FMO DATABASE

FMODB ID: GVKR1

Calculation Name: 5XTD-i-Other547

Preferred Name: Mitochondrial complex I (NADH dehydrogenase)

Target Type: PROTEIN COMPLEX

Ligand Name: cardiolipin | nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | (9r,11s)-9-({[(1s)-1-hydroxyhexadecyl]oxy}methyl)-2,2-dimethyl-5,7,10-trioxa-2lambda~5~-aza-6lambda~5~-phosphaoctacosane-6,6,11-triol | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine | flavin mononucleotide | s-[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate | iron/sulfur cluster | fe2/s2 (inorganic) cluster

Ligand 3-letter code: CDL | NDP | PLX | PEE | FMN | 8Q1 | SF4 | FES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5XTD

Chain ID: i

ChEMBL ID: CHEMBL2363065

UniProt ID: O14561

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5607021.213073
FMO2-HF: Nuclear repulsion	5468329.651749
FMO2-HF: Total energy	-138691.561324
FMO2-MP2: Total energy	-139085.972279

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:1:MET)

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

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.
154.99	155.774	7.734	-2.305	-6.212	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.920

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	3	PRO	0	0.041	0.017	3.586	-8.162	-6.920	0.005	-0.509	-0.738	-0.001
5	A	5	ALA	0	0.025	0.018	4.216	3.080	3.202	-0.001	-0.013	-0.108	0.000
6	A	6	GLN	0	-0.028	-0.010	3.921	-6.326	-5.910	0.000	-0.133	-0.283	-0.001
43	A	43	VAL	0	-0.091	-0.035	4.890	-9.133	-9.039	-0.001	-0.002	-0.090	0.000
45	A	45	THR	0	-0.009	0.000	4.695	-1.564	-1.410	-0.001	-0.020	-0.133	0.000
46	A	46	LYS	1	0.884	0.939	2.952	51.672	52.506	0.037	-0.178	-0.693	-0.001
48	A	48	MET	0	0.017	0.020	2.823	-2.475	-4.553	7.695	-1.450	-4.167	-0.013
4	A	4	LEU	0	0.053	0.013	5.520	2.430	2.430	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.038	0.020	6.184	2.597	2.597	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.058	0.055	9.095	2.057	2.057	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.008	0.020	4.900	0.653	0.653	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.010	-0.009	7.051	-0.927	-0.927	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.007	-0.010	10.992	2.191	2.191	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.017	-0.004	11.723	1.249	1.249	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.038	-0.018	10.492	0.980	0.980	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.002	0.002	14.241	1.202	1.202	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.032	0.006	16.885	1.017	1.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.009	0.004	17.321	0.853	0.853	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.003	-0.016	18.617	0.336	0.336	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	0.008	20.403	0.734	0.734	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.016	-0.005	21.062	0.654	0.654	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.057	-0.034	22.881	0.568	0.568	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.004	0.003	25.460	0.483	0.483	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.043	-0.016	25.605	0.403	0.403	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.047	-0.007	28.013	0.252	0.252	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.045	0.019	29.681	0.050	0.050	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.033	0.019	31.971	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.108	0.030	30.873	-0.535	-0.535	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.009	0.004	27.365	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.020	-0.016	26.771	-0.457	-0.457	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.016	0.007	25.559	-0.558	-0.558	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.020	-0.010	24.630	-0.631	-0.631	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.037	0.010	22.328	-0.630	-0.630	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.010	0.012	21.043	-0.783	-0.783	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.007	-0.018	19.809	-0.968	-0.968	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.903	-0.944	19.149	-16.451	-16.451	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.029	-0.015	16.473	-1.343	-1.343	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.040	-0.015	15.021	-0.848	-0.848	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.048	0.012	15.003	-1.335	-1.335	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.014	-0.006	13.786	-1.829	-1.829	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.005	0.010	10.809	-2.254	-2.254	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.016	-0.017	9.513	-3.864	-3.864	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.026	0.027	9.317	-2.149	-2.149	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.016	-0.006	5.040	-2.193	-2.193	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.000	0.009	6.613	-0.951	-0.951	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.936	0.945	4.881	33.636	33.636	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.011	0.020	6.192	2.575	2.575	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.091	0.043	9.951	-0.620	-0.620	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.986	0.978	12.421	16.700	16.700	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.035	-0.008	8.037	0.820	0.820	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.054	0.003	8.519	-0.762	-0.762	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.847	-0.884	10.199	-15.766	-15.766	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.015	0.010	12.518	0.740	0.740	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.001	-0.008	9.906	0.614	0.614	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.033	0.022	12.037	0.580	0.580	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.834	0.896	15.069	16.182	16.182	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.004	-0.008	13.879	0.850	0.850	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.008	-0.003	14.535	0.493	0.493	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.032	0.011	16.375	0.706	0.706	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.007	-0.011	19.762	0.511	0.511	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.039	0.014	17.348	1.217	1.217	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.046	0.052	19.495	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.014	-0.010	21.079	0.658	0.658	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.015	0.005	23.777	0.420	0.420	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.004	22.529	0.417	0.417	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.026	0.007	24.676	0.291	0.291	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	0.000	27.192	0.447	0.447	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.010	0.003	26.227	0.366	0.366	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.022	0.017	27.614	0.351	0.351	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.013	0.016	30.575	0.316	0.316	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.002	-0.005	32.807	0.336	0.336	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	0.005	30.424	0.297	0.297	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.003	33.201	0.260	0.260	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.011	0.003	36.333	0.286	0.286	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.005	-0.012	37.743	0.417	0.417	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.058	-0.017	38.389	0.101	0.101	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.025	-0.011	40.158	0.111	0.111	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.030	-0.008	42.506	0.216	0.216	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.012	42.190	0.152	0.152	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.031	0.012	42.637	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.048	-0.017	40.517	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.077	0.028	33.434	-0.322	-0.322	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.043	-0.017	35.582	-0.246	-0.246	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.019	-0.001	31.735	0.100	0.100	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.066	-0.038	35.733	0.230	0.230	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.069	0.032	37.797	-0.318	-0.318	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.016	-0.016	40.044	0.119	0.119	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.000	0.001	36.392	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.031	0.015	39.780	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.021	0.014	42.434	0.169	0.169	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.041	0.021	40.652	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.023	-0.004	36.973	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.003	0.001	35.962	-0.292	-0.292	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.003	0.000	35.909	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.018	-0.005	33.685	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.033	0.020	31.200	-0.397	-0.397	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.003	0.010	30.969	-0.377	-0.377	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.014	-0.003	31.278	-0.274	-0.274	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.008	0.010	27.674	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.005	0.002	25.762	-0.625	-0.625	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.010	0.009	26.738	-0.388	-0.388	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.040	-0.017	24.893	-0.390	-0.390	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.898	0.934	19.716	14.469	14.469	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.010	0.000	22.024	-0.637	-0.637	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.028	-0.001	23.887	-0.333	-0.333	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.004	0.004	24.642	0.254	0.254	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.021	0.003	28.434	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.014	0.005	30.650	0.172	0.172	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.031	-0.005	26.341	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.045	0.024	25.254	-0.519	-0.519	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.034	-0.032	24.683	-0.414	-0.414	0.000	0.000	0.000	0.000
114	A	114	TRP	0	0.044	0.038	18.041	-0.762	-0.762	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.026	0.023	19.770	-0.904	-0.904	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.033	0.018	19.948	-0.798	-0.798	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.904	-0.950	18.775	-13.998	-13.998	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.019	-0.007	14.286	-1.028	-1.028	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.004	0.002	14.755	-1.379	-1.379	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.006	0.013	15.957	-0.506	-0.506	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.038	-0.025	14.348	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.007	0.009	10.894	-1.116	-1.116	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.049	-0.026	8.014	1.629	1.629	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.039	0.012	11.300	-0.365	-0.365	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.033	0.017	10.027	1.237	1.237	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.024	-0.013	8.981	0.170	0.170	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.073	0.029	11.013	1.161	1.161	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.007	14.612	1.023	1.023	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.005	0.011	10.975	0.661	0.661	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.013	0.004	14.309	0.750	0.750	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.031	-0.022	15.826	0.964	0.964	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.003	-0.005	17.993	0.758	0.758	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.011	-0.002	16.263	0.412	0.412	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.013	-0.017	13.923	1.354	1.354	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.869	0.942	18.388	14.821	14.821	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	0.000	20.646	0.613	0.613	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.082	0.050	21.457	0.522	0.522	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.022	-0.024	21.990	0.598	0.598	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.025	0.006	25.040	0.503	0.503	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.044	-0.020	26.362	0.503	0.503	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.043	0.017	26.671	0.377	0.377	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.034	-0.026	29.588	0.388	0.388	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.020	-0.011	31.251	0.316	0.316	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.008	-0.009	30.148	0.291	0.291	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.007	-0.001	33.604	0.254	0.254	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.030	-0.001	36.127	0.225	0.225	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.047	0.010	37.340	0.129	0.129	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.018	0.003	39.508	0.152	0.152	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.011	-0.015	35.564	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.031	-0.013	39.150	0.072	0.072	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.085	0.024	40.888	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.020	0.023	41.126	-0.168	-0.168	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.017	0.019	36.197	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.055	0.019	34.987	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.017	0.012	36.670	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.041	-0.014	38.711	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.027	-0.022	32.868	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.023	0.018	33.953	-0.153	-0.153	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.032	0.020	34.867	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.019	0.015	34.289	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.047	-0.041	30.660	-0.247	-0.247	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.044	0.022	32.051	-0.246	-0.246	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.018	0.006	34.166	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.010	-0.007	31.171	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.004	-0.014	29.668	-0.235	-0.235	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.029	-0.036	30.592	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.011	-0.011	33.587	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.018	0.004	30.713	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.012	-0.005	29.213	-0.263	-0.263	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.028	-0.008	30.136	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.054	-0.016	31.105	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.020	0.006	26.677	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.056	0.020	27.792	-0.114	-0.114	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.033	-0.030	21.698	-0.834	-0.834	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.052	0.026	22.198	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.838	0.905	16.150	18.443	18.443	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.864	0.942	20.510	13.575	13.575	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.033	0.033	23.149	0.185	0.185	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.019	0.014	21.436	0.224	0.224	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.014	0.029	21.275	0.128	0.128	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.035	0.027	22.976	0.095	0.095	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.033	-0.015	25.283	0.320	0.320	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.024	-0.032	23.375	0.157	0.157	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.003	0.007	25.270	0.181	0.181	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.068	-0.034	27.380	0.383	0.383	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.017	0.001	27.771	0.397	0.397	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.008	0.000	25.570	0.024	0.024	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.051	0.030	28.693	0.202	0.202	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.027	-0.038	32.178	0.316	0.316	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.052	-0.013	26.901	0.074	0.074	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.011	-0.018	30.232	0.100	0.100	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.019	-0.005	33.133	0.217	0.217	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.019	0.007	36.117	0.237	0.237	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.006	0.005	32.461	0.157	0.157	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.014	-0.009	36.780	0.053	0.053	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.053	-0.014	40.203	0.230	0.230	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.025	-0.022	40.067	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.028	0.025	35.289	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.065	0.057	34.859	-0.499	-0.499	0.000	0.000	0.000	0.000
200	A	200	MET	0	0.052	0.031	35.250	-0.252	-0.252	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.100	-0.055	32.557	-0.301	-0.301	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.057	0.025	30.225	-0.432	-0.432	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.040	0.035	30.667	-0.329	-0.329	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.024	-0.031	30.402	0.033	0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.002	25.464	-0.363	-0.363	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.004	-0.017	26.883	-0.432	-0.432	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.035	0.020	27.272	-0.364	-0.364	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.021	-0.021	22.438	-0.248	-0.248	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.011	0.015	21.667	-0.584	-0.584	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.027	0.042	23.195	-0.620	-0.620	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.003	0.007	25.034	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.028	-0.030	21.581	-0.441	-0.441	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.047	-0.047	19.320	-0.639	-0.639	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.016	-0.016	20.671	-0.399	-0.399	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.029	0.030	22.919	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.007	-0.027	17.380	-0.361	-0.361	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.037	-0.012	16.749	-0.838	-0.838	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.031	0.013	19.375	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.060	-0.018	18.938	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.024	-0.036	14.164	-0.727	-0.727	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.022	0.015	17.911	-0.437	-0.437	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.064	0.030	20.927	0.083	0.083	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.060	-0.027	17.848	-0.152	-0.152	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.022	-0.023	19.235	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.016	0.007	17.580	0.055	0.055	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	0.002	21.067	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.087	0.039	24.560	-0.106	-0.106	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.068	0.037	28.109	0.077	0.077	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.086	-0.023	22.722	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.006	0.004	25.159	-0.237	-0.237	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.017	0.000	27.228	0.200	0.200	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.873	0.925	22.241	13.385	13.385	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.023	0.014	27.950	0.213	0.213	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.078	0.048	30.047	0.026	0.026	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.065	-0.037	31.268	0.474	0.474	0.000	0.000	0.000	0.000
236	A	236	LYS	0	-0.031	-0.009	23.444	0.031	0.031	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	-0.011	24.954	-0.127	-0.127	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.059	0.049	29.620	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.058	0.026	32.237	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.037	-0.024	27.281	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.002	-0.005	30.264	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.022	0.008	32.320	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.005	0.015	28.870	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.037	0.021	25.490	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.033	0.004	28.481	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.019	-0.009	31.234	0.077	0.077	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.018	0.007	27.125	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.004	0.019	27.102	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.031	0.012	30.391	0.167	0.167	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.050	-0.030	30.700	0.152	0.152	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.002	-0.007	26.542	0.089	0.089	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.017	-0.005	31.050	0.110	0.110	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.035	0.001	34.326	0.175	0.175	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.024	0.000	36.086	0.260	0.260	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.049	0.014	38.744	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.021	-0.001	39.968	0.020	0.020	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.036	-0.016	34.944	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.017	-0.032	32.877	0.035	0.035	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.021	0.006	33.469	0.039	0.039	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.040	-0.011	34.136	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.029	0.028	36.732	0.077	0.077	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.005	0.010	33.441	0.134	0.134	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.888	0.939	33.841	9.292	9.292	0.000	0.000	0.000	0.000
264	A	264	TRP	0	-0.016	0.001	38.029	0.111	0.111	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.055	0.020	39.109	0.172	0.172	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.015	-0.009	35.265	0.113	0.113	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.009	-0.013	39.924	0.151	0.151	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.899	-0.953	43.091	-6.852	-6.852	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.867	-0.919	41.043	-7.555	-7.555	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.004	0.003	39.912	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.063	-0.043	44.840	0.178	0.178	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.907	0.952	45.824	7.083	7.083	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.025	0.000	45.170	0.194	0.194	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.003	48.890	0.085	0.085	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.030	-0.020	46.947	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.076	0.018	47.223	-0.145	-0.145	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.023	0.015	47.250	-0.089	-0.089	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.042	0.042	42.031	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.056	0.033	42.322	-0.167	-0.167	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.046	-0.026	43.047	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.021	41.550	-0.076	-0.076	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.036	-0.010	37.181	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.029	0.006	39.190	-0.187	-0.187	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.029	-0.030	40.847	-0.105	-0.105	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.001	0.007	37.093	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.056	-0.030	35.359	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.010	36.843	-0.183	-0.183	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.021	0.001	37.099	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.028	0.001	30.772	-0.267	-0.267	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.020	-0.003	33.630	-0.222	-0.222	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.046	0.019	35.910	-0.107	-0.107	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.007	0.002	29.708	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	293	TYR	0	0.024	0.001	29.059	-0.337	-0.337	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.018	0.014	33.126	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.894	0.953	34.642	8.633	8.633	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.018	0.008	28.029	-0.093	-0.093	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.023	0.015	32.577	-0.084	-0.084	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.003	0.002	34.463	0.076	0.076	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.082	-0.033	32.504	0.012	0.012	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.038	-0.037	30.151	-0.256	-0.256	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.049	0.018	33.181	0.058	0.058	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.055	-0.014	35.159	0.171	0.171	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.036	-0.032	37.430	0.190	0.190	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.028	0.029	36.885	-0.211	-0.211	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.024	-0.019	33.836	0.095	0.095	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.026	0.004	36.456	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.039	-0.003	32.188	-0.410	-0.410	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.020	0.011	30.297	0.215	0.215	0.000	0.000	0.000	0.000
309	A	309	ASN	0	0.098	0.029	32.847	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	310	ASN	0	0.012	0.008	28.438	0.249	0.249	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.052	-0.022	28.958	-0.407	-0.407	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.955	0.967	30.036	8.413	8.413	0.000	0.000	0.000	0.000
313	A	313	MET	0	0.004	0.016	27.902	0.145	0.145	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.940	0.946	23.680	12.666	12.666	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.002	0.003	28.163	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.002	0.015	30.692	0.415	0.415	0.000	0.000	0.000	0.000
317	A	317	PHE	0	-0.042	-0.006	25.837	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.892	-0.935	26.869	-10.672	-10.672	0.000	0.000	0.000	0.000
319	A	319	HIS	0	-0.056	-0.045	22.742	-0.985	-0.985	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.037	0.019	20.065	0.030	0.030	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.887	0.952	15.581	17.709	17.709	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.044	0.009	14.055	0.492	0.492	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.030	0.013	17.235	0.905	0.905	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.053	0.024	16.732	-0.878	-0.878	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.059	0.011	19.796	-0.089	-0.089	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.019	0.020	21.644	0.587	0.587	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.020	-0.001	23.630	0.306	0.306	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.023	-0.016	25.931	0.336	0.336	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.034	0.011	22.178	0.274	0.274	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.030	0.002	26.222	0.247	0.247	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.011	0.018	28.779	0.314	0.314	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.013	0.004	28.324	0.304	0.304	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.045	-0.023	28.077	0.075	0.075	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.041	-0.009	30.923	0.286	0.286	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.019	-0.001	34.511	0.222	0.222	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.039	0.022	32.600	0.205	0.205	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.018	0.027	36.313	0.100	0.100	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.015	-0.009	38.849	0.132	0.132	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.005	0.014	37.391	0.167	0.167	0.000	0.000	0.000	0.000
340	A	340	SER	0	0.016	-0.019	39.702	-0.106	-0.106	0.000	0.000	0.000	0.000
341	A	341	PRO	0	-0.001	-0.013	40.537	-0.101	-0.101	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.006	0.008	36.434	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	343	MET	0	-0.015	-0.007	34.577	-0.245	-0.245	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.028	-0.019	36.692	-0.183	-0.183	0.000	0.000	0.000	0.000
345	A	345	MET	0	-0.015	-0.006	38.881	0.011	0.011	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.082	-0.027	32.916	-0.026	-0.026	0.000	0.000	0.000	0.000
347	A	347	LEU	-1	-0.946	-0.954	33.026	-9.706	-9.706	0.000	0.000	0.000	0.000

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