FMO DATABASE

FMODB ID: 2MJ6R

Calculation Name: 1VYR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | picric acid

Ligand 3-letter code: FMN | TNF

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VYR

Chain ID: A

ChEMBL ID:

UniProt ID: P71278

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5914201.829608
FMO2-HF: Nuclear repulsion	5778096.030483
FMO2-HF: Total energy	-136105.799125
FMO2-MP2: Total energy	-136510.477983

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.
-67.046	-62.525	10.28	-6.459	-8.34	-0.054

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 : 0.772 / q_NPA : 0.880

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	LYS	1	0.910	0.942	3.822	37.968	39.429	-0.019	-0.717	-0.725	-0.003
4	A	5	LEU	0	-0.001	0.009	3.466	3.793	4.142	0.005	-0.070	-0.284	0.000
5	A	6	PHE	0	-0.023	-0.025	1.974	-1.836	-1.554	5.771	-2.497	-3.555	-0.028
6	A	7	THR	0	-0.029	-0.015	4.747	4.538	4.591	-0.001	-0.005	-0.047	0.000
308	A	309	GLU	-1	-0.753	-0.886	2.541	-69.270	-67.420	0.939	-1.429	-1.360	-0.020
336	A	337	GLN	0	-0.071	-0.019	3.297	-20.101	-18.797	0.033	-0.596	-0.740	-0.004
337	A	338	LYS	1	0.916	0.938	3.963	19.776	20.163	0.001	-0.140	-0.248	-0.001
338	A	339	LYS	1	0.812	0.908	1.848	60.463	59.298	3.551	-1.005	-1.381	0.002
7	A	8	PRO	0	0.024	0.006	7.505	1.323	1.323	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.016	0.000	11.116	-0.265	-0.265	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.937	0.984	13.837	15.850	15.850	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.005	-0.005	16.703	0.058	0.058	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.035	0.015	19.327	0.508	0.508	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.013	0.000	22.640	-0.270	-0.270	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.032	-0.009	19.867	0.122	0.122	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.038	-0.027	15.318	-0.402	-0.402	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.026	0.036	13.681	0.259	0.259	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.016	0.001	11.734	-1.007	-1.007	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.043	-0.025	7.771	-2.997	-2.997	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.878	0.921	8.307	30.968	30.968	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.012	0.007	7.121	0.868	0.868	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.016	-0.009	9.954	1.018	1.018	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.005	0.017	13.774	-0.257	-0.257	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.025	-0.022	16.483	0.649	0.649	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.006	0.022	18.736	0.151	0.151	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.053	-0.030	19.632	0.151	0.151	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.012	-0.007	23.932	0.045	0.045	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.801	0.887	24.068	12.088	12.088	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.030	-0.004	28.631	0.137	0.137	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.831	0.915	28.838	10.780	10.780	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.002	0.003	32.715	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.002	-0.003	34.881	0.159	0.159	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.795	-0.859	38.426	-7.984	-7.984	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.042	0.007	41.414	0.059	0.059	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.031	0.002	42.369	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.833	-0.894	37.790	-8.021	-8.021	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.008	0.005	37.035	-0.231	-0.231	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.022	0.008	32.031	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.053	-0.001	32.583	0.133	0.133	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.008	-0.017	31.691	-0.309	-0.309	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.025	0.029	29.594	-0.296	-0.296	0.000	0.000	0.000	0.000
40	A	41	MET	0	0.006	0.045	28.048	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.006	0.003	26.818	-0.471	-0.471	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.887	-0.951	25.682	-11.921	-11.921	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.002	0.003	22.715	-0.759	-0.759	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.006	-0.045	22.118	-0.871	-0.871	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.832	0.902	21.383	11.942	11.942	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.026	-0.024	20.552	-0.915	-0.915	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.778	0.881	17.381	14.082	14.082	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.004	0.003	16.950	-0.970	-0.970	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.006	0.001	12.915	-0.788	-0.788	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.023	0.014	12.804	-2.048	-2.048	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.027	-0.003	12.502	0.549	0.549	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.009	-0.018	13.192	1.249	1.249	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.036	0.017	16.519	-0.506	-0.506	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.010	-0.003	18.872	0.544	0.544	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.003	-0.009	21.449	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.875	-0.917	24.571	-11.079	-11.079	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.005	0.019	26.619	0.124	0.124	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.026	-0.008	29.102	0.257	0.257	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.061	-0.036	31.987	-0.181	-0.181	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.014	-0.002	34.866	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.003	-0.006	36.929	0.131	0.131	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.028	0.004	40.088	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.081	0.039	42.520	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.020	0.014	37.187	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.830	0.912	37.567	7.615	7.615	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.076	0.053	36.998	0.203	0.203	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.016	0.020	33.311	0.048	0.048	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.021	0.016	37.112	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.019	0.000	36.103	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.019	0.000	33.262	-0.333	-0.333	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.001	0.027	31.162	0.315	0.315	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.025	0.017	34.396	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.064	-0.026	32.224	-0.190	-0.190	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.052	0.021	35.863	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.054	-0.030	39.595	0.132	0.132	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.074	0.019	40.073	-0.220	-0.220	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.843	-0.904	40.411	-7.553	-7.553	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.001	-0.003	36.803	-0.284	-0.284	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.027	0.020	35.845	-0.335	-0.335	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.007	-0.002	35.645	-0.249	-0.249	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.043	-0.010	35.131	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.028	-0.013	28.228	-0.433	-0.433	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.876	0.951	30.916	8.304	8.304	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.856	0.925	31.711	8.649	8.649	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.008	0.008	27.069	-0.298	-0.298	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.024	-0.024	26.469	-0.508	-0.508	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.017	0.003	26.303	-0.423	-0.423	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.008	-0.014	26.850	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.005	-0.007	21.040	-0.386	-0.386	0.000	0.000	0.000	0.000
90	A	91	HIS	1	0.827	0.887	22.035	12.329	12.329	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.060	-0.020	23.366	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.854	-0.902	19.707	-14.070	-14.070	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.935	-0.953	17.685	-18.079	-18.079	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.032	0.033	17.762	-1.206	-1.206	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.756	0.852	15.495	19.288	19.288	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.012	-0.015	19.730	-0.446	-0.446	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.010	0.017	22.340	0.542	0.542	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.035	0.012	24.048	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.042	-0.029	25.031	0.288	0.288	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.004	0.008	27.293	0.318	0.318	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.016	-0.043	31.011	-0.173	-0.173	0.000	0.000	0.000	0.000
102	A	103	HIS	0	0.059	0.016	32.841	0.049	0.049	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.012	-0.014	34.368	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.029	0.021	36.388	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.906	0.945	38.459	7.834	7.834	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.063	-0.016	34.459	0.118	0.118	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.000	-0.020	37.711	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	109	HIS	0	0.036	0.020	40.461	0.082	0.082	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.032	0.021	43.599	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.052	-0.047	45.517	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.042	-0.015	40.128	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.013	-0.001	42.167	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.004	-0.013	44.702	0.147	0.147	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.003	-0.002	47.779	0.075	0.075	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.006	0.016	49.412	0.137	0.137	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.065	-0.032	49.667	0.109	0.109	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.024	0.002	48.175	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.010	0.012	43.191	0.015	0.015	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.007	0.009	42.935	0.132	0.132	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.020	-0.042	40.903	-0.220	-0.220	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.022	0.038	41.498	0.162	0.162	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.026	-0.007	43.460	0.203	0.203	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.011	0.021	45.357	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.002	0.011	44.217	0.091	0.091	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.013	-0.016	43.600	-0.353	-0.353	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.040	0.027	38.655	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.018	-0.003	39.593	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.022	0.005	35.749	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.875	0.940	37.433	7.984	7.984	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.009	-0.014	36.498	-0.401	-0.401	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.012	-0.019	34.515	0.080	0.080	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.004	0.012	37.542	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.798	0.877	35.649	8.203	8.203	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.758	-0.862	41.127	-7.230	-7.230	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.906	-0.963	44.008	-6.757	-6.757	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.092	-0.041	43.835	0.141	0.141	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.016	0.003	41.232	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.093	-0.059	38.542	-0.422	-0.422	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.014	-0.010	35.543	0.112	0.112	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.014	0.018	37.486	0.010	0.010	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.830	0.895	35.190	8.596	8.596	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.016	0.016	39.509	0.195	0.195	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.825	-0.908	40.897	-7.427	-7.427	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.026	-0.017	39.333	0.012	0.012	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.030	-0.009	42.355	0.198	0.198	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.002	-0.006	44.727	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.010	0.018	43.936	0.083	0.083	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.812	0.858	46.285	6.552	6.552	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.009	-0.012	46.798	-0.170	-0.170	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.007	0.001	43.077	0.078	0.078	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.848	-0.925	47.485	-6.013	-6.013	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.051	-0.036	48.527	-0.127	-0.127	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.911	-0.960	49.403	-6.130	-6.130	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.744	-0.834	47.409	-6.575	-6.575	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.033	0.000	43.456	-0.169	-0.169	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.029	-0.002	43.879	-0.195	-0.195	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.016	0.019	44.514	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.009	0.005	39.574	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.026	0.008	39.775	-0.243	-0.243	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.019	0.013	39.980	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.859	-0.924	40.091	-7.591	-7.591	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.019	-0.026	33.168	-0.216	-0.216	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.806	0.890	36.253	7.490	7.490	0.000	0.000	0.000	0.000
164	A	165	GLN	0	0.005	0.004	37.744	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.011	0.004	35.306	-0.100	-0.100	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.007	0.002	32.537	-0.307	-0.307	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.010	0.013	34.196	-0.199	-0.199	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.021	-0.027	36.229	0.031	0.031	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.002	0.000	30.891	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.926	0.973	31.514	8.864	8.864	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.885	-0.940	32.884	-8.320	-8.320	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.080	-0.049	32.313	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.020	0.038	30.260	-0.213	-0.213	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.016	-0.017	26.162	-0.395	-0.395	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.836	-0.894	22.903	-13.459	-13.459	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.023	-0.007	21.414	0.103	0.103	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.019	0.007	25.529	0.106	0.106	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.742	-0.834	22.495	-13.747	-13.747	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.034	0.013	26.325	0.322	0.322	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.008	-0.012	27.940	-0.332	-0.332	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.003	-0.001	28.704	0.548	0.548	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.008	0.000	27.080	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	184	HIS	0	-0.030	-0.022	24.625	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.113	0.063	29.919	0.147	0.147	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.020	-0.002	29.900	0.198	0.198	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.009	0.003	34.373	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.017	0.004	32.838	0.147	0.147	0.000	0.000	0.000	0.000
188	A	189	HIS	0	0.024	0.006	31.808	0.044	0.044	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.071	-0.038	34.050	0.363	0.363	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.012	0.013	37.620	0.231	0.231	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.059	0.045	32.557	0.109	0.109	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.027	0.014	35.881	0.166	0.166	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.006	-0.018	37.485	0.183	0.183	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.079	-0.029	38.082	0.205	0.205	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.046	-0.049	39.124	0.077	0.077	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.098	-0.068	41.095	0.304	0.304	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.008	-0.014	43.003	0.107	0.107	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.755	0.862	45.176	6.874	6.874	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.005	-0.017	47.918	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.759	-0.849	47.767	-6.528	-6.528	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.037	0.007	46.840	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.064	-0.052	42.445	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.019	0.035	43.332	-0.178	-0.178	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.027	0.005	44.781	0.060	0.060	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.049	-0.035	43.205	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.039	0.023	36.617	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.846	-0.913	38.951	-7.703	-7.703	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.034	-0.015	40.685	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.719	0.851	37.616	7.966	7.966	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.021	-0.004	36.098	-0.154	-0.154	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.843	0.926	37.416	7.073	7.073	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.027	0.015	38.591	-0.073	-0.073	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.007	-0.001	32.472	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.008	-0.003	34.052	-0.226	-0.226	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.807	-0.889	36.358	-7.447	-7.447	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.033	-0.015	34.305	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.012	0.000	31.472	-0.140	-0.140	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.775	-0.848	34.119	-8.736	-8.736	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.015	-0.005	36.841	0.032	0.032	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.025	-0.026	32.396	0.014	0.014	0.000	0.000	0.000	0.000
221	A	222	CYS	0	-0.071	-0.036	32.608	-0.293	-0.293	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.050	-0.017	34.226	0.047	0.047	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.887	-0.918	36.349	-8.006	-8.006	0.000	0.000	0.000	0.000
224	A	225	TRP	0	-0.075	-0.052	29.153	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.033	-0.022	30.197	0.209	0.209	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.070	0.040	30.306	-0.211	-0.211	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.858	-0.907	25.979	-11.737	-11.737	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.891	0.929	25.594	11.207	11.207	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.008	0.002	27.302	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.040	0.020	24.280	-0.309	-0.309	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.028	-0.015	24.805	0.501	0.501	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.837	0.934	19.850	13.431	13.431	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.035	0.012	24.653	0.550	0.550	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.000	-0.001	24.846	-0.481	-0.481	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.009	0.009	25.633	0.366	0.366	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.007	0.008	26.345	0.253	0.253	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.014	-0.006	27.308	-0.366	-0.366	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.028	-0.034	29.630	0.197	0.197	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.004	-0.005	25.133	-0.222	-0.222	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.091	-0.056	30.524	0.277	0.277	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.078	-0.044	32.934	0.070	0.070	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.009	0.015	34.065	0.274	0.274	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.831	-0.915	33.127	-8.704	-8.704	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.013	0.011	30.345	0.146	0.146	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.051	0.037	34.123	0.067	0.067	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.046	-0.038	36.121	-0.200	-0.200	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.007	0.001	36.803	0.041	0.041	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.839	-0.901	31.109	-10.059	-10.059	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.810	-0.916	29.516	-10.563	-10.563	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.016	-0.010	31.453	-0.161	-0.161	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.776	-0.889	34.057	-8.398	-8.398	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.018	-0.009	28.767	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.038	-0.022	27.747	-0.225	-0.225	0.000	0.000	0.000	0.000
254	A	255	TYR	0	0.053	0.030	30.679	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.014	0.004	30.518	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.016	-0.015	25.779	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.854	-0.915	29.242	-9.633	-9.633	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.858	-0.903	31.600	-8.547	-8.547	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.002	0.001	28.252	0.026	0.026	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.003	0.006	28.339	-0.141	-0.141	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.811	0.891	29.487	8.638	8.638	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.733	0.820	31.881	9.054	9.054	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.029	-0.002	28.926	0.007	0.007	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.049	-0.024	26.330	-0.172	-0.172	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.005	0.010	23.365	-0.415	-0.415	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.076	-0.072	20.468	-0.762	-0.762	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.026	0.027	21.581	0.660	0.660	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.031	-0.032	19.325	-1.232	-1.232	0.000	0.000	0.000	0.000
269	A	270	MET	0	0.000	0.008	20.087	0.617	0.617	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.042	-0.033	20.017	-0.878	-0.878	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.778	-0.853	17.731	-16.121	-16.121	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.048	-0.031	20.941	0.422	0.422	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.763	-0.865	23.589	-10.834	-10.834	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.062	-0.039	23.431	-0.483	-0.483	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.030	-0.015	25.456	-0.134	-0.134	0.000	0.000	0.000	0.000
276	A	277	GLY	0	-0.019	0.004	24.958	0.121	0.121	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.030	-0.001	25.649	0.318	0.318	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.904	0.960	25.534	10.060	10.060	0.000	0.000	0.000	0.000
279	A	280	PRO	0	0.024	0.019	21.492	-0.131	-0.131	0.000	0.000	0.000	0.000
280	A	281	TYR	0	0.036	0.008	21.014	0.277	0.277	0.000	0.000	0.000	0.000
281	A	282	SER	0	0.027	0.008	21.429	-0.625	-0.625	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.855	-0.939	18.623	-15.898	-15.898	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.031	0.010	21.568	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.000	0.007	23.729	0.153	0.153	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.853	0.893	17.721	15.971	15.971	0.000	0.000	0.000	0.000
286	A	287	GLN	0	0.032	0.016	20.884	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.844	0.930	23.046	10.639	10.639	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.024	0.013	22.658	0.353	0.353	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.788	0.854	16.440	17.279	17.279	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.866	-0.920	22.543	-11.029	-11.029	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.711	0.829	25.794	10.823	10.823	0.000	0.000	0.000	0.000
292	A	293	PHE	0	-0.042	-0.019	22.468	0.295	0.295	0.000	0.000	0.000	0.000
293	A	294	HIS	0	0.002	0.004	23.403	-0.806	-0.806	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.017	0.027	22.933	-0.114	-0.114	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.057	-0.036	16.893	-0.502	-0.502	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.025	0.012	17.775	0.644	0.644	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.019	-0.010	15.464	-1.398	-1.398	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.039	0.026	15.125	1.137	1.137	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.033	0.000	15.373	-0.850	-0.850	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.037	0.009	17.375	0.727	0.727	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.064	-0.047	17.564	-0.321	-0.321	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.014	-0.032	11.610	-0.275	-0.275	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.022	0.010	10.141	0.526	0.526	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.032	0.006	5.395	-0.132	-0.132	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.839	-0.920	6.891	-32.255	-32.255	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.848	0.937	7.963	18.053	18.053	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.034	0.009	7.907	1.187	1.187	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.848	-0.907	7.024	-19.963	-19.963	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.009	-0.010	10.615	1.243	1.243	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.023	-0.007	8.308	0.993	0.993	0.000	0.000	0.000	0.000
312	A	313	GLY	0	-0.033	-0.013	9.956	0.483	0.483	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.768	0.873	10.919	19.994	19.994	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.012	0.020	13.530	1.360	1.360	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.046	-0.018	15.065	1.250	1.250	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.045	-0.017	12.018	0.965	0.965	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.797	-0.861	13.481	-19.778	-19.778	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.007	-0.004	11.336	-2.335	-2.335	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.029	0.020	9.319	1.327	1.327	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.024	0.005	12.374	-0.607	-0.607	0.000	0.000	0.000	0.000
321	A	322	PHE	0	0.004	-0.005	9.046	0.651	0.651	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.037	0.003	14.493	0.625	0.625	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.954	0.973	18.043	13.700	13.700	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.834	-0.912	13.890	-18.642	-18.642	0.000	0.000	0.000	0.000
325	A	326	TYR	0	0.034	0.012	13.182	-0.818	-0.818	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.068	-0.012	16.515	0.520	0.520	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.022	0.012	17.989	0.338	0.338	0.000	0.000	0.000	0.000
328	A	329	ASN	0	0.013	0.008	14.103	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	330	PRO	0	0.029	0.025	15.507	-0.826	-0.826	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.718	-0.871	13.603	-21.077	-21.077	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.013	0.012	10.349	-2.236	-2.236	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.007	0.003	8.017	-3.118	-3.118	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.015	-0.003	7.195	-5.441	-5.441	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.814	0.904	8.072	17.167	17.167	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.061	0.031	5.505	-2.373	-2.373	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.001	0.012	7.103	2.606	2.606	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.914	-0.952	10.459	-17.340	-17.340	0.000	0.000	0.000	0.000
341	A	342	LEU	0	-0.036	-0.013	10.616	-0.328	-0.328	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.027	-0.028	14.275	0.802	0.802	0.000	0.000	0.000	0.000
343	A	344	PRO	0	0.006	0.005	17.877	-0.257	-0.257	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.015	-0.034	17.612	1.032	1.032	0.000	0.000	0.000	0.000
345	A	346	ARG	1	0.883	0.935	21.667	12.041	12.041	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.014	-0.002	25.057	0.153	0.153	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.891	-0.942	26.982	-10.358	-10.358	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.016	0.003	27.383	0.156	0.156	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.015	-0.005	22.889	-0.284	-0.284	0.000	0.000	0.000	0.000
350	A	351	TYR	0	-0.009	-0.008	27.676	-0.124	-0.124	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.032	0.030	30.978	0.274	0.274	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.028	0.016	31.880	-0.253	-0.253	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.033	0.002	32.754	0.092	0.092	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.024	0.006	29.450	-0.275	-0.275	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.908	-0.945	28.115	-10.173	-10.173	0.000	0.000	0.000	0.000
356	A	357	GLY	0	0.043	0.017	25.894	0.141	0.141	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.086	-0.050	25.104	-0.232	-0.232	0.000	0.000	0.000	0.000
358	A	359	THR	0	-0.028	-0.021	23.827	-0.509	-0.509	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.742	-0.843	24.861	-11.808	-11.808	0.000	0.000	0.000	0.000
360	A	361	TYR	0	-0.019	0.013	20.278	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	PRO	0	0.003	0.017	20.181	-0.250	-0.250	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.043	-0.055	16.624	-0.384	-0.384	0.000	0.000	0.000	0.000
363	A	364	LEU	-1	-0.941	-0.950	11.813	-17.348	-17.348	0.000	0.000	0.000	0.000

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