FMO DATABASE

FMODB ID: 9R3G2

Calculation Name: 4ZJU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZJU

Chain ID: A

ChEMBL ID:

UniProt ID:

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3229805.801465
FMO2-HF: Nuclear repulsion	3132210.008387
FMO2-HF: Total energy	-97595.793078
FMO2-MP2: Total energy	-97879.840933

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-52.777	-50.043	3.471	-2.81	-3.395	-0.011

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / 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	5	LEU	0	-0.011	-0.010	2.948	-2.398	0.588	0.144	-1.541	-1.589	-0.011
5	A	7	ALA	0	0.009	0.014	2.401	0.719	0.315	3.327	-1.237	-1.686	0.000
6	A	8	GLY	0	-0.005	0.011	4.195	3.263	3.415	0.000	-0.032	-0.120	0.000
4	A	6	LEU	0	-0.049	-0.024	5.397	5.271	5.271	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.842	0.932	7.181	26.074	26.074	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.791	0.889	9.426	16.738	16.738	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.027	0.001	10.605	0.628	0.628	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.023	0.020	15.258	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.045	-0.024	16.524	0.248	0.248	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.056	0.032	20.427	0.401	0.401	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.052	0.014	24.236	0.016	0.016	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.050	-0.028	22.130	0.066	0.066	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.009	-0.002	25.405	0.330	0.330	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.038	-0.032	27.209	0.309	0.309	0.000	0.000	0.000	0.000
17	A	19	LYS	1	1.033	1.016	24.156	11.621	11.621	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.007	-0.003	24.619	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.017	0.000	25.128	0.302	0.302	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.073	0.028	23.119	-0.501	-0.501	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.029	0.013	21.582	-0.641	-0.641	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.039	-0.017	20.229	-0.668	-0.668	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.058	0.033	18.874	-0.791	-0.791	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.011	-0.015	17.079	-1.015	-1.015	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.006	0.013	15.748	-1.195	-1.195	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.027	-0.004	14.446	-0.889	-0.889	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.041	-0.010	13.025	-1.855	-1.855	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.007	-0.012	11.391	-2.232	-2.232	0.000	0.000	0.000	0.000
29	A	31	HIS	0	0.018	0.009	9.898	-2.570	-2.570	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.807	0.895	8.753	25.427	25.427	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.840	-0.909	6.576	-45.514	-45.514	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.016	-0.019	5.357	-5.501	-5.501	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.021	0.001	6.336	1.024	1.024	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.895	-0.950	9.130	-21.664	-21.664	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.056	-0.029	11.779	0.902	0.902	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.022	0.039	15.254	0.464	0.464	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.008	-0.010	17.594	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.033	0.017	21.999	0.240	0.240	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.017	-0.014	25.667	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.004	0.011	28.788	0.211	0.211	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.075	0.017	31.927	0.339	0.339	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.824	-0.921	33.438	-9.384	-9.384	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.913	0.955	34.296	7.752	7.752	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.027	-0.014	30.116	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.863	0.962	28.658	10.227	10.227	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.975	0.982	28.569	9.131	9.131	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.935	0.970	28.062	9.448	9.448	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.004	0.001	24.428	-0.451	-0.451	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.811	-0.904	23.930	-11.641	-11.641	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.938	-0.973	23.472	-11.602	-11.602	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.087	-0.064	22.075	-0.338	-0.338	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.011	0.018	19.656	-0.746	-0.746	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.843	-0.904	18.458	-15.628	-15.628	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.057	-0.027	18.276	-0.887	-0.887	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.046	-0.023	14.775	-0.678	-0.678	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.004	0.014	14.429	-1.055	-1.055	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.022	-0.022	15.682	0.471	0.471	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.890	0.912	17.644	14.433	14.433	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.027	0.008	17.216	0.737	0.737	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.009	-0.006	20.988	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.010	0.001	21.896	0.358	0.358	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.015	0.001	26.927	-0.134	-0.134	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.026	-0.037	28.661	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.868	-0.925	30.659	-8.706	-8.706	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.052	-0.040	30.232	0.050	0.050	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.021	-0.006	33.179	0.102	0.102	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.034	-0.013	35.668	0.276	0.276	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.850	-0.930	34.913	-8.313	-8.313	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.025	0.000	34.091	-0.242	-0.242	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.866	-0.932	32.704	-9.040	-9.040	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.039	-0.014	29.249	-0.429	-0.429	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.895	-0.955	29.292	-9.365	-9.365	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.077	-0.038	29.940	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.047	0.023	26.752	-0.270	-0.270	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.015	-0.018	22.600	-0.582	-0.582	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.003	0.005	25.414	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.841	-0.914	26.700	-10.270	-10.270	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.020	-0.001	19.400	-0.323	-0.323	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.016	0.000	21.747	-0.536	-0.536	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.755	0.876	23.572	10.235	10.235	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.046	-0.017	19.483	-0.412	-0.412	0.000	0.000	0.000	0.000
82	A	84	TRP	0	-0.051	-0.040	15.072	-0.791	-0.791	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.801	-0.880	16.972	-15.035	-15.035	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.026	0.005	17.523	0.248	0.248	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.077	-0.033	15.862	-0.853	-0.853	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.697	-0.848	11.497	-20.090	-20.090	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.050	0.012	14.411	0.201	0.201	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.035	-0.007	16.910	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.015	0.007	18.083	0.310	0.310	0.000	0.000	0.000	0.000
90	A	92	HIS	1	0.849	0.911	20.919	10.840	10.840	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.046	-0.037	23.600	0.210	0.210	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.001	-0.003	25.562	0.145	0.145	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.019	-0.021	29.133	0.033	0.033	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.051	-0.021	32.669	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.097	0.042	36.135	0.069	0.069	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.006	0.013	39.832	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.021	0.014	42.639	0.051	0.051	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.003	-0.013	43.536	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.012	-0.008	43.365	0.021	0.021	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.076	-0.040	39.653	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.967	-0.983	43.888	-6.733	-6.733	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.044	0.026	46.932	0.115	0.115	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.829	-0.923	48.853	-6.238	-6.238	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.002	-0.001	45.348	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.042	-0.018	49.005	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.931	-0.951	52.217	-5.702	-5.702	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.083	-0.033	47.816	0.023	0.023	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.081	-0.050	46.384	-0.208	-0.208	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.773	-0.871	48.529	-6.422	-6.422	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.946	0.956	48.034	5.920	5.920	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.896	-0.957	46.169	-6.908	-6.908	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.031	0.001	44.748	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.003	-0.008	43.328	-0.212	-0.212	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.861	0.937	41.316	7.166	7.166	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.007	-0.016	39.914	-0.231	-0.231	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.031	0.026	38.815	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.026	-0.036	37.387	-0.331	-0.331	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.864	-0.907	36.828	-8.124	-8.124	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.048	0.016	34.281	-0.268	-0.268	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.011	0.006	32.944	-0.437	-0.437	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.025	-0.004	32.258	-0.303	-0.303	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.005	0.015	32.762	-0.260	-0.260	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.059	0.006	31.404	-0.272	-0.272	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.021	-0.016	24.625	-0.285	-0.285	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.014	0.004	28.650	-0.233	-0.233	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.026	-0.001	30.853	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	129	MET	0	0.018	-0.004	24.810	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.008	0.008	25.899	-0.273	-0.273	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.903	0.950	26.839	8.661	8.661	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.017	0.010	28.297	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.003	0.004	22.885	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.859	0.939	23.296	9.686	9.686	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.033	0.013	23.652	-0.287	-0.287	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.002	0.006	20.210	-0.319	-0.319	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.021	0.003	18.907	-0.695	-0.695	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.014	-0.040	19.111	-0.367	-0.367	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.030	0.001	19.104	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.785	0.875	10.739	19.066	19.066	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.032	0.003	15.032	-0.905	-0.905	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.000	0.019	15.965	-0.503	-0.503	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.116	-0.056	15.978	0.457	0.457	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.016	0.011	18.743	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.007	0.005	18.915	0.037	0.037	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.008	0.012	21.771	0.153	0.153	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.002	0.004	22.909	-0.203	-0.203	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.021	-0.043	26.485	0.493	0.493	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.004	-0.011	29.437	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.042	0.014	32.186	0.439	0.439	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.032	-0.014	34.620	0.206	0.206	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.074	-0.046	34.050	0.251	0.251	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.913	-0.952	35.308	-8.184	-8.184	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.863	0.938	37.440	8.376	8.376	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.025	0.018	40.042	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.006	0.013	37.102	0.030	0.030	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.015	-0.028	40.937	0.095	0.095	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.049	-0.029	41.281	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.043	0.031	34.281	-0.180	-0.180	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.020	0.002	40.795	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.063	0.032	42.018	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.012	-0.004	34.844	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.022	0.015	37.409	-0.246	-0.246	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.030	-0.003	38.249	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.034	0.020	36.949	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.843	0.923	30.493	9.585	9.585	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.085	0.036	34.050	-0.207	-0.207	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.065	-0.019	35.859	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.027	-0.012	29.315	-0.141	-0.141	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.795	-0.869	30.694	-9.717	-9.717	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.033	-0.011	31.931	-0.097	-0.097	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.019	0.006	32.276	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.026	-0.010	26.621	-0.144	-0.144	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.992	1.006	28.563	8.926	8.926	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.009	-0.007	30.828	0.024	0.024	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.014	-0.011	27.779	0.028	0.028	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.006	0.007	26.382	-0.157	-0.157	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.037	-0.020	27.397	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.082	-0.028	30.182	0.089	0.089	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.010	-0.007	25.194	0.055	0.055	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.051	0.039	24.371	-0.319	-0.319	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.046	-0.025	24.648	-0.185	-0.185	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.848	-0.903	23.534	-10.498	-10.498	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.003	0.000	20.632	-0.434	-0.434	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.056	-0.018	19.938	-0.533	-0.533	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.824	0.923	15.667	16.178	16.178	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.013	-0.010	21.327	-0.289	-0.289	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.003	-0.008	20.625	0.650	0.650	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.002	-0.010	23.817	0.007	0.007	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.001	0.010	20.554	-0.250	-0.250	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.015	0.001	25.007	0.296	0.296	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.005	0.000	26.668	-0.174	-0.174	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.027	0.007	28.122	0.454	0.454	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.056	-0.017	30.146	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.049	0.021	26.165	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.888	0.941	30.450	9.252	9.252	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.053	0.030	28.540	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.007	-0.009	30.756	0.319	0.319	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.032	0.015	32.753	0.311	0.311	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.014	0.024	34.486	0.260	0.260	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.038	-0.021	36.210	0.228	0.228	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.022	0.009	37.721	0.151	0.151	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.050	0.031	39.623	0.270	0.270	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.922	0.950	41.235	7.065	7.065	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.007	-0.002	43.332	0.008	0.008	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.072	0.027	33.829	0.014	0.014	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.923	0.960	38.521	7.414	7.414	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.932	0.966	39.505	7.037	7.037	0.000	0.000	0.000	0.000
207	A	209	MET	0	0.006	0.026	36.125	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.024	0.008	33.462	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.842	-0.933	36.865	-8.114	-8.114	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.051	-0.021	39.265	0.068	0.068	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.003	-0.020	33.026	0.031	0.031	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.913	-0.958	33.763	-9.438	-9.438	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.954	0.983	35.933	7.534	7.534	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.023	0.021	38.405	0.025	0.025	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.032	0.015	33.230	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.023	-0.004	33.033	0.060	0.060	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.032	-0.018	27.714	0.028	0.028	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.778	0.897	31.827	8.483	8.483	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.829	0.885	24.784	12.191	12.191	0.000	0.000	0.000	0.000
220	A	222	ASN	0	-0.005	0.008	30.874	0.041	0.041	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.004	0.008	26.125	-0.242	-0.242	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.029	-0.045	22.275	0.237	0.237	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.011	-0.007	21.712	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.812	-0.889	18.264	-15.318	-15.318	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.817	-0.857	18.594	-14.001	-14.001	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.018	0.003	20.359	-0.343	-0.343	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.039	0.022	18.287	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	230	ASN	0	0.026	-0.002	14.562	-2.418	-2.418	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.006	0.019	16.028	-0.578	-0.578	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.018	-0.003	17.817	0.081	0.081	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.002	0.005	10.162	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	234	PHE	0	0.003	0.000	13.323	-0.584	-0.584	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.024	0.018	14.987	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	236	CYS	0	-0.027	-0.013	13.629	0.756	0.756	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.053	-0.027	10.750	-0.907	-0.907	0.000	0.000	0.000	0.000
236	A	238	PRO	0	0.027	-0.008	8.625	1.294	1.294	0.000	0.000	0.000	0.000
237	A	239	TRP	0	-0.005	-0.002	9.698	0.971	0.971	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.002	0.024	14.160	1.014	1.014	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.011	-0.016	15.077	1.056	1.056	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.004	-0.002	16.917	0.615	0.615	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.035	-0.008	19.622	0.559	0.559	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.051	0.010	21.058	-0.489	-0.489	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.004	0.002	23.800	0.324	0.324	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.923	-0.953	24.217	-10.790	-10.790	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.058	-0.032	25.677	-0.252	-0.252	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.051	0.027	21.323	0.156	0.156	0.000	0.000	0.000	0.000
247	A	249	TYR	0	0.021	0.002	25.343	0.011	0.011	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.035	-0.017	22.945	-0.383	-0.383	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.719	-0.868	26.167	-10.201	-10.201	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.003	0.001	28.442	0.338	0.338	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.055	0.027	29.795	0.179	0.179	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.055	-0.013	32.003	0.350	0.350	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.044	-0.056	31.411	0.408	0.408	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.058	-0.030	33.461	0.234	0.234	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.019	0.004	36.275	0.224	0.224	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.000	0.001	39.329	0.040	0.040	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.037	-0.032	42.722	0.172	0.172	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.034	-0.030	41.774	-0.135	-0.135	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.034	-0.014	43.559	0.216	0.216	0.000	0.000	0.000	0.000
260	A	262	SER	-1	-0.894	-0.924	44.820	-7.281	-7.281	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)