FMO DATABASE

FMODB ID: 65NRZ

Calculation Name: 7LXJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: methyl (8r)-8-{[(4p)-6-amino-3h-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1h-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate | 2-deoxy-5-phosphono-ribose | calcium ion

Ligand 3-letter code: YNY | ORP | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7LXJ

Chain ID: A

ChEMBL ID:

UniProt ID:

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3044554.828505
FMO2-HF: Nuclear repulsion	2951129.402381
FMO2-HF: Total energy	-93425.426124
FMO2-MP2: Total energy	-93703.607788

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:VAL)

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

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.
-21.204	-17.807	0.58	-1.466	-2.512	-0.015

Interaction energy analysis for fragmet #1(A:-1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.913

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	1	MET	0	-0.023	-0.032	2.661	-0.138	2.817	0.584	-1.435	-2.105	-0.015
4	A	2	HIS	0	0.043	0.005	5.287	4.291	4.378	-0.001	-0.004	-0.082	0.000
8	A	6	LYS	1	0.854	0.927	4.288	37.473	37.590	-0.001	-0.010	-0.106	0.000
11	A	9	GLN	0	0.008	-0.004	4.785	-2.451	-2.346	-0.001	-0.004	-0.100	0.000
73	A	71	LEU	0	-0.081	-0.034	4.378	-1.776	-1.643	-0.001	-0.013	-0.119	0.000
5	A	3	PRO	0	0.004	-0.010	7.931	-1.310	-1.310	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.032	0.019	9.908	0.424	0.424	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.007	0.006	7.186	0.915	0.915	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.028	0.022	7.225	0.876	0.876	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.010	0.000	10.941	1.359	1.359	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.931	-0.950	9.140	-18.730	-18.730	0.000	0.000	0.000	0.000
13	A	11	HIS	0	0.023	0.003	10.487	0.798	0.798	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.037	-0.027	12.318	1.476	1.476	0.000	0.000	0.000	0.000
15	A	13	THR	0	-0.005	-0.023	9.956	0.558	0.558	0.000	0.000	0.000	0.000
16	A	14	ALA	0	-0.015	-0.002	12.460	0.970	0.970	0.000	0.000	0.000	0.000
17	A	15	HIS	1	0.811	0.893	15.348	16.596	16.596	0.000	0.000	0.000	0.000
18	A	16	GLN	0	-0.056	-0.012	13.354	0.663	0.663	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.005	-0.014	17.229	0.823	0.823	0.000	0.000	0.000	0.000
20	A	18	PRO	0	0.070	0.017	19.206	0.038	0.038	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.884	-0.936	21.068	-11.645	-11.645	0.000	0.000	0.000	0.000
22	A	20	LYS	1	0.829	0.919	22.486	12.641	12.641	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.018	0.001	18.665	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.917	-0.937	20.539	-12.209	-12.209	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.018	-0.014	22.832	0.033	0.033	0.000	0.000	0.000	0.000
26	A	24	MET	0	-0.082	-0.028	20.391	0.285	0.285	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.057	0.029	19.376	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	26	ARG	1	0.979	0.990	20.923	11.149	11.149	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.067	-0.027	24.512	0.547	0.547	0.000	0.000	0.000	0.000
30	A	28	MET	0	-0.070	-0.023	20.718	0.487	0.487	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.902	0.940	21.951	10.820	10.820	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.008	-0.008	20.740	0.090	0.090	0.000	0.000	0.000	0.000
33	A	31	HIS	0	-0.005	0.012	18.704	-0.716	-0.716	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.022	-0.013	14.860	-0.935	-0.935	0.000	0.000	0.000	0.000
35	A	33	LEU	0	0.047	0.036	11.631	1.123	1.123	0.000	0.000	0.000	0.000
36	A	34	PHE	0	-0.020	-0.021	14.956	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.023	0.013	12.028	0.101	0.101	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.023	0.009	15.943	0.758	0.758	0.000	0.000	0.000	0.000
39	A	37	ILE	0	-0.021	-0.010	15.995	0.831	0.831	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.051	0.016	19.745	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	39	THR	0	0.006	-0.014	22.202	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.016	-0.010	23.211	-0.220	-0.220	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.847	-0.915	20.966	-13.581	-13.581	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.851	0.914	17.067	15.365	15.365	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.837	0.893	19.355	12.605	12.605	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.023	0.001	21.916	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.036	0.021	17.411	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.004	-0.006	16.542	-0.506	-0.506	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.904	0.957	18.479	11.394	11.394	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.798	-0.887	19.253	-13.636	-13.636	0.000	0.000	0.000	0.000
51	A	49	ILE	0	-0.007	-0.002	14.127	0.109	0.109	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.034	-0.026	17.230	0.035	0.035	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.078	-0.039	19.680	0.486	0.486	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.019	0.004	17.767	0.489	0.489	0.000	0.000	0.000	0.000
55	A	53	HIS	0	0.002	-0.001	14.359	0.292	0.292	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.052	-0.010	18.193	0.311	0.311	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.021	-0.021	18.771	-0.777	-0.777	0.000	0.000	0.000	0.000
58	A	56	PRO	0	0.023	0.015	15.387	0.459	0.459	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.762	-0.869	18.349	-13.443	-13.443	0.000	0.000	0.000	0.000
60	A	58	GLN	0	0.006	-0.008	19.152	-0.712	-0.712	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.842	0.914	19.410	13.624	13.624	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.796	-0.880	14.815	-20.222	-20.222	0.000	0.000	0.000	0.000
63	A	61	PHE	0	-0.057	-0.020	14.864	-1.612	-1.612	0.000	0.000	0.000	0.000
64	A	62	GLN	0	0.020	0.000	15.284	-0.258	-0.258	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.001	0.007	10.457	-1.353	-1.353	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.013	-0.014	10.383	-2.787	-2.787	0.000	0.000	0.000	0.000
67	A	65	ILE	0	-0.004	-0.011	11.040	-1.514	-1.514	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.816	0.874	9.336	22.641	22.641	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.758	-0.870	6.097	-46.301	-46.301	0.000	0.000	0.000	0.000
70	A	68	LEU	0	-0.055	-0.027	6.807	-2.590	-2.590	0.000	0.000	0.000	0.000
71	A	69	TRP	0	0.004	-0.015	9.572	1.583	1.583	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.896	-0.932	5.124	-37.703	-37.703	0.000	0.000	0.000	0.000
74	A	72	PRO	0	-0.029	-0.016	6.098	3.571	3.571	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.876	-0.943	9.317	-26.354	-26.354	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.778	0.863	11.910	17.373	17.373	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.758	-0.892	14.665	-18.124	-18.124	0.000	0.000	0.000	0.000
78	A	76	PHE	0	0.013	0.013	9.714	0.356	0.356	0.000	0.000	0.000	0.000
79	A	77	GLN	0	0.056	0.033	11.316	1.856	1.856	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.006	-0.010	14.434	1.069	1.069	0.000	0.000	0.000	0.000
81	A	79	ALA	0	-0.002	-0.006	14.605	0.949	0.949	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.035	0.018	13.630	0.600	0.600	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.015	0.014	15.619	0.872	0.872	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.820	-0.883	19.195	-13.852	-13.852	0.000	0.000	0.000	0.000
85	A	83	ILE	0	-0.017	-0.013	15.158	0.857	0.857	0.000	0.000	0.000	0.000
86	A	84	MET	0	0.014	0.023	18.842	0.446	0.446	0.000	0.000	0.000	0.000
87	A	85	GLN	0	-0.021	-0.017	20.352	1.119	1.119	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.860	0.934	21.243	14.397	14.397	0.000	0.000	0.000	0.000
89	A	87	TYR	0	0.014	-0.014	18.369	0.178	0.178	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.864	0.950	23.195	11.379	11.379	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.922	0.955	25.749	10.694	10.694	0.000	0.000	0.000	0.000
92	A	90	HIS	0	0.029	0.014	24.272	0.465	0.465	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.048	-0.005	21.939	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	92	ASN	0	-0.006	0.008	25.203	0.625	0.625	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.756	-0.881	26.011	-10.911	-10.911	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.070	-0.049	24.961	-0.356	-0.356	0.000	0.000	0.000	0.000
97	A	95	HIS	0	0.019	0.013	20.831	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.011	0.025	22.055	-0.529	-0.529	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.038	0.013	21.710	-0.353	-0.353	0.000	0.000	0.000	0.000
100	A	98	PHE	0	0.002	0.003	14.325	-0.544	-0.544	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.001	-0.016	18.233	-0.689	-0.689	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.770	-0.868	20.607	-12.673	-12.673	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.785	-0.849	14.209	-20.937	-20.937	0.000	0.000	0.000	0.000
104	A	102	LEU	0	-0.012	-0.004	14.266	-0.752	-0.752	0.000	0.000	0.000	0.000
105	A	103	ILE	0	-0.034	-0.003	16.924	0.051	0.051	0.000	0.000	0.000	0.000
106	A	104	VAL	0	-0.038	0.001	17.761	0.265	0.265	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.003	0.007	12.253	-0.488	-0.488	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.788	0.890	8.772	30.384	30.384	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.005	-0.022	15.391	0.205	0.205	0.000	0.000	0.000	0.000
110	A	108	TRP	0	0.028	0.000	19.116	0.560	0.560	0.000	0.000	0.000	0.000
111	A	109	TRP	0	0.034	0.011	21.453	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.782	-0.857	20.093	-15.382	-15.382	0.000	0.000	0.000	0.000
113	A	111	SER	0	0.044	0.031	18.279	0.202	0.202	0.000	0.000	0.000	0.000
114	A	112	VAL	0	0.027	0.008	20.304	0.211	0.211	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.766	-0.868	22.809	-11.145	-11.145	0.000	0.000	0.000	0.000
116	A	114	SER	0	-0.081	-0.046	22.145	0.575	0.575	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.024	-0.011	18.635	0.131	0.131	0.000	0.000	0.000	0.000
118	A	116	VAL	0	0.016	0.016	22.996	0.350	0.350	0.000	0.000	0.000	0.000
119	A	117	PRO	0	0.004	0.005	26.290	0.286	0.286	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.049	-0.035	25.740	0.391	0.391	0.000	0.000	0.000	0.000
121	A	119	PHE	0	0.000	0.011	23.178	0.179	0.179	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.048	0.025	24.776	0.196	0.196	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.041	0.036	27.634	0.374	0.374	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.872	-0.954	29.354	-10.105	-10.105	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.044	-0.020	25.557	0.271	0.271	0.000	0.000	0.000	0.000
126	A	124	PHE	0	-0.008	-0.018	29.278	0.198	0.198	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.042	-0.010	32.781	0.348	0.348	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.899	0.959	32.578	9.889	9.889	0.000	0.000	0.000	0.000
129	A	127	HIS	1	0.768	0.864	31.700	9.773	9.773	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.095	0.048	34.611	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.801	-0.905	36.108	-8.842	-8.842	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.031	-0.017	31.346	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	131	ILE	0	0.021	0.019	32.902	-0.285	-0.285	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.011	0.001	33.588	-0.252	-0.252	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.008	0.009	31.469	0.010	0.010	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.065	-0.035	26.090	-0.460	-0.460	0.000	0.000	0.000	0.000
137	A	135	ILE	0	0.047	0.030	30.244	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	136	PRO	0	0.013	-0.004	32.323	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.853	0.929	25.936	11.847	11.847	0.000	0.000	0.000	0.000
140	A	138	TRP	0	-0.060	-0.061	26.028	-0.127	-0.127	0.000	0.000	0.000	0.000
141	A	139	ILE	0	0.017	0.017	29.403	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	140	ALA	0	0.010	0.005	32.605	0.014	0.014	0.000	0.000	0.000	0.000
143	A	141	SER	0	-0.038	-0.023	27.015	-0.219	-0.219	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.894	-0.941	27.955	-10.165	-10.165	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.007	0.000	21.870	-0.130	-0.130	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.051	0.011	25.681	0.110	0.110	0.000	0.000	0.000	0.000
147	A	145	TRP	0	0.002	-0.004	22.788	0.366	0.366	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.015	0.015	23.120	0.030	0.030	0.000	0.000	0.000	0.000
149	A	147	GLN	0	-0.033	-0.010	26.267	0.262	0.262	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.742	0.812	27.178	11.238	11.238	0.000	0.000	0.000	0.000
151	A	149	ALA	0	-0.010	-0.011	25.936	0.208	0.208	0.000	0.000	0.000	0.000
152	A	150	ALA	0	0.004	0.002	28.039	0.208	0.208	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.003	0.003	31.378	0.277	0.277	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.033	-0.021	29.308	0.243	0.243	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.000	-0.005	29.932	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	154	GLN	0	0.060	0.028	31.102	0.099	0.099	0.000	0.000	0.000	0.000
157	A	155	LEU	0	-0.026	0.003	32.094	0.239	0.239	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.882	0.924	30.111	10.520	10.520	0.000	0.000	0.000	0.000
159	A	157	TYR	0	-0.037	-0.018	33.303	0.120	0.120	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.916	0.974	37.794	8.387	8.387	0.000	0.000	0.000	0.000
161	A	159	GLN	0	0.069	0.025	41.002	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.894	0.945	37.732	8.468	8.468	0.000	0.000	0.000	0.000
163	A	161	MET	0	-0.056	-0.001	38.004	-0.214	-0.214	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.814	-0.896	39.875	-7.484	-7.484	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.776	-0.894	41.096	-6.945	-6.945	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.880	-0.937	43.603	-6.908	-6.908	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.012	-0.002	36.756	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.046	-0.035	38.127	-0.190	-0.190	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.002	-0.014	39.988	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	168	TRP	0	0.033	0.029	36.981	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	169	ILE	0	-0.027	-0.022	34.895	-0.100	-0.100	0.000	0.000	0.000	0.000
172	A	170	ILE	0	-0.035	-0.028	37.623	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.043	0.024	39.272	0.005	0.005	0.000	0.000	0.000	0.000
174	A	172	GLN	0	-0.054	-0.019	37.630	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.023	-0.011	33.435	-0.140	-0.140	0.000	0.000	0.000	0.000
176	A	174	HIS	0	-0.025	-0.013	37.213	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	175	SER	0	0.000	-0.003	40.040	0.056	0.056	0.000	0.000	0.000	0.000
178	A	176	SER	0	-0.019	0.010	33.609	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.907	0.934	31.867	9.800	9.800	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.833	-0.896	30.395	-10.361	-10.361	0.000	0.000	0.000	0.000
181	A	179	PHE	0	0.024	0.008	30.650	0.173	0.173	0.000	0.000	0.000	0.000
182	A	180	PHE	0	-0.001	-0.016	27.189	0.148	0.148	0.000	0.000	0.000	0.000
183	A	181	ILE	0	0.056	0.053	30.382	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	182	GLN	0	0.036	0.005	32.996	0.238	0.238	0.000	0.000	0.000	0.000
185	A	183	LYS	1	0.847	0.921	33.078	9.014	9.014	0.000	0.000	0.000	0.000
186	A	184	ALA	0	-0.018	0.005	31.740	0.052	0.052	0.000	0.000	0.000	0.000
187	A	185	ILE	0	0.069	0.035	33.784	0.116	0.116	0.000	0.000	0.000	0.000
188	A	186	GLY	0	0.024	0.001	37.220	0.181	0.181	0.000	0.000	0.000	0.000
189	A	187	TRP	0	-0.130	-0.053	30.131	0.126	0.126	0.000	0.000	0.000	0.000
190	A	188	VAL	0	0.046	0.007	35.639	0.126	0.126	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.046	0.036	37.404	0.150	0.150	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.837	0.917	37.067	8.358	8.358	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.891	-0.934	37.162	-8.199	-8.199	0.000	0.000	0.000	0.000
194	A	192	TYR	0	-0.033	-0.036	40.054	0.067	0.067	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.055	0.027	42.063	0.164	0.164	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.778	0.872	39.637	8.114	8.114	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.099	-0.044	43.262	0.013	0.013	0.000	0.000	0.000	0.000
198	A	196	ASN	0	0.002	-0.008	45.743	0.255	0.255	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.025	0.022	47.438	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.825	-0.890	48.952	-6.062	-6.062	0.000	0.000	0.000	0.000
201	A	199	VAL	0	-0.001	0.009	46.998	0.033	0.033	0.000	0.000	0.000	0.000
202	A	200	VAL	0	-0.034	-0.011	44.593	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	201	TRP	0	-0.009	-0.009	47.180	-0.116	-0.116	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.869	-0.928	50.255	-6.208	-6.208	0.000	0.000	0.000	0.000
205	A	203	TYR	0	0.049	0.024	43.491	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	204	VAL	0	-0.043	-0.040	45.282	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	205	GLN	0	-0.039	-0.016	47.956	0.014	0.014	0.000	0.000	0.000	0.000
208	A	206	ASN	0	-0.053	-0.025	51.139	0.137	0.137	0.000	0.000	0.000	0.000
209	A	207	ASN	0	-0.054	-0.014	46.735	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	208	GLU	-1	-0.950	-0.959	45.605	-6.794	-6.794	0.000	0.000	0.000	0.000
211	A	209	LEU	0	-0.008	-0.025	41.836	-0.231	-0.231	0.000	0.000	0.000	0.000
212	A	210	ALA	0	0.052	0.044	40.438	0.120	0.120	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.039	0.010	42.478	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.070	-0.035	36.905	0.032	0.032	0.000	0.000	0.000	0.000
215	A	213	SER	0	0.024	-0.020	38.610	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.912	0.965	40.862	6.446	6.446	0.000	0.000	0.000	0.000
217	A	215	ARG	1	0.922	0.956	40.560	7.664	7.664	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-0.836	-0.916	39.019	-8.121	-8.121	0.000	0.000	0.000	0.000
219	A	217	ALA	0	0.059	0.048	41.790	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	218	ILE	0	0.062	0.029	42.916	0.033	0.033	0.000	0.000	0.000	0.000
221	A	219	LYS	1	0.790	0.896	40.047	7.984	7.984	0.000	0.000	0.000	0.000
222	A	220	HIS	0	0.008	-0.015	42.274	0.003	0.003	0.000	0.000	0.000	0.000
223	A	221	ILE	0	0.036	0.037	47.253	0.055	0.055	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.932	0.969	49.167	6.497	6.497	0.000	0.000	0.000	0.000
225	A	223	GLN	0	-0.097	-0.051	50.884	0.022	0.022	0.000	0.000	0.000	0.000
226	A	224	ASN	0	-0.027	-0.017	52.168	0.125	0.125	0.000	0.000	0.000	0.000
227	A	225	TYR	-1	-0.952	-0.980	51.798	-5.616	-5.616	0.000	0.000	0.000	0.000

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