022	61.752	0.003	0.003	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.020	0.017	61.838	0.003	0.003	0.000	0.000	0.000	0.000
225	A	234	LEU	0	0.017	0.016	63.855	0.002	0.002	0.000	0.000	0.000	0.000
226	A	235	THR	0	-0.003	-0.018	66.656	0.001	0.001	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.966	-0.974	60.651	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.011	-0.003	63.355	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.003	0.004	65.606	0.001	0.001	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.003	-0.021	68.395	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	GLY	0	-0.005	0.003	68.879	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	ASP	-1	-0.910	-0.944	69.287	0.009	0.009	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.016	0.004	71.616	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	LEU	0	-0.018	-0.016	71.809	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	TYR	0	-0.017	-0.002	72.952	0.001	0.001	0.000	0.000	0.000	0.000
236	A	245	PHE	0	0.019	0.001	73.448	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	HIS	1	0.843	0.896	77.537	0.007	0.007	0.000	0.000	0.000	0.000
238	A	247	SER	0	-0.077	-0.050	77.885	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	PHE	0	-0.034	-0.020	77.204	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	ARG	1	0.794	0.892	82.209	0.002	0.002	0.000	0.000	0.000	0.000
241	A	250	ASN	0	-0.031	-0.029	84.157	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	GLY	0	0.009	0.011	83.106	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	252	GLY	0	-0.018	0.005	79.659	0.000	0.000	0.000	0.000	0.000	0.000
244	A	253	ILE	0	-0.016	-0.010	76.515	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	LYS	1	0.919	0.961	75.851	0.019	0.019	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.012	0.004	71.210	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.793	-0.899	71.930	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	257	ILE	0	0.020	-0.011	65.561	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.042	-0.019	67.715	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.849	-0.910	69.401	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.726	-0.834	67.461	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	261	LEU	0	-0.022	-0.001	62.763	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.907	0.952	65.692	0.046	0.046	0.000	0.000	0.000	0.000
254	A	263	HIS	0	-0.010	0.005	68.043	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	264	ILE	0	0.012	0.012	61.433	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	265	ASN	0	0.039	0.003	62.523	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	266	THR	0	-0.056	-0.042	64.198	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	267	MET	0	-0.032	-0.004	65.134	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	268	ALA	0	0.027	0.033	60.659	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	269	VAL	0	-0.009	-0.009	62.635	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.920	0.964	64.161	0.070	0.070	0.000	0.000	0.000	0.000
262	A	271	SER	0	0.017	0.013	62.573	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	ASN	0	-0.026	-0.010	62.816	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.885	0.942	57.438	0.129	0.129	0.000	0.000	0.000	0.000
265	A	274	THR	0	0.003	-0.016	57.627	0.004	0.004	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.032	0.017	55.154	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	276	VAL	0	-0.044	-0.020	52.043	0.008	0.008	0.000	0.000	0.000	0.000
268	A	277	ILE	0	0.025	0.010	52.728	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.032	-0.010	50.954	0.008	0.008	0.000	0.000	0.000	0.000
270	A	279	LEU	0	0.001	0.004	50.644	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.038	0.003	49.975	0.008	0.008	0.000	0.000	0.000	0.000
272	A	281	GLY	0	0.005	-0.027	49.980	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.027	0.017	50.882	0.003	0.003	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.044	0.003	52.906	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	284	MET	0	-0.049	0.033	52.914	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	285	LYS	1	0.865	0.937	46.684	0.087	0.087	0.000	0.000	0.000	0.000
277	A	286	HIS	0	0.058	0.020	51.973	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	287	HIS	0	0.006	-0.001	53.855	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	288	ILE	0	0.039	0.023	55.814	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	289	ASN	0	0.018	0.005	50.005	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	290	ASN	0	-0.017	-0.005	54.308	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	291	ALA	0	0.043	0.023	56.620	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	292	ASN	0	-0.015	-0.022	55.674	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	293	LEU	0	0.008	0.027	54.142	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.070	-0.028	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	ARG	1	0.764	0.873	57.459	0.117	0.117	0.000	0.000	0.000	0.000
287	A	296	ASN	0	-0.067	-0.026	54.431	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	297	GLY	0	0.077	0.048	53.510	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	298	SER	0	-0.025	-0.018	52.858	0.001	0.001	0.000	0.000	0.000	0.000
290	A	299	ASP	-1	-0.802	-0.902	52.631	-0.142	-0.142	0.000	0.000	0.000	0.000
291	A	300	TYR	0	0.004	0.001	51.432	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.024	-0.003	48.973	0.009	0.009	0.000	0.000	0.000	0.000
293	A	302	VAL	0	-0.009	0.004	47.935	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	303	TYR	0	-0.002	0.005	45.918	0.010	0.010	0.000	0.000	0.000	0.000
295	A	304	VAL	0	0.013	0.005	46.702	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	305	ASN	0	0.013	0.007	45.349	0.010	0.010	0.000	0.000	0.000	0.000
297	A	306	THR	0	0.045	0.018	43.229	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.034	0.038	42.394	0.006	0.006	0.000	0.000	0.000	0.000
299	A	308	GLN	0	-0.015	-0.019	38.130	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.797	-0.889	36.814	-0.146	-0.146	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.021	-0.013	36.183	0.002	0.002	0.000	0.000	0.000	0.000
302	A	311	ASP	-1	-0.856	-0.895	37.923	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	312	GLY	0	-0.003	0.008	41.157	0.005	0.005	0.000	0.000	0.000	0.000
304	A	313	SER	0	-0.022	-0.028	42.699	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.853	-0.933	45.254	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	315	SER	0	-0.063	-0.043	47.311	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.000	0.007	43.105	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	317	ALA	0	0.008	0.018	42.452	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	318	ARG	1	0.799	0.867	37.764	0.183	0.183	0.000	0.000	0.000	0.000
310	A	319	PRO	0	0.008	-0.019	42.410	0.003	0.003	0.000	0.000	0.000	0.000
311	A	320	ASP	-1	-0.862	-0.920	40.035	-0.208	-0.208	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.846	-0.916	42.985	-0.105	-0.105	0.000	0.000	0.000	0.000
313	A	322	ALA	0	-0.025	-0.005	44.203	0.005	0.005	0.000	0.000	0.000	0.000
314	A	323	VAL	0	0.001	0.010	45.122	0.004	0.004	0.000	0.000	0.000	0.000
315	A	324	SER	0	-0.064	-0.036	44.235	0.003	0.003	0.000	0.000	0.000	0.000
316	A	325	TRP	0	-0.046	-0.032	46.300	0.005	0.005	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.043	0.024	49.588	0.006	0.006	0.000	0.000	0.000	0.000
318	A	327	LYS	1	0.811	0.905	50.905	0.092	0.092	0.000	0.000	0.000	0.000
319	A	328	VAL	0	-0.055	-0.027	48.598	0.004	0.004	0.000	0.000	0.000	0.000
320	A	329	ARG	1	0.857	0.931	50.104	0.148	0.148	0.000	0.000	0.000	0.000
321	A	330	SER	0	0.029	-0.008	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	ASP	-1	-0.853	-0.906	46.890	-0.191	-0.191	0.000	0.000	0.000	0.000
323	A	332	CYS	0	-0.068	0.007	47.830	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.875	0.934	43.201	0.200	0.200	0.000	0.000	0.000	0.000
325	A	334	PRO	0	-0.003	0.004	44.246	0.005	0.005	0.000	0.000	0.000	0.000
326	A	335	VAL	0	-0.014	-0.014	43.235	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	336	LYS	1	0.815	0.907	41.733	0.110	0.110	0.000	0.000	0.000	0.000
328	A	337	ILE	0	-0.003	0.005	42.015	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	338	TYR	0	-0.015	-0.022	38.632	0.007	0.007	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.008	-0.013	41.425	0.003	0.003	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.828	-0.889	44.179	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	341	ALA	0	0.024	-0.001	47.415	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	342	THR	0	-0.041	-0.055	50.241	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	LEU	0	-0.021	0.000	45.831	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	VAL	0	0.002	-0.004	45.626	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	345	PHE	0	0.036	0.015	49.030	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	346	PRO	0	0.034	0.012	52.337	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	347	LEU	0	0.008	0.011	48.660	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.005	0.001	48.643	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	349	VAL	0	-0.008	0.024	52.168	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	350	ALA	0	-0.027	-0.002	54.418	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.790	0.880	50.328	0.139	0.139	0.000	0.000	0.000	0.000
343	A	352	THR	0	-0.055	-0.046	53.157	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	353	PHE	0	0.045	0.004	55.885	0.001	0.001	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.008	0.009	58.892	0.002	0.002	0.000	0.000	0.000	0.000
346	A	355	ARG	1	0.887	0.948	56.081	0.121	0.121	0.000	0.000	0.000	0.000
347	A	356	HIS	0	-0.038	-0.019	59.633	0.001	0.001	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.022	0.000	61.360	0.001	0.001	0.000	0.000	0.000	0.000
349	A	358	GLN	0	-0.021	-0.009	61.329	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	359	GLN	0	-0.015	0.010	61.238	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	360	LYS	1	0.802	0.888	64.351	0.086	0.086	0.000	0.000	0.000	0.000
352	A	361	HIS	-1	-0.958	-0.955	67.488	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)