FMO DATABASE

FMODB ID: 1Y6ZZ

Calculation Name: 3PYM-B-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | meso-erythritol

Ligand 3-letter code: NAD | MRY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PYM

Chain ID: B

ChEMBL ID:

UniProt ID: P00359

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4800361.217649
FMO2-HF: Nuclear repulsion	4675903.469376
FMO2-HF: Total energy	-124457.748273
FMO2-MP2: Total energy	-124823.205956

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:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-156.517	-147.591	20.796	-12.433	-17.292	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.895

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	4	VAL	0	-0.002	-0.007	2.599	2.798	5.370	0.852	-1.103	-2.321	-0.005
4	A	5	ALA	0	0.027	0.023	4.618	2.519	2.583	-0.001	-0.015	-0.048	0.000
24	A	25	ASN	0	-0.032	-0.003	3.685	-1.221	-0.454	0.005	-0.347	-0.426	-0.001
25	A	26	VAL	0	-0.042	-0.024	1.795	-47.526	-48.010	12.392	-6.194	-5.714	-0.073
26	A	27	GLU	-1	-0.844	-0.907	3.477	-33.180	-32.581	0.021	0.002	-0.622	0.000
90	A	91	ASP	-1	-0.837	-0.911	2.268	-64.790	-62.640	3.919	-2.907	-3.163	-0.028
91	A	92	ILE	0	-0.023	-0.026	2.525	3.054	3.906	0.991	-0.304	-1.539	-0.001
92	A	93	ALA	0	0.035	0.029	4.734	-1.083	-1.100	-0.001	-0.003	0.022	0.000
325	A	326	VAL	0	-0.024	-0.013	2.788	-1.739	-1.187	0.216	-0.144	-0.624	0.000
326	A	327	GLU	-1	-0.831	-0.923	2.991	-48.603	-47.184	0.125	-0.640	-0.904	-0.004
327	A	328	HIS	0	-0.058	-0.038	3.940	-1.616	-1.519	0.000	0.009	-0.106	0.000
329	A	330	ALA	0	-0.063	-0.036	2.309	-0.669	-0.478	2.278	-0.758	-1.712	-0.005
330	A	331	LYS	1	0.882	0.954	4.383	24.718	24.882	-0.001	-0.029	-0.135	0.000
5	A	6	ILE	0	-0.024	0.000	8.281	0.300	0.300	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.013	-0.007	10.903	1.387	1.387	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.020	0.014	14.058	0.250	0.250	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.015	-0.008	14.581	-0.883	-0.883	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.024	0.016	17.907	0.737	0.737	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.685	0.776	18.202	12.459	12.459	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.041	0.024	14.351	-0.227	-0.227	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.082	0.054	13.672	-0.900	-0.900	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.882	0.935	13.462	12.928	12.928	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.026	-0.008	14.930	-0.412	-0.412	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.026	0.011	9.354	-0.668	-0.668	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.001	0.018	10.169	-1.501	-1.501	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.775	0.886	11.078	14.162	14.162	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.009	0.009	10.124	-0.439	-0.439	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.016	0.010	6.424	-1.212	-1.212	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.006	-0.007	7.486	-3.036	-3.036	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.086	-0.041	9.822	0.781	0.781	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.805	0.878	6.087	29.723	29.723	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.013	0.004	6.610	-4.106	-4.106	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.014	-0.020	5.451	-1.242	-1.242	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.004	0.010	6.981	3.132	3.132	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.003	-0.008	9.449	3.025	3.025	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	-0.007	10.901	-1.242	-1.242	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.009	-0.003	13.677	1.183	1.183	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.820	-0.928	16.032	-14.199	-14.199	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.030	-0.017	19.218	0.415	0.415	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.091	-0.024	22.488	0.712	0.712	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.041	-0.017	20.079	0.445	0.445	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.048	0.011	23.202	-0.269	-0.269	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.022	0.016	21.591	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.805	-0.875	22.368	-11.787	-11.787	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.003	-0.003	24.829	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.028	0.007	19.476	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.039	0.014	20.417	-0.447	-0.447	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.024	-0.013	21.439	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.033	-0.028	21.821	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.002	0.015	14.502	-0.181	-0.181	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.862	0.939	19.539	13.134	13.134	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.031	-0.027	21.965	0.367	0.367	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.720	-0.845	21.785	-13.325	-13.325	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.038	-0.025	23.932	0.127	0.127	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.046	-0.007	23.876	0.454	0.454	0.000	0.000	0.000	0.000
50	A	51	HIS	1	0.799	0.878	20.855	13.542	13.542	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.074	0.057	22.361	-0.349	-0.349	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.942	0.957	23.107	10.198	10.198	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.026	0.000	15.727	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.025	-0.014	20.222	0.537	0.537	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.073	0.038	19.438	-0.417	-0.417	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.944	-0.973	20.508	-12.309	-12.309	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.055	-0.034	18.966	-0.905	-0.905	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.039	-0.006	20.732	0.827	0.827	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.022	0.004	20.881	-0.919	-0.919	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.758	-0.848	22.074	-14.420	-14.420	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.817	-0.905	23.485	-12.330	-12.330	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.787	0.882	20.427	13.055	13.055	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.010	-0.016	16.624	-1.480	-1.480	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.010	0.016	15.636	1.056	1.056	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.045	-0.031	16.905	-1.184	-1.184	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.004	0.004	14.887	1.071	1.071	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.791	-0.900	15.703	-18.462	-18.462	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.024	-0.008	16.280	-0.651	-0.651	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.924	0.966	10.068	26.822	26.822	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.864	0.930	14.226	17.161	17.161	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.003	0.005	11.251	-1.301	-1.301	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.029	0.008	13.759	1.602	1.602	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.053	-0.060	14.732	-0.912	-0.912	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.002	0.003	14.242	0.844	0.844	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.012	-0.012	18.384	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.834	-0.908	18.739	-12.695	-12.695	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.903	0.931	20.070	10.634	10.634	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.848	-0.929	20.991	-13.109	-13.109	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.015	-0.020	15.680	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.018	0.012	16.384	-0.828	-0.828	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.050	-0.027	18.498	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.053	0.005	14.417	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.045	0.035	15.015	-0.360	-0.360	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.033	-0.040	10.305	-1.810	-1.810	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.055	0.028	10.638	-1.991	-1.991	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.035	-0.022	12.446	-0.773	-0.773	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.036	-0.013	10.790	0.401	0.401	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.020	-0.016	7.037	-2.688	-2.688	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.011	0.020	5.795	-5.076	-5.076	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.000	-0.010	5.874	0.833	0.833	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.751	-0.832	9.362	-15.946	-15.946	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.027	-0.020	13.120	0.557	0.557	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.011	-0.036	15.670	1.218	1.218	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.041	-0.013	18.174	0.789	0.789	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.050	-0.023	19.913	0.652	0.652	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.009	0.001	16.948	0.498	0.498	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.893	0.942	17.059	12.058	12.058	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.728	-0.819	18.797	-12.373	-12.373	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.014	0.003	16.834	-0.412	-0.412	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.852	-0.931	18.408	-12.748	-12.748	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.070	-0.031	20.144	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.005	-0.011	14.686	-0.299	-0.299	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.025	-0.029	14.886	-1.256	-1.256	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.960	0.996	15.907	12.694	12.694	0.000	0.000	0.000	0.000
108	A	109	HIS	0	-0.003	-0.012	11.325	-0.919	-0.919	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.022	-0.008	11.476	-1.199	-1.199	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.877	-0.925	13.360	-15.071	-15.071	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.008	0.021	14.073	0.192	0.192	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.011	-0.011	12.887	-0.570	-0.570	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.053	-0.027	8.015	-1.768	-1.768	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.829	0.910	6.120	37.285	37.285	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.843	0.920	6.132	31.810	31.810	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.005	0.006	7.992	-1.112	-1.112	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.007	0.004	6.924	0.877	0.877	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.010	0.003	9.666	0.232	0.232	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.017	-0.026	12.210	0.212	0.212	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.006	-0.009	14.626	1.024	1.024	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.049	-0.013	17.387	-0.345	-0.345	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.015	0.002	18.381	0.133	0.133	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.101	-0.072	20.464	0.425	0.425	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.051	-0.062	21.247	0.050	0.050	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.029	0.024	15.959	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.003	0.010	14.841	0.416	0.416	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.037	-0.010	15.311	-0.754	-0.754	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.020	0.004	13.214	0.243	0.243	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.032	-0.020	15.314	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	131	MET	0	0.019	0.016	10.687	0.120	0.120	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.031	0.007	14.831	0.745	0.745	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.097	-0.054	17.634	1.002	1.002	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.015	-0.010	17.396	0.036	0.036	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.753	-0.873	12.647	-17.589	-17.589	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.915	-0.954	13.944	-15.447	-15.447	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.834	0.916	16.440	14.095	14.095	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.016	0.004	9.555	-0.596	-0.596	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.002	-0.022	13.749	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.015	-0.021	10.634	0.385	0.385	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.902	-0.924	11.249	-18.204	-18.204	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.011	0.010	12.618	0.152	0.152	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.872	0.944	10.695	19.796	19.796	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.020	0.017	10.702	-1.167	-1.167	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.009	0.014	9.783	0.964	0.964	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.018	-0.022	12.631	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.071	0.032	12.507	-0.724	-0.724	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.045	0.021	14.321	0.747	0.747	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.031	-0.011	18.027	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	150	CYS	0	0.014	0.017	19.507	0.078	0.078	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.055	0.025	20.398	0.036	0.036	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.019	-0.005	21.163	0.212	0.212	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.004	-0.016	16.489	-0.396	-0.396	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.009	0.020	19.849	0.057	0.057	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.002	0.014	22.872	0.230	0.230	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.008	0.005	21.654	0.279	0.279	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.055	0.023	20.192	0.274	0.274	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.011	0.021	22.939	0.279	0.279	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.008	-0.009	26.498	0.358	0.358	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.874	0.931	23.043	11.967	11.967	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.024	0.000	25.681	0.253	0.253	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.012	0.004	28.163	0.318	0.318	0.000	0.000	0.000	0.000
162	A	163	ASN	0	0.006	0.001	29.789	0.556	0.556	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.808	-0.910	27.054	-10.766	-10.766	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.017	0.015	30.643	0.190	0.190	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.018	-0.009	33.570	0.242	0.242	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.008	0.028	34.451	0.254	0.254	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.003	-0.002	31.219	0.154	0.154	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.893	-0.941	35.160	-7.246	-7.246	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.848	-0.922	36.064	-7.505	-7.505	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.020	-0.003	34.954	0.045	0.045	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.039	-0.011	35.119	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.041	-0.003	29.552	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.006	-0.006	33.255	0.151	0.151	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.029	-0.025	28.162	-0.146	-0.146	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.038	0.026	31.222	0.151	0.151	0.000	0.000	0.000	0.000
176	A	177	HIS	1	0.840	0.895	25.206	10.597	10.597	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.060	0.035	27.804	0.368	0.368	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.035	0.022	29.230	-0.184	-0.184	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.018	-0.033	26.617	-0.439	-0.439	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.020	-0.003	25.558	0.293	0.293	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.035	-0.009	27.076	0.209	0.209	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.035	0.023	29.385	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.910	0.974	32.605	8.847	8.847	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.033	0.010	34.361	0.073	0.073	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.021	0.012	36.639	0.139	0.139	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.797	-0.863	39.377	-7.311	-7.311	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.019	0.017	39.683	0.110	0.110	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.019	-0.006	38.314	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.006	-0.026	35.321	-0.342	-0.342	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.039	0.014	34.811	0.021	0.021	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.957	0.976	29.888	9.717	9.717	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.779	-0.871	33.362	-8.868	-8.868	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.020	0.019	35.786	0.020	0.020	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.934	0.982	37.526	7.573	7.573	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.035	0.009	34.557	0.024	0.024	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.014	-0.020	35.335	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.821	0.910	37.627	7.213	7.213	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.010	-0.035	37.679	-0.200	-0.200	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.005	0.011	34.095	0.073	0.073	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.001	-0.009	36.242	-0.052	-0.052	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.012	0.010	37.502	0.104	0.104	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.072	-0.042	39.438	0.318	0.318	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.054	0.035	38.169	-0.205	-0.205	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.020	-0.010	35.959	0.173	0.173	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.009	0.001	35.932	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.032	-0.021	33.031	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.050	0.036	33.531	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.023	-0.001	27.774	-0.321	-0.321	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.037	0.028	27.763	0.179	0.179	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.038	-0.018	25.200	-0.109	-0.109	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.087	0.039	25.806	-0.282	-0.282	0.000	0.000	0.000	0.000
212	A	213	LYS	1	1.000	1.002	28.317	9.008	9.008	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.048	-0.026	23.349	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.039	0.021	23.875	-0.425	-0.425	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.028	0.022	24.935	-0.173	-0.173	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.838	0.922	22.431	11.909	11.909	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.044	-0.011	19.408	-0.308	-0.308	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.003	0.007	21.873	-0.260	-0.260	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.013	0.009	24.264	0.419	0.419	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.856	-0.935	27.187	-10.473	-10.473	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.037	-0.028	27.758	0.351	0.351	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.022	-0.015	28.895	0.227	0.227	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.070	-0.032	30.401	0.254	0.254	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.877	0.956	32.575	8.769	8.769	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.028	0.024	29.061	0.087	0.087	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.035	-0.029	31.940	-0.208	-0.208	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.043	0.010	32.903	0.041	0.041	0.000	0.000	0.000	0.000
228	A	229	MET	0	-0.073	-0.021	33.507	0.044	0.044	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.001	-0.014	30.849	-0.220	-0.220	0.000	0.000	0.000	0.000
230	A	231	PHE	0	0.028	0.004	32.896	0.276	0.276	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.785	0.879	30.276	9.147	9.147	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.020	0.006	33.029	0.347	0.347	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.029	0.004	33.355	-0.284	-0.284	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.023	-0.002	31.061	0.083	0.083	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.028	-0.006	28.403	-0.107	-0.107	0.000	0.000	0.000	0.000
236	A	237	ASP	0	-0.109	-0.095	22.704	-0.419	-0.419	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.024	0.036	25.167	0.247	0.247	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.045	-0.013	26.314	0.464	0.464	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.019	0.011	27.683	-0.236	-0.236	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.044	-0.028	27.049	0.176	0.176	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.790	-0.874	29.964	-8.114	-8.114	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.023	-0.001	30.144	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.013	-0.002	33.245	0.184	0.184	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.007	-0.012	33.598	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.805	0.893	36.936	7.331	7.331	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.003	0.002	36.288	-0.211	-0.211	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.028	-0.022	37.749	0.044	0.044	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.877	0.936	36.964	8.341	8.341	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.931	-0.969	41.009	-6.576	-6.576	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.038	-0.040	38.473	-0.110	-0.110	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.016	0.006	41.129	0.085	0.085	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.048	0.004	36.576	-0.211	-0.211	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.839	-0.926	38.197	-7.607	-7.607	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.906	-0.922	37.460	-7.949	-7.949	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.010	-0.003	34.270	-0.291	-0.291	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.889	0.958	33.682	7.532	7.532	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.959	0.987	33.152	7.787	7.787	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.038	-0.022	31.225	-0.270	-0.270	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.000	-0.007	28.381	-0.390	-0.390	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.865	0.934	28.265	9.112	9.112	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.009	0.003	28.420	-0.347	-0.347	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.049	-0.023	25.614	-0.391	-0.391	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.009	0.013	24.038	-0.524	-0.524	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.898	-0.943	23.956	-10.506	-10.506	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.029	0.010	24.377	-0.256	-0.256	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.887	0.936	21.939	11.130	11.130	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.008	0.009	19.991	-0.535	-0.535	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.958	1.008	20.260	12.499	12.499	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.017	0.012	17.663	-0.758	-0.758	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.063	-0.029	15.946	-0.543	-0.543	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.034	-0.040	18.426	0.334	0.334	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.051	0.026	22.270	-0.115	-0.115	0.000	0.000	0.000	0.000
273	A	274	TYR	0	-0.110	-0.114	24.483	0.156	0.156	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.022	0.011	28.319	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.820	-0.885	31.264	-8.383	-8.383	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.907	-0.919	33.642	-8.633	-8.633	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.051	-0.026	35.291	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.016	0.000	31.352	0.016	0.016	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.022	-0.019	33.279	0.204	0.204	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.016	-0.011	30.317	-0.218	-0.218	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.007	-0.022	29.029	-0.287	-0.287	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.822	-0.907	28.818	-9.676	-9.676	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.005	0.000	24.996	-0.314	-0.314	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.053	-0.025	24.051	-0.564	-0.564	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.057	-0.034	20.724	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.809	-0.889	20.202	-13.801	-13.801	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.006	-0.013	15.887	-0.120	-0.120	0.000	0.000	0.000	0.000
288	A	289	HIS	0	-0.045	-0.019	16.780	-0.848	-0.848	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.066	-0.040	17.549	-0.312	-0.312	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.042	-0.029	19.429	0.591	0.591	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.023	0.018	23.105	-0.289	-0.289	0.000	0.000	0.000	0.000
292	A	293	PHE	0	0.027	0.010	25.735	0.345	0.345	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.786	-0.894	28.850	-8.876	-8.876	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.003	-0.012	32.144	0.210	0.210	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.024	-0.028	34.652	0.282	0.282	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.028	-0.001	35.186	0.212	0.212	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.059	-0.014	36.248	0.082	0.082	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.013	-0.002	37.050	0.185	0.185	0.000	0.000	0.000	0.000
299	A	300	GLN	0	-0.070	-0.048	40.302	-0.169	-0.169	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.021	-0.001	41.986	0.127	0.127	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.007	-0.007	44.286	0.169	0.169	0.000	0.000	0.000	0.000
302	A	303	PRO	0	0.064	0.026	43.766	-0.184	-0.184	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.911	0.968	41.831	6.742	6.742	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.038	-0.008	41.010	-0.114	-0.114	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.042	0.010	36.880	0.125	0.125	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.831	0.916	37.127	7.734	7.734	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.005	-0.003	32.636	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.036	0.018	32.246	-0.096	-0.096	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.020	-0.021	26.095	-0.124	-0.124	0.000	0.000	0.000	0.000
310	A	311	TRP	0	0.038	0.011	27.491	-0.092	-0.092	0.000	0.000	0.000	0.000
311	A	312	TYR	0	0.032	-0.019	22.464	-0.213	-0.213	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.630	-0.766	20.862	-13.023	-13.023	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.042	-0.024	20.660	-0.244	-0.244	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.790	-0.861	19.476	-13.269	-13.269	0.000	0.000	0.000	0.000
315	A	316	TYR	0	0.015	0.014	16.596	-0.943	-0.943	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.121	0.083	16.043	-1.020	-1.020	0.000	0.000	0.000	0.000
317	A	318	TYR	0	-0.104	-0.065	15.587	-0.995	-0.995	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.005	-0.032	13.407	-0.976	-0.976	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.019	-0.015	11.594	-1.748	-1.748	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.764	0.869	10.744	16.805	16.805	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.010	-0.003	9.296	-1.037	-1.037	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.001	0.002	6.237	-2.263	-2.263	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.731	-0.846	6.003	-26.797	-26.797	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.003	0.001	7.579	-1.317	-1.317	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.012	-0.001	5.411	0.608	0.608	0.000	0.000	0.000	0.000
331	A	332	ALA	-1	-0.867	-0.895	7.122	-23.419	-23.419	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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