FMO DATABASE

FMODB ID: 4Y2RN

Calculation Name: 4YB4-C-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,4-dihydronicotinamide adenine dinucleotide | (1r,2s)-1-hydroxybutane-1,2,4-tricarboxylic acid | glycerol | magnesium ion

Ligand 3-letter code: NAI | 48Y | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4YB4

Chain ID: C

ChEMBL ID:

UniProt ID: Q72IW9

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4882602.108167
FMO2-HF: Nuclear repulsion	4758217.520301
FMO2-HF: Total energy	-124384.587866
FMO2-MP2: Total energy	-124751.487244

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:ALA)

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

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.
-130.6	-123.363	7.351	-6.688	-7.902	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.902

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	ARG	1	0.832	0.894	3.173	37.853	39.776	0.112	-0.828	-1.207	-0.004
4	A	5	ILE	0	-0.003	-0.005	5.082	4.863	4.917	-0.001	-0.005	-0.049	0.000
30	A	31	PRO	0	-0.007	-0.004	2.502	-1.817	-1.094	0.427	-0.475	-0.675	-0.001
31	A	32	LEU	0	-0.006	-0.004	2.339	-22.984	-20.393	4.466	-3.705	-3.352	-0.044
32	A	33	GLU	-1	-0.880	-0.934	2.376	-58.711	-56.898	2.339	-1.684	-2.469	-0.018
33	A	34	PHE	0	-0.001	-0.005	3.706	1.553	1.521	0.009	0.031	-0.008	0.000
62	A	63	HIS	0	0.040	0.031	4.750	0.331	0.496	-0.001	-0.022	-0.142	0.000
5	A	6	CYS	0	-0.004	0.006	7.750	1.266	1.266	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.019	-0.006	10.517	0.769	0.769	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.014	0.002	13.046	0.668	0.668	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.820	-0.906	16.838	-14.658	-14.658	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.020	0.014	19.110	0.397	0.397	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.789	-0.889	22.345	-11.025	-11.025	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.013	-0.011	25.544	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.032	0.009	25.363	-0.333	-0.333	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.030	0.005	22.021	-0.435	-0.435	0.000	0.000	0.000	0.000
14	A	15	HIS	1	0.808	0.873	20.663	12.126	12.126	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.800	-0.900	21.869	-11.030	-11.030	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.037	-0.036	20.428	-0.358	-0.358	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.009	0.027	15.167	-0.505	-0.505	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.020	0.013	15.690	-1.092	-1.092	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.020	0.019	16.192	-0.626	-0.626	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.006	-0.009	15.609	-0.385	-0.385	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.831	0.911	10.427	21.885	21.885	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.868	0.934	12.029	15.669	15.669	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.001	-0.007	14.372	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.007	-0.002	9.541	-0.666	-0.666	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.891	-0.931	9.337	-24.766	-24.766	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.054	-0.019	10.529	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.038	-0.035	10.155	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.005	0.008	10.579	0.946	0.946	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.010	0.005	6.466	-1.756	-1.756	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.002	-0.004	7.391	1.122	1.122	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.863	-0.918	9.814	-18.997	-18.997	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.009	-0.011	13.390	0.465	0.465	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.815	-0.893	16.261	-12.960	-12.960	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.034	0.006	19.949	0.072	0.072	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.008	0.000	22.620	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	41	TRP	0	-0.107	-0.077	25.801	0.207	0.207	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.815	-0.903	26.341	-11.210	-11.210	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.053	-0.034	23.691	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.016	-0.013	26.344	0.167	0.167	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.899	-0.949	29.432	-9.129	-9.129	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.856	0.928	24.226	11.849	11.849	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.846	0.922	22.735	12.803	12.803	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.002	0.018	28.812	0.024	0.024	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.011	-0.019	26.404	0.218	0.218	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.042	-0.027	27.322	-0.298	-0.298	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.002	-0.010	22.056	-0.469	-0.469	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.020	0.018	21.690	0.377	0.377	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.782	-0.877	21.573	-13.870	-13.870	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.846	-0.907	17.511	-16.405	-16.405	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.030	-0.044	17.042	-1.290	-1.290	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.017	-0.010	16.898	-0.798	-0.798	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.918	-0.963	16.635	-16.576	-16.576	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.831	0.906	13.080	17.189	17.189	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.004	0.002	12.170	-1.926	-1.926	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.009	-0.008	13.032	-1.214	-1.214	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.083	-0.024	10.869	-1.396	-1.396	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.071	-0.027	8.330	-4.487	-4.487	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.002	0.002	9.669	2.792	2.792	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.009	0.006	10.658	-1.134	-1.134	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.016	-0.002	12.881	0.900	0.900	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.003	-0.016	14.430	0.087	0.087	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.034	0.006	17.876	0.252	0.252	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.026	-0.010	20.313	0.457	0.457	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.002	0.005	23.785	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.008	0.010	26.059	0.257	0.257	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.039	-0.035	29.761	-0.178	-0.178	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.024	0.019	32.459	0.163	0.163	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.020	0.004	36.181	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.949	0.969	38.634	8.088	8.088	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.963	0.990	36.924	8.207	8.207	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.001	-0.007	36.626	0.181	0.181	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.009	-0.004	37.161	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.044	0.024	34.798	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.022	0.001	30.113	-0.303	-0.303	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.017	0.005	27.189	0.296	0.296	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.028	0.028	29.883	-0.237	-0.237	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.034	0.020	24.527	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.060	0.024	21.676	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.846	0.902	24.753	9.619	9.619	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.001	0.015	24.092	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.028	0.007	20.067	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.834	0.903	23.146	11.816	11.816	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.927	0.975	24.651	10.117	10.117	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.758	0.875	23.021	13.293	13.293	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.006	-0.005	18.645	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.828	-0.875	22.141	-12.395	-12.395	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.004	0.004	19.648	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.078	-0.070	23.409	0.471	0.471	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.025	0.004	24.683	0.595	0.595	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.020	-0.016	24.050	-0.691	-0.691	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.005	-0.001	22.947	0.619	0.619	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.958	0.954	24.104	10.949	10.949	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.015	-0.012	23.744	0.484	0.484	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.009	0.012	27.029	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.868	0.906	25.159	12.255	12.255	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.013	-0.032	29.770	-0.074	-0.074	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.823	0.887	24.708	11.546	11.546	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.002	0.017	29.573	0.356	0.356	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.009	-0.004	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.001	-0.014	33.860	0.121	0.121	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.018	0.019	35.738	0.193	0.193	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.010	0.001	33.630	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.845	0.922	35.599	7.915	7.915	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.030	0.031	35.947	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.006	-0.010	36.569	0.102	0.102	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.027	-0.003	33.308	0.075	0.075	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.799	-0.887	29.841	-10.981	-10.981	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.027	-0.001	31.252	0.248	0.248	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.007	-0.003	27.096	-0.373	-0.373	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.020	0.009	29.726	0.326	0.326	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.011	-0.012	27.994	-0.473	-0.473	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.794	0.891	28.897	10.673	10.673	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.783	-0.898	28.875	-10.603	-10.603	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.050	-0.034	24.770	0.544	0.544	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.009	-0.020	28.696	-0.205	-0.205	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.821	-0.884	30.350	-8.822	-8.822	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.024	0.002	34.204	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.002	-0.023	37.148	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.037	-0.015	31.177	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.028	-0.007	33.349	-0.264	-0.264	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.844	-0.909	34.416	-9.113	-9.113	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.005	0.015	36.866	0.174	0.174	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.924	-0.965	40.034	-7.586	-7.586	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.781	0.877	42.464	7.172	7.172	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.854	0.896	45.973	6.322	6.322	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.007	-0.002	48.790	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.049	0.023	52.495	0.070	0.070	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.858	-0.910	52.912	-5.964	-5.964	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.015	0.004	51.617	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.001	-0.007	46.830	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.023	-0.013	46.751	0.058	0.058	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.037	0.020	41.646	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.860	-0.906	41.424	-7.267	-7.267	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.028	-0.017	40.582	-0.220	-0.220	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.012	-0.002	38.357	0.137	0.137	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.016	-0.015	37.731	-0.176	-0.176	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.060	-0.059	35.918	0.160	0.160	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.923	0.965	37.544	7.951	7.951	0.000	0.000	0.000	0.000
144	A	145	LYS	1	1.027	1.008	32.280	9.590	9.590	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.034	0.029	32.442	-0.301	-0.301	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.008	-0.006	32.942	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.883	-0.951	34.580	-8.870	-8.870	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.730	0.831	26.226	11.802	11.802	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.012	0.008	28.986	-0.290	-0.290	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.034	0.019	31.057	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.849	0.906	30.235	9.569	9.569	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.031	-0.006	26.949	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.030	0.001	28.250	-0.209	-0.209	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.027	0.008	30.636	0.046	0.046	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.984	0.994	25.816	12.226	12.226	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.020	-0.001	25.613	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.008	-0.011	28.135	0.026	0.026	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.897	-0.964	30.756	-9.847	-9.847	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.002	0.011	27.489	0.063	0.063	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.739	0.861	28.228	10.439	10.439	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.011	-0.016	30.188	0.275	0.275	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.822	0.894	32.972	9.265	9.265	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.844	0.954	32.079	10.056	10.056	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.008	-0.012	35.454	0.309	0.309	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.001	-0.006	33.782	-0.237	-0.237	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.006	-0.008	36.669	0.369	0.369	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.003	0.002	37.258	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.019	0.011	37.885	0.259	0.259	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.016	-0.005	39.095	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.879	0.936	41.846	6.911	6.911	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.037	0.015	44.936	0.119	0.119	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.006	-0.011	46.600	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.016	-0.008	48.078	0.138	0.138	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.016	0.004	44.468	0.045	0.045	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.055	0.025	46.377	-0.172	-0.172	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.014	-0.004	47.226	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.004	0.008	42.541	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.017	-0.004	39.867	-0.192	-0.192	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.050	0.021	42.876	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.004	0.023	41.535	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.026	0.018	35.480	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.035	-0.014	39.891	-0.147	-0.147	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.893	-0.955	41.803	-7.149	-7.149	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.072	-0.049	37.941	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.022	-0.014	36.091	-0.188	-0.188	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.935	0.961	38.312	7.083	7.083	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.868	-0.893	40.789	-7.425	-7.425	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.028	-0.027	35.100	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.019	0.001	36.761	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.803	0.887	38.268	7.383	7.383	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.843	-0.895	35.234	-8.869	-8.869	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.036	-0.018	30.767	-0.292	-0.292	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.009	-0.001	36.234	0.087	0.087	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.018	-0.009	34.781	0.175	0.175	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.040	-0.011	34.270	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.023	-0.006	37.361	0.296	0.296	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.004	-0.005	38.058	-0.154	-0.154	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.026	-0.005	40.430	0.299	0.299	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.849	-0.918	41.200	-7.315	-7.315	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.020	-0.014	41.306	0.176	0.176	0.000	0.000	0.000	0.000
201	A	202	ILE	0	0.012	0.020	42.956	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.052	0.001	39.896	0.021	0.021	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.803	-0.905	42.353	-6.885	-6.885	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.019	0.006	45.026	0.023	0.023	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.005	-0.011	39.519	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.048	0.032	40.683	-0.118	-0.118	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.014	0.004	41.733	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.016	-0.004	42.961	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.009	0.015	36.716	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.037	0.023	40.060	-0.068	-0.068	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.069	-0.027	42.105	0.074	0.074	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.882	0.936	42.903	6.893	6.893	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.036	0.023	37.238	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.816	-0.912	37.928	-7.824	-7.824	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.846	0.929	38.915	7.308	7.308	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.059	-0.028	36.566	0.088	0.088	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.781	-0.882	33.179	-9.751	-9.751	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.004	0.012	30.951	-0.341	-0.341	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.005	-0.001	32.866	0.405	0.405	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.018	0.026	32.540	-0.291	-0.291	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.049	-0.040	33.588	0.366	0.366	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.082	0.045	33.734	-0.251	-0.251	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.026	0.034	30.771	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.016	-0.006	33.432	-0.118	-0.118	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.030	-0.006	35.996	0.107	0.107	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.055	-0.004	32.990	0.026	0.026	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.894	-0.922	31.804	-9.888	-9.888	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.043	0.028	32.960	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.007	-0.014	35.248	0.056	0.056	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.052	-0.017	29.868	-0.190	-0.190	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.823	-0.917	31.383	-9.930	-9.930	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.068	-0.025	33.070	0.111	0.111	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.008	-0.015	32.529	0.077	0.077	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.029	0.009	30.253	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.037	-0.014	31.738	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.050	-0.012	34.973	0.207	0.207	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.050	-0.021	30.543	0.139	0.139	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.042	0.021	31.261	-0.311	-0.311	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.019	0.022	32.195	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.012	-0.027	29.215	-0.393	-0.393	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.011	0.019	27.510	-0.339	-0.339	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.015	-0.021	25.805	-0.493	-0.493	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.024	0.016	25.025	-0.423	-0.423	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.003	0.016	21.193	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.053	-0.057	21.518	0.690	0.690	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.034	0.007	19.769	-0.858	-0.858	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.056	-0.021	20.294	1.358	1.358	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.017	-0.004	19.274	-0.929	-0.929	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.049	0.031	20.341	0.910	0.910	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.873	-0.918	20.501	-13.645	-13.645	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.027	-0.012	17.924	-0.294	-0.294	0.000	0.000	0.000	0.000
252	A	253	THR	0	0.019	0.010	14.658	-0.957	-0.957	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.000	0.009	15.449	1.209	1.209	0.000	0.000	0.000	0.000
254	A	255	VAL	0	-0.004	0.001	15.181	-1.250	-1.250	0.000	0.000	0.000	0.000
255	A	256	PHE	0	0.003	0.008	14.659	1.158	1.158	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.760	-0.852	17.480	-13.562	-13.562	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.007	0.014	19.829	0.363	0.363	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.034	-0.012	22.729	0.155	0.155	0.000	0.000	0.000	0.000
259	A	260	HIS	1	0.874	0.956	23.603	12.385	12.385	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.078	0.038	26.105	-0.343	-0.343	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.008	-0.028	26.949	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.016	0.018	27.980	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.036	0.001	30.771	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.881	-0.927	32.559	-8.822	-8.822	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.018	-0.026	29.748	0.161	0.161	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.028	-0.011	29.126	-0.121	-0.121	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.033	-0.009	28.503	0.297	0.297	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.842	0.920	29.581	8.943	8.943	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.043	0.033	27.431	0.144	0.144	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.002	0.000	28.397	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.007	0.017	25.924	0.113	0.113	0.000	0.000	0.000	0.000
272	A	273	ASN	0	0.023	0.025	25.815	-0.825	-0.825	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.011	0.008	20.719	-0.141	-0.141	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.007	-0.006	21.066	-0.736	-0.736	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.015	0.021	21.591	-0.538	-0.538	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.004	0.008	18.338	-0.411	-0.411	0.000	0.000	0.000	0.000
277	A	278	ILE	0	0.028	0.008	17.064	-1.003	-1.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.022	0.005	17.234	-0.797	-0.797	0.000	0.000	0.000	0.000
279	A	280	SER	0	-0.029	-0.030	18.157	-0.123	-0.123	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.005	0.000	13.318	-0.808	-0.808	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.009	0.008	13.763	-1.321	-1.321	0.000	0.000	0.000	0.000
282	A	283	MET	0	-0.052	-0.026	15.920	-0.257	-0.257	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.015	0.009	10.086	-0.308	-0.308	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.009	0.001	9.533	-1.444	-1.444	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.885	-0.935	12.483	-17.589	-17.589	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.031	-0.020	13.370	0.033	0.033	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.032	-0.016	8.313	-0.481	-0.481	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.007	0.019	10.687	-1.598	-1.598	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.818	-0.877	8.410	-30.531	-30.531	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.825	0.871	11.772	18.300	18.300	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.931	-0.961	14.726	-18.013	-18.013	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.094	0.040	12.102	0.858	0.858	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.010	0.009	14.028	0.811	0.811	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.917	0.959	15.798	15.954	15.954	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.830	0.925	13.815	19.593	19.593	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.029	0.015	14.545	0.666	0.666	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.814	-0.878	17.879	-12.282	-12.282	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.899	0.956	21.099	12.362	12.362	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.034	0.019	20.057	0.629	0.629	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.024	0.006	20.577	0.470	0.470	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.846	-0.921	23.140	-11.101	-11.101	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.014	-0.019	25.177	0.521	0.521	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.005	0.011	24.431	0.396	0.396	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.047	-0.013	26.367	0.422	0.422	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.964	-0.973	28.940	-9.197	-9.197	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.892	0.950	26.576	11.293	11.293	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.008	0.027	30.844	0.273	0.273	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.022	-0.013	27.896	-0.158	-0.158	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.855	0.907	29.148	8.945	8.945	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.008	-0.003	27.741	0.066	0.066	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.029	0.008	30.866	0.149	0.149	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.811	-0.871	30.192	-9.899	-9.899	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.058	-0.029	28.908	0.092	0.092	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.024	-0.015	33.451	0.110	0.110	0.000	0.000	0.000	0.000
315	A	316	GLY	0	-0.039	-0.014	34.218	0.181	0.181	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.926	-0.973	34.806	-8.471	-8.471	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.021	0.001	29.710	-0.058	-0.058	0.000	0.000	0.000	0.000
318	A	319	THR	0	0.050	0.009	27.927	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.027	-0.047	22.724	-0.090	-0.090	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.937	-0.954	22.787	-11.999	-11.999	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.020	0.013	23.567	-0.324	-0.324	0.000	0.000	0.000	0.000
322	A	323	PHE	0	-0.002	-0.005	23.319	-0.075	-0.075	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.019	-0.036	18.828	-0.482	-0.482	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.826	-0.909	19.790	-15.243	-15.243	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.042	0.036	22.079	-0.137	-0.137	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.004	-0.002	19.166	-0.098	-0.098	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.018	-0.015	16.874	-0.647	-0.647	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.988	-0.992	19.132	-11.921	-11.921	0.000	0.000	0.000	0.000
329	A	330	ALA	0	-0.035	-0.012	22.192	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.009	-0.013	14.762	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.893	0.942	16.839	15.703	15.703	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.105	-0.047	19.426	0.409	0.409	0.000	0.000	0.000	0.000
333	A	334	LEU	-1	-0.906	-0.928	19.051	-14.899	-14.899	0.000	0.000	0.000	0.000

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