FMO DATABASE

FMODB ID: VZ731

Calculation Name: 1X7D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | 2-(n-morpholino)-ethanesulfonic acid | l-ornithine | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: NAD | MES | ORN | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X7D

Chain ID: A

ChEMBL ID:

UniProt ID: Q88H32

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5184006.14911
FMO2-HF: Nuclear repulsion	5054000.055481
FMO2-HF: Total energy	-130006.09363
FMO2-MP2: Total energy	-130387.660805

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:THR)

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

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.
-230.499	-216.42	29.581	-19.524	-24.131	-0.18

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.869

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	PHE	0	0.003	-0.003	2.544	-2.230	0.278	1.106	-1.468	-2.145	-0.013
4	A	5	ILE	0	0.047	0.030	4.918	2.799	2.818	-0.001	-0.005	-0.012	0.000
89	A	90	VAL	0	-0.025	-0.005	4.407	-2.896	-2.784	-0.001	-0.008	-0.102	0.000
91	A	92	ALA	0	0.000	-0.017	5.170	-6.824	-6.728	-0.001	-0.002	-0.092	0.000
97	A	98	TYR	0	-0.012	0.003	2.138	-18.479	-17.702	4.223	-2.029	-2.971	-0.021
98	A	99	PRO	0	0.009	0.003	2.211	-1.168	0.944	1.469	-1.423	-2.157	0.004
99	A	100	VAL	0	0.026	0.023	1.710	-35.969	-38.478	14.376	-6.884	-4.983	-0.075
100	A	101	LEU	0	-0.019	-0.012	2.604	-17.587	-14.800	2.134	-2.312	-2.610	-0.027
101	A	102	LEU	0	-0.017	0.001	2.872	3.156	4.074	0.421	-0.198	-1.140	-0.002
102	A	103	SER	0	0.013	-0.027	4.128	-0.115	-0.100	0.000	0.000	-0.015	0.000
318	A	319	LYS	1	0.942	0.971	3.547	43.906	44.196	0.003	-0.077	-0.216	0.000
319	A	320	ILE	0	-0.018	-0.018	2.180	7.707	9.146	1.358	-0.812	-1.985	-0.002
320	A	321	ASP	-1	-0.903	-0.958	2.097	-81.962	-78.952	2.929	-3.150	-2.790	-0.048
321	A	322	LEU	0	-0.057	-0.029	2.396	5.970	7.907	1.551	-0.993	-2.494	0.003
322	A	323	VAL	0	-0.005	-0.005	3.567	6.235	6.776	0.015	-0.163	-0.393	0.001
323	A	324	PRO	0	0.005	0.003	5.171	-5.912	-5.885	-0.001	0.000	-0.026	0.000
5	A	6	ASP	-1	-0.795	-0.881	8.297	-22.032	-22.032	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.041	0.007	10.792	0.727	0.727	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.000	0.022	14.117	0.788	0.788	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.024	-0.005	11.033	0.305	0.305	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.057	-0.026	11.817	0.451	0.451	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.052	-0.043	14.283	1.115	1.115	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.897	-0.947	16.840	-15.303	-15.303	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.045	-0.021	13.271	0.550	0.550	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.028	-0.031	17.003	0.639	0.639	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.040	-0.007	19.306	0.734	0.734	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.861	-0.913	19.991	-13.914	-13.914	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.079	-0.028	17.526	0.268	0.268	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.063	0.041	21.896	0.660	0.660	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.017	-0.012	23.035	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.014	0.007	24.134	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.037	0.017	24.519	0.080	0.080	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.047	0.040	16.047	-0.226	-0.226	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.015	-0.019	21.788	-0.243	-0.243	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.010	0.014	23.878	0.137	0.137	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.860	-0.916	21.419	-13.873	-13.873	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.014	0.004	18.027	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.040	0.012	21.222	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.074	-0.028	24.378	0.370	0.370	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.045	0.017	19.564	0.099	0.099	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.015	-0.005	19.707	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.970	0.986	22.141	10.710	10.710	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.891	-0.934	23.164	-11.409	-11.409	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.805	-0.909	18.365	-15.585	-15.585	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.025	-0.004	21.824	0.204	0.204	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.873	0.942	24.697	11.005	11.005	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.794	0.903	18.773	14.962	14.962	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.096	0.051	23.885	-0.475	-0.475	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.032	-0.026	24.365	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.055	-0.018	22.775	0.072	0.072	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.045	-0.016	17.196	-0.490	-0.490	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.944	-0.961	19.248	-13.225	-13.225	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.815	0.882	19.701	11.613	11.613	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.014	0.015	20.292	0.410	0.410	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.012	0.004	22.218	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.755	0.859	20.237	11.773	11.773	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.005	0.000	19.481	0.551	0.551	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.024	0.016	20.365	-0.502	-0.502	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.041	-0.017	22.309	0.561	0.561	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.041	0.000	23.918	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.058	-0.030	26.980	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.853	-0.936	28.646	-9.420	-9.420	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.038	-0.025	28.024	0.121	0.121	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.003	-0.032	26.647	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.034	0.012	23.407	0.234	0.234	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.019	-0.012	18.592	-0.329	-0.329	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.849	-0.924	19.149	-12.320	-12.320	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.022	-0.009	13.880	-0.983	-0.983	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.007	-0.008	15.606	0.692	0.692	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.012	0.005	14.465	-1.083	-1.083	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.024	-0.013	14.706	1.069	1.069	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.052	0.025	14.413	-1.470	-1.470	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.751	-0.845	15.699	-16.149	-16.149	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.933	0.950	16.830	13.117	13.117	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.012	0.002	15.069	0.358	0.358	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.861	0.918	11.233	18.048	18.048	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.057	0.031	9.849	2.328	2.328	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.008	-0.012	9.858	-2.390	-2.390	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.024	-0.008	8.037	1.596	1.596	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.828	0.908	10.592	14.325	14.325	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.004	0.012	12.438	1.039	1.039	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.006	-0.015	14.032	-0.436	-0.436	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.017	-0.010	17.275	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.071	0.024	20.546	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.001	0.012	23.437	0.238	0.238	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.009	-0.008	26.515	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.029	0.016	29.708	0.081	0.081	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.040	-0.032	24.050	0.387	0.387	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.035	0.031	28.103	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.010	-0.002	29.705	0.071	0.071	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.896	0.950	27.034	10.585	10.585	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.041	-0.019	28.514	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.001	0.014	23.082	-0.415	-0.415	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.041	0.009	21.582	0.525	0.525	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.010	-0.001	23.833	-0.110	-0.110	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.015	0.004	20.014	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	MET	0	-0.034	-0.015	17.593	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.032	-0.001	14.996	0.165	0.165	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.019	0.001	9.087	-0.494	-0.494	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.032	0.011	9.268	1.553	1.553	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.009	0.004	5.620	4.106	4.106	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.805	-0.872	7.185	-22.939	-22.939	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.076	-0.023	9.368	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.918	-0.954	12.520	-17.969	-17.969	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.099	-0.088	9.248	-0.616	-0.616	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.018	0.013	9.425	-0.359	-0.359	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.739	-0.876	7.632	-16.957	-16.957	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.000	-0.001	10.995	-0.316	-0.316	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.003	0.034	13.504	1.279	1.279	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.000	-0.009	16.326	0.965	0.965	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.033	0.015	14.405	0.660	0.660	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.006	-0.005	16.441	0.525	0.525	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.008	0.028	18.511	0.640	0.640	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.003	0.005	18.214	0.580	0.580	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.845	0.871	17.893	14.706	14.706	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.011	0.004	20.505	0.363	0.363	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.007	0.008	23.454	0.471	0.471	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.010	0.003	22.585	0.421	0.421	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.025	-0.027	22.903	0.211	0.211	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.002	-0.013	25.393	0.239	0.239	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.041	0.001	27.483	0.386	0.386	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.047	-0.012	24.964	0.269	0.269	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.001	0.002	28.763	0.263	0.263	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.009	-0.002	30.990	0.326	0.326	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.021	-0.028	30.790	0.073	0.073	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.034	-0.004	33.663	0.161	0.161	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.043	-0.011	33.834	0.200	0.200	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.008	0.012	36.886	0.232	0.232	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.796	0.881	38.704	6.948	6.948	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.004	-0.006	40.393	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.022	-0.010	41.463	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.011	0.012	40.005	0.126	0.126	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.837	0.898	41.230	6.755	6.755	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.817	0.902	41.587	6.625	6.625	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.008	0.032	33.903	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.018	0.025	39.620	0.079	0.079	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.058	-0.029	32.459	-0.210	-0.210	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.010	0.003	36.183	0.129	0.129	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.074	0.049	33.724	-0.201	-0.201	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.061	-0.043	33.009	0.117	0.117	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.114	0.053	29.949	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.007	-0.011	24.567	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.085	0.035	22.505	-0.314	-0.314	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.043	-0.010	26.584	0.103	0.103	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.712	-0.861	27.661	-9.836	-9.836	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.024	0.010	22.007	0.058	0.058	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.055	0.014	26.648	0.284	0.284	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.010	0.004	29.171	0.179	0.179	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.010	0.000	27.815	0.201	0.201	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.025	-0.004	27.630	0.080	0.080	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.016	-0.006	29.435	0.182	0.182	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.060	-0.023	33.073	0.105	0.105	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.861	0.928	30.813	9.223	9.223	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.043	-0.026	27.600	0.282	0.282	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.031	-0.019	32.440	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.026	0.029	35.245	0.198	0.198	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.046	-0.008	36.639	0.212	0.212	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.793	-0.886	38.051	-7.140	-7.140	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.830	-0.900	40.822	-6.732	-6.732	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.003	0.000	35.205	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.015	0.002	39.515	0.092	0.092	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.008	0.002	37.680	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.006	-0.007	38.645	0.245	0.245	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.758	-0.867	34.786	-8.717	-8.717	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.020	0.009	37.472	0.215	0.215	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.846	-0.926	35.472	-8.114	-8.114	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.029	-0.026	38.074	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.000	-0.013	36.405	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.025	0.028	33.774	-0.175	-0.175	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.000	-0.031	34.410	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.043	-0.008	37.014	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.804	0.904	29.676	9.648	9.648	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.015	0.008	32.070	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.035	-0.032	33.806	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.035	-0.017	35.140	0.090	0.090	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.032	-0.040	29.782	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.001	0.004	30.176	-0.194	-0.194	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.880	0.954	33.752	7.858	7.858	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.912	-0.959	31.445	-9.443	-9.443	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.027	-0.005	30.025	0.026	0.026	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.013	-0.016	36.124	0.093	0.093	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.025	-0.007	38.852	0.198	0.198	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.026	-0.010	35.022	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.033	-0.015	39.021	0.069	0.069	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.001	0.006	35.277	0.019	0.019	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.819	0.894	39.747	6.709	6.709	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.842	0.923	39.973	7.314	7.314	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.022	0.002	42.679	0.171	0.171	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.073	-0.070	44.170	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.008	-0.008	44.981	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.064	0.024	41.083	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.055	0.022	43.490	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.802	-0.858	46.818	-6.377	-6.377	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.026	-0.026	41.864	0.014	0.014	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.036	0.007	41.869	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.832	0.914	44.197	6.119	6.119	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.010	-0.003	47.525	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.087	-0.035	41.930	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.754	-0.863	41.734	-6.964	-6.964	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.013	-0.013	36.184	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.025	0.012	38.233	0.048	0.048	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.020	-0.029	32.034	-0.196	-0.196	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.083	-0.056	34.032	0.197	0.197	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.006	-0.013	29.173	-0.297	-0.297	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.074	-0.070	31.093	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.030	-0.026	29.698	-0.275	-0.275	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.869	-0.941	31.347	-8.190	-8.190	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.852	0.949	27.897	9.807	9.807	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.035	0.018	32.944	0.153	0.153	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.003	0.007	35.932	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.004	0.016	37.381	0.237	0.237	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.041	-0.029	39.015	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.031	-0.006	37.050	0.174	0.174	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.002	-0.012	39.492	0.117	0.117	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.008	-0.036	42.088	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.004	-0.017	45.397	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.881	-0.912	47.369	-6.241	-6.241	0.000	0.000	0.000	0.000
214	A	215	MET	0	-0.075	-0.012	44.572	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.030	0.000	43.436	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.797	-0.907	46.653	-6.121	-6.121	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.015	-0.032	46.935	-0.120	-0.120	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.034	0.020	45.680	0.013	0.013	0.000	0.000	0.000	0.000
219	A	220	MET	0	-0.046	0.036	42.529	-0.141	-0.141	0.000	0.000	0.000	0.000
220	A	221	HIS	0	0.019	0.030	34.274	0.156	0.156	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.005	0.001	37.603	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.011	-0.018	30.826	-0.328	-0.328	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.031	0.019	33.382	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.029	-0.026	27.391	-0.240	-0.240	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.007	0.009	28.414	-0.336	-0.336	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.030	-0.008	29.880	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.858	-0.911	26.012	-10.890	-10.890	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.010	-0.012	26.895	-0.347	-0.347	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.019	0.013	28.781	0.290	0.290	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.018	-0.001	31.749	-0.103	-0.103	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.755	0.875	27.683	10.351	10.351	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.021	-0.004	32.639	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.712	-0.824	33.308	-8.907	-8.907	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.039	-0.026	36.641	0.233	0.233	0.000	0.000	0.000	0.000
235	A	236	HIS	0	0.062	0.032	39.311	-0.082	-0.082	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.049	0.025	41.803	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.839	-0.926	42.813	-6.448	-6.448	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.048	-0.016	41.490	0.091	0.091	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.003	0.004	38.013	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.862	0.914	41.942	6.675	6.675	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.077	-0.037	45.200	0.220	0.220	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.006	0.005	41.452	0.033	0.033	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.783	0.907	39.902	7.466	7.466	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.029	0.009	36.082	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.034	-0.025	33.642	0.014	0.014	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.061	0.031	31.042	-0.104	-0.104	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.737	-0.824	24.831	-11.678	-11.678	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.010	-0.018	25.209	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.804	-0.865	27.458	-8.874	-8.874	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.027	0.005	28.661	0.064	0.064	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.025	-0.023	23.349	-0.232	-0.232	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.011	-0.028	27.872	0.060	0.060	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.787	0.877	30.108	8.410	8.410	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.045	-0.014	29.260	0.230	0.230	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.831	-0.901	25.408	-11.340	-11.340	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.056	0.034	30.011	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.747	-0.888	31.848	-8.237	-8.237	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.028	-0.027	33.841	0.290	0.290	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.016	0.000	32.599	0.307	0.307	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.106	-0.060	36.158	0.269	0.269	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.080	-0.037	39.393	0.274	0.274	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.018	-0.005	40.368	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.016	0.004	38.875	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.918	-0.964	39.282	-7.079	-7.079	0.000	0.000	0.000	0.000
265	A	266	PHE	0	-0.018	0.002	39.759	0.082	0.082	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.000	0.001	39.868	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.009	0.006	35.194	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.034	-0.018	35.600	0.036	0.036	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.873	-0.941	30.872	-9.425	-9.425	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.021	0.009	27.875	0.099	0.099	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.018	-0.007	27.434	0.032	0.032	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.923	0.969	29.193	8.568	8.568	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.005	0.012	32.790	0.169	0.169	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.035	-0.022	27.995	0.102	0.102	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.821	0.901	28.642	9.980	9.980	0.000	0.000	0.000	0.000
276	A	277	GLY	0	-0.010	0.010	32.827	0.114	0.114	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.968	-0.977	34.561	-8.153	-8.153	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.050	-0.044	36.035	0.239	0.239	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.859	-0.902	37.776	-7.140	-7.140	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.084	0.041	37.525	-0.120	-0.120	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.768	0.867	38.231	7.452	7.452	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.009	-0.008	41.089	0.026	0.026	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.009	-0.004	44.494	0.186	0.186	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.887	-0.945	45.548	-6.677	-6.677	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.028	-0.019	47.044	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	287	GLN	0	0.009	0.000	43.394	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.053	0.039	42.234	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.016	-0.023	38.605	0.064	0.064	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.023	0.010	35.989	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.052	-0.031	27.598	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.776	-0.890	32.503	-9.014	-9.014	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.063	-0.022	27.385	-0.328	-0.328	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.069	0.033	25.549	0.033	0.033	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.033	-0.011	22.834	-0.424	-0.424	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.000	-0.013	21.910	-0.173	-0.173	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.065	0.028	17.007	-0.338	-0.338	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.038	-0.006	16.692	-0.900	-0.900	0.000	0.000	0.000	0.000
298	A	299	GLU	0	-0.020	-0.074	17.571	-0.578	-0.578	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.744	-0.834	14.317	-16.343	-16.343	0.000	0.000	0.000	0.000
300	A	301	TYR	0	0.010	0.014	12.875	-1.702	-1.702	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.038	-0.047	13.370	-0.957	-0.957	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.007	0.002	14.096	-0.385	-0.385	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.008	0.005	8.166	-0.781	-0.781	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.903	0.956	10.415	17.216	17.216	0.000	0.000	0.000	0.000
305	A	306	TYR	0	-0.076	-0.055	12.252	-0.601	-0.601	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.026	0.002	10.266	0.091	0.091	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.005	0.012	7.227	-0.572	-0.572	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.011	0.013	10.328	0.792	0.792	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.043	-0.028	13.693	1.014	1.014	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.045	0.034	10.951	1.019	1.019	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.896	-0.962	9.687	-27.683	-27.683	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.833	0.927	12.391	16.361	16.361	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.747	0.841	15.057	17.674	17.674	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.023	0.006	12.921	0.475	0.475	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.054	-0.017	12.434	-0.188	-0.188	0.000	0.000	0.000	0.000
316	A	317	GLY	0	0.051	0.021	8.452	-1.712	-1.712	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.035	-0.013	7.831	0.643	0.643	0.000	0.000	0.000	0.000
324	A	325	TRP	0	0.002	-0.003	5.088	-3.795	-3.795	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.025	-0.005	6.877	3.402	3.402	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.827	-0.908	10.252	-25.938	-25.938	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.926	-0.963	12.989	-17.379	-17.379	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.870	-0.944	16.691	-14.558	-14.558	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.037	-0.005	13.586	-0.209	-0.209	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.912	0.949	15.167	14.059	14.059	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.852	-0.918	18.059	-14.826	-14.826	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.014	0.012	13.527	-0.727	-0.727	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.025	-0.016	16.341	-0.217	-0.217	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.017	-0.002	16.692	-0.043	-0.043	0.000	0.000	0.000	0.000
335	A	336	HIS	1	0.844	0.896	11.412	23.707	23.707	0.000	0.000	0.000	0.000
336	A	337	THR	0	-0.093	-0.058	16.153	0.096	0.096	0.000	0.000	0.000	0.000
337	A	338	ARG	1	0.920	0.962	19.246	14.191	14.191	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.024	0.029	18.642	0.634	0.634	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.890	0.929	12.753	20.547	20.547	0.000	0.000	0.000	0.000
340	A	341	ALA	-1	-0.914	-0.935	16.067	-16.053	-16.053	0.000	0.000	0.000	0.000

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