FMO DATABASE

FMODB ID: KV1M3

Calculation Name: 6IH6-D-Xray547

Preferred Name:

Target Type:

Ligand Name: [[(2s,3s,4r,5s)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2s,3s,4r,5s)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Ligand 3-letter code: A7R

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IH6

Chain ID: D

ChEMBL ID:

UniProt ID: G4XDR8

Base Structure: X-ray

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4643301.296277
FMO2-HF: Nuclear repulsion	4515476.251645
FMO2-HF: Total energy	-127825.044631
FMO2-MP2: Total energy	-128193.099891

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.
-172.371	-168.504	0.092	-1.996	-1.965	-0.012

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 : 0.842 / q_NPA : 0.908

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	-0.004	0.017	3.164	-12.374	-9.187	0.091	-1.644	-1.635	-0.009
4	A	4	LYS	1	0.859	0.929	4.957	31.375	31.447	-0.001	-0.007	-0.064	0.000
24	A	24	ASP	-1	-0.900	-0.954	3.520	-64.257	-63.649	0.002	-0.345	-0.266	-0.003
5	A	5	VAL	0	0.024	0.010	7.173	3.237	3.237	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.011	0.007	10.788	0.161	0.161	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.021	-0.011	13.727	0.877	0.877	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.016	-0.028	17.050	0.146	0.146	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.005	0.005	20.076	1.103	1.103	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.022	0.009	20.796	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	0.006	18.473	0.150	0.150	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.037	-0.045	21.767	0.477	0.477	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.007	-0.005	19.645	-0.572	-0.572	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.910	-0.960	18.997	-13.809	-13.809	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	-0.002	18.201	-0.567	-0.567	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.013	0.013	14.497	-1.026	-1.026	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.924	-0.950	14.363	-21.439	-21.439	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.045	-0.017	14.925	-1.042	-1.042	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.012	-0.005	12.588	-0.848	-0.848	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.012	-0.011	10.447	-2.888	-2.888	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.021	0.002	10.299	-2.383	-2.383	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.061	-0.042	9.795	-2.149	-2.149	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.014	0.002	7.172	-4.089	-4.089	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.022	-0.015	6.860	1.519	1.519	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.011	-0.006	9.084	0.717	0.717	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.028	0.009	12.511	1.042	1.042	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.007	0.013	16.094	0.175	0.175	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.015	-0.020	18.664	0.293	0.293	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.044	-0.028	21.098	0.784	0.784	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.859	0.919	24.445	11.499	11.499	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.885	-0.926	26.301	-10.198	-10.198	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.017	-0.023	25.348	-0.397	-0.397	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.032	-0.006	19.925	0.163	0.163	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.033	0.017	24.084	0.152	0.152	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.871	0.892	23.594	11.694	11.694	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.026	0.011	22.638	-0.506	-0.506	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.802	-0.873	19.362	-16.424	-16.424	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.023	-0.011	18.851	-1.074	-1.074	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.029	0.012	17.807	-1.093	-1.093	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.040	-0.017	17.388	-0.863	-0.863	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.789	0.882	14.352	15.998	15.998	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.020	-0.004	13.012	-2.081	-2.081	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.873	0.960	13.235	16.065	16.065	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.837	-0.922	9.200	-29.686	-29.686	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.039	-0.013	8.573	-4.375	-4.375	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.808	-0.904	5.569	-41.364	-41.364	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.019	-0.011	8.640	2.038	2.038	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.010	0.009	11.855	-0.496	-0.496	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.020	0.001	15.431	0.880	0.880	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.001	0.004	18.336	0.116	0.116	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.004	-0.029	20.656	0.437	0.437	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.033	0.013	25.093	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.006	-0.009	26.976	0.197	0.197	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.804	-0.850	23.187	-13.980	-13.980	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.011	0.000	25.577	0.451	0.451	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.059	-0.009	20.469	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.744	-0.860	23.638	-11.691	-11.691	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.017	-0.010	22.536	-0.382	-0.382	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.029	0.031	21.591	-0.498	-0.498	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.001	-0.015	17.654	-0.459	-0.459	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.015	-0.011	17.454	-0.869	-0.869	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.920	-0.965	16.835	-13.040	-13.040	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.917	-0.954	18.006	-15.064	-15.064	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.117	-0.050	14.387	-0.881	-0.881	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.036	0.017	12.012	-0.413	-0.413	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.797	0.894	5.119	38.474	38.474	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	0.007	9.115	-1.550	-1.550	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.916	0.956	5.802	32.203	32.203	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.051	-0.022	11.800	1.264	1.264	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.018	0.012	14.353	-0.772	-0.772	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.035	0.016	17.242	0.668	0.668	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.001	0.001	18.916	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.012	0.006	22.460	0.257	0.257	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.066	-0.054	24.397	0.580	0.580	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.897	0.947	26.879	8.985	8.985	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.006	-0.006	28.833	0.336	0.336	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.029	0.000	26.933	-0.357	-0.357	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.915	-0.954	28.350	-9.598	-9.598	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.021	0.001	28.503	0.354	0.354	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.016	-0.005	22.178	-0.493	-0.493	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.788	-0.884	25.096	-10.739	-10.739	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.059	0.018	24.009	-0.503	-0.503	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.005	0.030	23.733	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.001	-0.001	22.852	-0.193	-0.193	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.009	-0.012	19.672	-0.553	-0.553	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.053	-0.045	19.140	-0.495	-0.495	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.855	0.918	20.349	11.173	11.173	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.066	-0.033	16.862	0.051	0.051	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.051	0.041	15.234	-0.853	-0.853	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.060	-0.005	14.717	-0.858	-0.858	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.011	-0.009	14.663	1.573	1.573	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.005	-0.006	17.650	-0.532	-0.532	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.033	-0.022	19.017	0.314	0.314	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.009	0.007	21.690	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.012	-0.005	24.121	-0.217	-0.217	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.012	-0.008	26.443	0.423	0.423	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.836	-0.924	30.131	-9.101	-9.101	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.004	0.002	29.802	0.219	0.219	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.023	0.005	31.831	0.078	0.078	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.015	0.006	35.588	0.291	0.291	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.002	0.003	38.751	0.208	0.208	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.028	0.022	36.043	0.205	0.205	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.034	0.010	38.280	0.119	0.119	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.017	-0.003	40.546	0.207	0.207	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.851	-0.927	41.762	-7.538	-7.538	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.002	0.015	39.943	0.186	0.186	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.014	-0.022	43.315	0.158	0.158	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.011	-0.006	46.020	0.178	0.178	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.011	0.002	46.249	0.148	0.148	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	-0.003	43.998	0.144	0.144	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	0.013	47.942	0.142	0.142	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.017	0.009	50.317	0.168	0.168	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.014	-0.011	50.052	0.115	0.115	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.027	0.001	51.090	0.077	0.077	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.034	-0.029	52.963	0.141	0.141	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.887	0.945	55.020	5.776	5.776	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.024	0.020	55.468	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.001	0.009	51.383	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.015	0.007	47.438	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.925	-0.964	51.500	-5.606	-5.606	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.032	0.003	54.877	0.063	0.063	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.813	-0.869	49.847	-6.502	-6.502	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.955	0.980	49.705	6.320	6.320	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.031	0.018	53.554	0.126	0.126	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.029	0.011	54.037	0.087	0.087	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.772	0.836	48.083	6.597	6.597	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.047	-0.022	53.461	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.006	0.011	56.589	0.053	0.053	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.059	-0.036	58.282	0.114	0.114	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.012	0.002	59.478	0.088	0.088	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.010	-0.003	61.487	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.011	0.015	63.336	0.082	0.082	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.019	-0.018	64.097	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.936	0.956	61.919	5.196	5.196	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.013	0.009	65.904	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.024	-0.024	62.975	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.005	0.011	58.164	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.008	-0.001	61.174	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.060	0.041	59.917	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.069	-0.040	59.691	0.132	0.132	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.001	0.001	59.275	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.013	-0.005	54.464	0.016	0.016	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.024	-0.008	59.118	0.032	0.032	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.003	-0.006	61.904	0.051	0.051	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.826	0.936	60.640	5.297	5.297	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.026	-0.036	61.059	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.045	-0.016	53.117	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.090	0.016	55.925	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.030	-0.011	49.826	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.947	0.975	50.676	6.321	6.321	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.057	0.022	48.157	-0.122	-0.122	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.064	-0.024	48.493	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.064	0.032	44.046	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.046	-0.028	40.676	0.097	0.097	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.062	0.028	40.983	0.070	0.070	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.079	0.043	43.510	0.102	0.102	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.951	0.964	44.160	7.150	7.150	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.017	0.010	43.680	0.092	0.092	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.035	0.021	45.758	0.040	0.040	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.013	0.009	48.230	0.107	0.107	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.030	-0.018	46.311	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.775	0.883	43.356	7.368	7.368	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.021	-0.007	50.131	0.091	0.091	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	0.014	53.244	0.126	0.126	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.031	-0.005	54.550	0.107	0.107	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.049	-0.030	52.180	0.051	0.051	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.894	-0.919	57.371	-5.150	-5.150	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.008	0.014	56.464	0.030	0.030	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.026	-0.010	60.050	0.035	0.035	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.025	0.011	54.631	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.016	0.004	57.402	0.056	0.056	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.052	-0.068	52.882	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.022	0.005	53.711	0.107	0.107	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.813	-0.908	48.993	-6.670	-6.670	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.918	0.948	50.708	6.084	6.084	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.010	0.006	47.011	0.109	0.109	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.048	-0.015	51.326	0.019	0.019	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.044	0.021	50.612	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.011	-0.008	52.654	0.093	0.093	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.061	0.021	54.339	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.834	-0.923	55.717	-5.505	-5.505	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.023	-0.018	48.238	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.859	-0.894	53.683	-5.653	-5.653	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.861	0.920	55.958	5.414	5.414	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.037	-0.018	54.616	0.046	0.046	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.030	-0.023	48.520	-0.108	-0.108	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.006	0.004	55.214	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.012	0.011	53.930	0.020	0.020	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.023	-0.014	57.421	0.087	0.087	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.891	0.948	55.526	5.653	5.653	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.016	0.021	58.163	0.105	0.105	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.051	-0.048	58.089	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.027	-0.016	54.668	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.833	-0.908	57.830	-5.275	-5.275	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.775	-0.870	61.307	-5.086	-5.086	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.055	-0.011	55.533	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.019	-0.015	56.180	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.938	-0.949	59.864	-4.856	-4.856	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.941	0.973	62.667	5.012	5.012	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.061	-0.001	58.848	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.830	-0.898	60.816	-5.132	-5.132	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.020	-0.033	55.405	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.043	0.020	53.350	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.023	0.009	49.421	-0.078	-0.078	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.024	0.001	47.639	0.054	0.054	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.000	-0.019	45.628	-0.132	-0.132	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.044	-0.015	44.919	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.020	-0.024	40.229	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.025	0.035	39.897	0.069	0.069	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.023	0.002	40.907	0.134	0.134	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.015	-0.006	42.106	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.946	-0.965	44.868	-6.596	-6.596	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.082	-0.059	45.946	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.007	0.013	43.548	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.067	-0.033	47.383	0.215	0.215	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.014	0.010	49.689	0.159	0.159	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.051	-0.038	51.151	0.141	0.141	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.697	-0.831	52.762	-5.803	-5.803	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.027	-0.007	54.842	0.068	0.068	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.050	-0.023	58.088	0.158	0.158	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.018	-0.020	56.176	0.093	0.093	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.011	-0.019	55.352	0.074	0.074	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.023	-0.007	59.209	0.083	0.083	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.805	0.887	60.893	5.333	5.333	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.004	0.027	56.579	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.891	0.943	61.744	5.150	5.150	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.029	-0.007	62.649	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.009	0.007	62.828	0.047	0.047	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.030	-0.014	59.281	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.011	-0.021	55.215	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.013	51.475	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.021	-0.017	48.037	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.044	0.007	45.207	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.043	0.013	42.646	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.081	-0.004	42.257	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.876	0.911	36.454	8.215	8.215	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.086	0.043	40.468	0.196	0.196	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.024	-0.008	42.134	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.004	0.002	44.030	0.159	0.159	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.078	-0.040	46.526	0.182	0.182	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.805	-0.887	48.307	-6.269	-6.269	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.802	-0.923	45.594	-6.985	-6.985	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.004	-0.011	50.438	0.144	0.144	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.026	0.003	53.470	0.141	0.141	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.015	-0.001	52.339	0.120	0.120	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.020	-0.007	51.522	0.082	0.082	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.020	-0.010	55.462	0.104	0.104	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.003	0.000	57.653	0.106	0.106	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.013	-0.003	54.444	0.063	0.063	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.001	0.005	58.617	0.093	0.093	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.058	-0.034	61.018	0.075	0.075	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.010	0.002	62.587	0.083	0.083	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.772	0.898	61.523	5.151	5.151	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.025	-0.017	55.450	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.010	-0.009	59.476	0.034	0.034	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.009	-0.011	55.776	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	TYR	0	0.006	-0.004	47.336	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.016	0.006	48.492	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.027	-0.013	45.159	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.735	-0.834	39.241	-8.305	-8.305	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.030	0.004	39.199	-0.226	-0.226	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.038	-0.039	40.748	0.232	0.232	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.835	-0.929	41.438	-7.035	-7.035	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.087	-0.030	38.055	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.819	-0.893	37.015	-8.646	-8.646	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.836	-0.903	36.540	-8.288	-8.288	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.015	-0.007	34.354	0.098	0.098	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.012	0.010	33.687	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.961	0.988	36.761	7.334	7.334	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.036	-0.020	40.572	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.969	-0.986	42.386	-6.620	-6.620	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.934	0.954	40.204	7.473	7.473	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.009	0.012	43.148	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	275	GLN	0	0.016	0.008	37.659	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.018	-0.017	40.634	-0.171	-0.171	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.041	0.026	41.851	0.065	0.065	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.013	0.011	44.955	0.057	0.057	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.916	0.957	48.183	6.586	6.586	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.004	0.004	49.742	0.048	0.048	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.008	0.003	48.923	0.099	0.099	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.029	-0.013	45.078	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.844	-0.934	49.162	-6.275	-6.275	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.043	-0.014	52.367	0.136	0.136	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.017	-0.020	52.025	-0.077	-0.077	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.009	0.012	53.061	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.008	0.018	55.737	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.026	-0.027	50.250	-0.081	-0.081	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.044	-0.020	45.555	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.007	-0.003	44.346	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.059	-0.060	40.458	0.046	0.046	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.015	-0.008	36.832	0.053	0.053	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.044	-0.034	34.589	-0.424	-0.424	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.026	-0.027	35.287	-0.294	-0.294	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.017	0.011	36.983	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.013	-0.022	33.114	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.046	-0.018	32.858	-0.338	-0.338	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.016	0.012	33.944	0.147	0.147	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.959	0.975	28.966	10.583	10.583	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.867	-0.949	29.834	-9.898	-9.898	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.020	0.010	30.143	-0.314	-0.314	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.880	0.954	27.025	10.836	10.836	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.024	0.027	24.438	-0.405	-0.405	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.755	-0.842	25.097	-12.593	-12.593	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.039	-0.011	25.872	-0.350	-0.350	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.787	-0.891	22.017	-13.620	-13.620	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.849	0.893	21.152	12.143	12.143	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.042	-0.043	21.332	-0.705	-0.705	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.028	0.023	20.693	-0.383	-0.383	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.012	-0.001	17.361	-0.811	-0.811	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.029	-0.017	16.621	-1.120	-1.120	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.024	0.008	17.407	-0.353	-0.353	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.014	0.006	12.733	-0.601	-0.601	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.007	-0.013	12.817	-1.274	-1.274	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.034	0.005	13.005	-0.803	-0.803	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.031	0.019	13.832	-0.389	-0.389	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.081	-0.043	7.927	-1.348	-1.348	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.034	-0.019	8.987	-2.510	-2.510	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.033	-0.007	11.369	0.281	0.281	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.966	-0.981	12.743	-15.634	-15.634	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.902	0.946	16.232	13.094	13.094	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.031	0.009	17.147	0.324	0.324	0.000	0.000	0.000	0.000
323	A	323	MET	0	-0.021	-0.011	19.139	0.686	0.686	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.001	0.010	22.139	0.641	0.641	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.042	-0.020	21.230	0.045	0.045	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.015	-0.011	22.769	0.543	0.543	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.054	-0.042	20.094	0.152	0.152	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.021	-0.030	19.567	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.024	0.011	17.479	0.580	0.580	0.000	0.000	0.000	0.000
330	A	330	TYR	-1	-0.912	-0.943	16.893	-14.736	-14.736	0.000	0.000	0.000	0.000

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