FMO DATABASE

FMODB ID: 4G2NN

Calculation Name: 1QOR-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QOR

Chain ID: A

ChEMBL ID:

UniProt ID: P28304

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4736411.99619
FMO2-HF: Nuclear repulsion	4615643.758057
FMO2-HF: Total energy	-120768.238134
FMO2-MP2: Total energy	-121128.546317

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.
-156.137	-150.332	25.367	-16.673	-14.497	-0.19

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 : 0.709 / q_NPA : 0.846

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	0.872	0.922	3.819	38.334	39.430	-0.016	-0.435	-0.644	0.001
19	A	20	GLU	-1	-0.761	-0.865	1.742	-136.925	-137.330	14.840	-8.874	-5.561	-0.110
20	A	21	PHE	0	-0.037	-0.020	2.655	9.871	12.288	0.376	-1.130	-1.663	-0.007
21	A	22	THR	0	0.029	0.010	1.855	-39.324	-39.422	7.809	-4.499	-3.211	-0.063
22	A	23	PRO	0	-0.033	-0.020	2.330	6.322	6.776	1.411	-0.542	-1.323	0.000
23	A	24	ALA	0	0.037	0.029	4.891	2.179	2.209	-0.001	-0.005	-0.024	0.000
96	A	97	SER	0	0.059	0.024	2.669	-3.591	-2.113	0.683	-0.910	-1.251	-0.010
97	A	98	VAL	0	-0.060	-0.030	2.765	1.405	2.191	0.266	-0.273	-0.779	-0.001
98	A	99	HIS	0	-0.011	0.008	4.413	-4.126	-4.079	-0.001	-0.005	-0.041	0.000
4	A	5	ILE	0	-0.028	-0.006	6.599	1.168	1.168	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.838	-0.904	10.289	-28.188	-28.188	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.025	0.012	12.710	0.692	0.692	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.002	-0.026	13.470	1.604	1.604	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.921	0.970	18.098	14.039	14.039	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.020	0.007	20.907	-0.294	-0.294	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.017	-0.016	23.317	0.294	0.294	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.026	0.024	24.207	0.058	0.058	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.011	-0.028	21.122	-0.613	-0.613	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.821	-0.908	19.861	-14.279	-14.279	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.092	-0.030	19.528	-0.471	-0.471	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.070	-0.024	15.164	-0.877	-0.877	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.011	0.005	13.132	-0.429	-0.429	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.001	-0.010	9.160	-0.988	-0.988	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.002	0.003	7.332	0.895	0.895	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.802	-0.896	8.687	-26.108	-26.108	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.059	-0.011	11.059	0.469	0.469	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.050	0.019	13.064	0.982	0.982	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.928	-0.967	16.445	-12.941	-12.941	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.009	-0.005	19.439	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.885	-0.941	13.908	-19.686	-19.686	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.024	-0.017	13.986	0.467	0.467	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.016	-0.019	7.612	-1.421	-1.421	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.004	-0.013	9.232	1.466	1.466	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.852	-0.917	6.858	-31.118	-31.118	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.018	-0.006	7.197	4.977	4.977	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.826	0.899	8.803	25.129	25.129	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.004	0.010	11.598	0.656	0.656	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.013	-0.002	8.747	0.110	0.110	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.032	0.019	13.275	0.747	0.747	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.030	-0.004	16.274	-0.333	-0.333	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.048	-0.050	18.196	1.650	1.650	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.075	0.026	20.883	-0.218	-0.218	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.010	0.015	20.577	0.171	0.171	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.740	-0.857	17.833	-16.662	-16.662	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.023	-0.018	19.796	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.001	0.014	22.583	0.248	0.248	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.010	0.016	18.696	0.193	0.193	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.787	0.876	18.826	14.305	14.305	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.053	-0.056	20.735	0.224	0.224	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.022	0.013	23.859	0.344	0.344	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.068	-0.020	25.229	0.445	0.445	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.061	-0.046	24.165	0.562	0.562	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.042	0.026	23.310	-0.616	-0.616	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.004	0.003	18.836	0.101	0.101	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.023	-0.026	18.880	0.353	0.353	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.014	0.014	17.605	0.457	0.457	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.052	-0.009	18.189	-0.483	-0.483	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.037	0.008	14.381	0.573	0.573	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.037	-0.008	14.730	0.057	0.057	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.026	0.023	11.838	-0.863	-0.863	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.004	-0.005	12.205	2.028	2.028	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.067	0.044	12.621	-1.333	-1.333	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.043	-0.034	14.102	-0.744	-0.744	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.777	-0.884	15.455	-14.132	-14.132	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.010	0.005	11.795	-0.793	-0.793	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.011	0.016	13.566	1.022	1.022	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.032	0.011	11.748	-1.364	-1.364	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.020	0.000	11.685	1.608	1.608	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.004	0.011	11.366	-1.915	-1.915	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.003	0.005	8.160	1.364	1.364	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.830	0.904	8.856	27.766	27.766	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.017	-0.012	12.650	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.050	0.050	15.886	0.055	0.055	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.017	-0.009	17.793	0.413	0.413	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.049	0.032	21.193	0.690	0.690	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.022	0.005	18.717	0.671	0.671	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.796	0.881	21.843	12.408	12.408	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.044	-0.032	21.625	0.319	0.319	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.001	0.016	17.656	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.854	0.921	18.977	13.122	13.122	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.054	0.019	14.938	-0.417	-0.417	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.008	-0.004	15.235	0.836	0.836	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.833	-0.906	16.847	-13.853	-13.853	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.803	0.904	16.187	12.935	12.935	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.005	-0.005	14.584	0.887	0.887	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.014	0.009	15.931	-0.752	-0.752	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.003	-0.018	10.171	0.535	0.535	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.045	0.016	16.830	-0.259	-0.259	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.047	-0.028	18.566	0.163	0.163	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.032	0.019	13.841	0.242	0.242	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.036	0.019	13.917	0.648	0.648	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.037	-0.013	13.779	-0.751	-0.751	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.007	-0.009	10.652	-0.761	-0.761	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.008	0.029	9.140	-2.481	-2.481	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.045	-0.034	9.768	-0.499	-0.499	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.005	-0.026	4.855	-2.206	-2.206	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.024	0.012	7.416	-0.280	-0.280	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.027	-0.021	10.617	0.829	0.829	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.030	0.022	14.001	0.349	0.349	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.042	0.015	17.665	0.233	0.233	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.889	-0.947	18.959	-12.067	-12.067	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.788	0.894	18.902	12.644	12.644	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.007	0.009	16.781	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.003	0.003	18.755	0.783	0.783	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.039	0.017	19.747	-0.626	-0.626	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.002	-0.003	18.201	0.478	0.478	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.027	0.009	21.734	0.029	0.029	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.023	-0.026	23.929	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.000	0.005	24.595	-0.203	-0.203	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.004	0.031	22.318	0.037	0.037	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.051	0.019	20.934	-0.710	-0.710	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.070	0.003	15.455	0.023	0.023	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.828	-0.908	17.459	-15.516	-15.516	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.002	-0.004	18.706	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.025	0.032	18.924	0.287	0.287	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.002	-0.002	15.919	0.175	0.175	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.009	0.014	17.856	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.060	-0.059	20.914	0.717	0.717	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.088	0.060	19.498	0.475	0.475	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.004	-0.003	19.443	0.573	0.573	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.810	0.909	20.453	14.525	14.525	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.051	0.019	24.953	0.491	0.491	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.019	0.013	23.084	0.508	0.508	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.059	-0.047	25.798	0.382	0.382	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.046	-0.019	28.313	0.390	0.390	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.060	0.035	30.129	0.383	0.383	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.038	0.009	28.351	0.217	0.217	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.042	-0.008	31.564	0.348	0.348	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.007	0.011	34.366	0.298	0.298	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.819	0.901	35.425	8.033	8.033	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.903	0.967	34.083	8.599	8.599	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.031	-0.020	35.419	0.067	0.067	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.069	-0.076	37.592	0.223	0.223	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.829	-0.881	39.371	-7.272	-7.272	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.012	0.005	39.760	0.181	0.181	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.798	0.891	42.329	6.892	6.892	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.075	0.028	45.079	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.893	-0.947	46.411	-6.137	-6.137	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.837	-0.895	45.158	-6.767	-6.767	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.015	-0.005	45.502	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.010	-0.013	38.592	0.021	0.021	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.003	0.016	41.111	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.035	0.004	32.649	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.036	0.008	36.347	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.037	-0.014	32.409	-0.247	-0.247	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.013	0.005	32.764	-0.301	-0.301	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.024	0.013	33.120	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.028	0.023	29.180	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.008	0.006	25.833	0.192	0.192	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.012	0.005	26.751	0.062	0.062	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.016	0.014	28.642	0.243	0.243	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.024	0.017	29.850	0.289	0.289	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.031	0.029	26.074	0.139	0.139	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.005	-0.001	30.724	0.243	0.243	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.071	-0.035	33.622	0.323	0.323	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.026	-0.003	30.936	0.333	0.333	0.000	0.000	0.000	0.000
159	A	160	TRP	0	0.056	0.015	29.886	0.090	0.090	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.001	-0.009	35.464	0.203	0.203	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.936	0.983	38.558	7.999	7.999	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.014	-0.006	37.317	0.187	0.187	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.017	-0.007	38.305	0.097	0.097	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.016	0.020	41.212	0.186	0.186	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.024	-0.002	41.879	0.186	0.186	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.808	0.900	43.158	6.311	6.311	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.006	0.011	37.186	0.058	0.058	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.016	0.004	41.831	0.039	0.039	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.047	0.009	39.280	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.012	-0.010	38.539	0.085	0.085	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.047	-0.034	36.528	-0.303	-0.303	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.026	0.004	36.497	0.146	0.146	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.049	0.021	36.469	0.081	0.081	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.091	0.044	39.026	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.009	0.002	35.905	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.894	0.957	31.004	9.706	9.706	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.032	0.018	36.465	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.041	0.014	39.501	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.050	-0.057	34.216	0.054	0.054	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.042	0.026	36.152	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.013	0.000	37.144	0.023	0.023	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.885	0.966	35.727	8.614	8.614	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.027	-0.005	34.575	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.035	-0.044	36.334	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.019	-0.002	39.055	0.092	0.092	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.013	0.006	40.472	0.095	0.095	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.003	-0.010	43.952	0.149	0.149	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.030	-0.021	40.332	-0.198	-0.198	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.027	0.034	42.651	0.138	0.138	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.036	-0.003	41.552	-0.323	-0.323	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.014	-0.013	36.023	0.050	0.050	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.775	0.886	38.390	7.961	7.961	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.903	-0.941	42.663	-7.128	-7.128	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.835	-0.902	45.579	-6.609	-6.609	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.849	-0.920	46.659	-6.411	-6.411	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.017	-0.033	42.901	0.012	0.012	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.009	0.005	46.789	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.813	-0.894	49.548	-5.713	-5.713	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.865	0.918	48.433	6.389	6.389	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.021	0.016	45.955	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.810	0.897	49.261	5.840	5.840	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.866	-0.908	52.824	-5.796	-5.796	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.048	-0.022	47.617	0.051	0.051	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.065	-0.054	49.703	0.026	0.026	0.000	0.000	0.000	0.000
205	A	206	GLY	0	-0.002	-0.001	52.226	0.069	0.069	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.020	-0.017	55.355	0.099	0.099	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.881	0.942	53.433	5.807	5.807	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.892	0.955	50.595	6.035	6.035	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.003	0.019	44.797	0.021	0.021	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.939	0.985	46.139	6.582	6.582	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.002	-0.003	40.925	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.025	0.008	40.402	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	214	TYR	0	0.004	-0.006	35.894	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.736	-0.847	36.640	-8.296	-8.296	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.028	0.027	31.164	-0.096	-0.096	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.021	-0.007	31.919	-0.356	-0.356	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.085	0.051	34.320	-0.127	-0.127	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.839	0.914	36.167	8.638	8.638	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.787	-0.892	37.687	-8.089	-8.089	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.076	-0.064	38.609	0.166	0.166	0.000	0.000	0.000	0.000
221	A	222	TRP	0	0.044	0.031	40.606	0.098	0.098	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.834	-0.931	42.055	-6.874	-6.874	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.889	0.936	41.892	7.395	7.395	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.007	-0.029	40.544	0.112	0.112	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.002	0.000	43.738	0.081	0.081	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.832	-0.904	46.229	-6.162	-6.162	0.000	0.000	0.000	0.000
227	A	228	CYS	0	-0.054	-0.016	45.611	0.133	0.133	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.046	-0.010	44.426	0.022	0.022	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.056	-0.027	48.441	0.137	0.137	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.991	0.980	50.665	5.460	5.460	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.900	0.955	50.569	5.853	5.853	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	0.021	48.045	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.059	-0.031	41.094	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.000	0.013	39.505	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.027	0.000	35.635	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.005	0.003	36.146	-0.188	-0.188	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.070	0.006	30.226	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.050	-0.023	29.990	-0.435	-0.435	0.000	0.000	0.000	0.000
239	A	240	ASN	0	0.013	0.015	28.961	0.611	0.611	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.032	-0.018	29.797	-0.226	-0.226	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.057	-0.024	30.786	0.024	0.024	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.057	0.031	32.234	0.220	0.220	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.007	-0.009	32.604	0.104	0.104	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.001	0.000	34.197	0.143	0.143	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.026	-0.020	36.766	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.026	0.010	39.560	0.105	0.105	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.019	0.008	41.621	0.180	0.180	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.057	0.033	44.472	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.071	0.013	44.396	0.037	0.037	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.013	0.015	47.963	0.057	0.057	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.009	0.003	46.782	0.109	0.109	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.013	0.004	44.972	0.024	0.024	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.017	-0.002	49.118	0.078	0.078	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.010	-0.002	52.725	0.036	0.036	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.841	0.922	49.014	6.424	6.424	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.007	0.009	52.090	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.048	-0.043	52.122	0.012	0.012	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.031	-0.004	47.137	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.006	0.001	44.659	0.019	0.019	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.001	-0.005	40.348	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.010	-0.004	37.684	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.852	0.921	30.107	9.751	9.751	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.013	0.013	32.632	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.005	-0.016	27.485	-0.100	-0.100	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.084	0.038	23.519	0.225	0.225	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.004	-0.005	24.716	0.084	0.084	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.013	0.008	27.154	0.131	0.131	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.024	-0.017	29.687	0.434	0.434	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.035	-0.001	25.551	0.141	0.141	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.030	-0.020	26.349	-0.497	-0.497	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.009	-0.014	27.033	-0.406	-0.406	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.879	0.944	21.980	11.934	11.934	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.835	-0.920	26.888	-10.194	-10.194	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.790	-0.863	29.454	-9.596	-9.596	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.011	-0.001	21.947	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.042	-0.011	26.525	-0.297	-0.297	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.852	-0.921	27.834	-9.047	-9.047	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.027	-0.010	28.158	0.093	0.093	0.000	0.000	0.000	0.000
279	A	280	SER	0	-0.023	-0.043	25.013	-0.270	-0.270	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.064	-0.034	27.002	-0.306	-0.306	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.939	-0.963	29.965	-8.518	-8.518	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.023	0.003	25.029	0.072	0.072	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.003	-0.024	22.376	-0.107	-0.107	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.017	0.001	27.878	0.129	0.129	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.038	0.028	31.461	0.169	0.169	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.011	0.003	25.291	0.055	0.055	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.024	-0.013	28.761	0.053	0.053	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.055	-0.043	30.024	0.192	0.192	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.012	0.010	31.847	0.237	0.237	0.000	0.000	0.000	0.000
290	A	291	VAL	0	-0.049	-0.013	32.854	0.142	0.142	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.047	-0.026	29.725	0.106	0.106	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.884	0.927	29.754	8.744	8.744	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.017	-0.006	24.837	0.059	0.059	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.863	-0.918	24.393	-11.646	-11.646	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.038	-0.019	21.102	0.282	0.282	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.016	0.008	23.897	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.755	-0.885	21.558	-14.047	-14.047	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.043	-0.019	21.943	-0.419	-0.419	0.000	0.000	0.000	0.000
299	A	300	GLN	0	-0.076	-0.054	22.362	0.341	0.341	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.810	0.904	18.056	14.059	14.059	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.010	-0.009	16.475	0.509	0.509	0.000	0.000	0.000	0.000
302	A	303	PRO	0	0.044	0.020	12.631	-0.792	-0.792	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.033	0.033	6.720	0.786	0.786	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.888	0.914	10.198	21.076	21.076	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.794	-0.869	11.619	-17.588	-17.588	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.024	0.005	13.540	1.485	1.485	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.007	0.006	15.555	0.307	0.307	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.887	0.924	18.027	16.913	16.913	0.000	0.000	0.000	0.000
309	A	310	ALA	0	-0.001	0.002	17.739	0.799	0.799	0.000	0.000	0.000	0.000
310	A	311	HIS	0	0.001	0.002	17.754	1.157	1.157	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.846	-0.916	21.271	-13.118	-13.118	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.007	0.008	22.703	0.740	0.740	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.027	-0.004	22.301	0.538	0.538	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.824	-0.912	24.728	-12.077	-12.077	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.063	-0.043	27.061	0.558	0.558	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.865	0.925	28.827	9.602	9.602	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.008	0.004	28.503	0.347	0.347	0.000	0.000	0.000	0.000
318	A	319	THR	0	0.019	0.029	24.527	0.240	0.240	0.000	0.000	0.000	0.000
319	A	320	GLN	0	-0.029	-0.029	27.882	0.638	0.638	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.011	0.021	27.653	-0.242	-0.242	0.000	0.000	0.000	0.000
321	A	322	SER	0	-0.022	-0.044	22.327	0.045	0.045	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.005	0.003	20.551	0.346	0.346	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.017	-0.004	16.356	-0.115	-0.115	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.034	-0.011	12.443	0.206	0.206	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.001	-0.009	12.350	0.186	0.186	0.000	0.000	0.000	0.000
326	A	327	PRO	-1	-0.930	-0.955	6.972	-31.470	-31.470	0.000	0.000	0.000	0.000

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