FMO DATABASE

FMODB ID: 87VJY

Calculation Name: 5NLC-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5NLC

Chain ID: B

ChEMBL ID:

UniProt ID: Q31LH9

Base Structure: X-ray

Registration Date: 2025-10-04

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2528162.780045
FMO2-HF: Nuclear repulsion	2446190.874787
FMO2-HF: Total energy	-81971.905258
FMO2-MP2: Total energy	-82214.739765

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-30.386	-28.64	14.878	-7.005	-9.618	-0.086

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.897

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	5	ALA	0	0.020	0.001	2.579	6.157	7.935	0.128	-0.618	-1.288	0.000
4	A	6	GLU	-1	-0.899	-0.942	2.814	-38.476	-37.257	0.069	-0.376	-0.912	-0.004
5	A	7	ARG	1	0.902	0.964	3.715	59.797	60.387	0.001	-0.144	-0.447	-0.001
33	A	35	GLU	-1	-0.821	-0.917	1.936	-88.824	-90.665	14.680	-5.867	-6.971	-0.081
6	A	8	LEU	0	-0.019	-0.015	5.955	6.754	6.754	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.010	0.002	7.784	4.327	4.327	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.003	0.005	8.219	4.351	4.351	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.029	0.020	9.831	2.796	2.796	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.854	0.904	10.893	27.111	27.111	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.068	-0.030	12.998	1.916	1.916	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.029	-0.018	14.041	0.148	0.148	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.035	-0.008	16.372	0.856	0.856	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.037	0.031	19.066	0.126	0.126	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.031	-0.006	22.254	-0.250	-0.250	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.012	0.001	23.427	0.154	0.154	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.040	-0.011	20.196	0.211	0.211	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.011	-0.004	19.760	-0.970	-0.970	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.018	0.010	12.863	0.131	0.131	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.037	-0.020	16.613	-0.143	-0.143	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.032	0.017	11.943	-0.476	-0.476	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.067	-0.059	13.964	1.139	1.139	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.032	-0.010	13.375	-1.003	-1.003	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.906	0.968	14.447	17.763	17.763	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.076	-0.048	15.643	-0.827	-0.827	0.000	0.000	0.000	0.000
26	A	28	HIS	0	0.047	0.048	9.740	-0.390	-0.390	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.013	0.001	9.922	1.529	1.529	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.072	0.025	11.166	-1.607	-1.607	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.034	0.017	8.120	-0.606	-0.606	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.028	0.018	6.696	-2.769	-2.769	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.004	-0.004	7.789	-1.831	-1.831	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.806	0.854	8.923	19.442	19.442	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.007	-0.010	5.795	-0.308	-0.308	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.046	-0.035	7.637	1.029	1.029	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.006	0.013	7.140	1.773	1.773	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.028	0.002	5.822	0.873	0.873	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.054	0.028	7.948	0.818	0.818	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.075	-0.039	10.623	0.930	0.930	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.887	0.929	12.215	19.760	19.760	0.000	0.000	0.000	0.000
41	A	43	HIS	0	0.072	0.067	15.598	0.739	0.739	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.054	0.035	11.201	-1.333	-1.333	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.028	0.000	16.436	1.374	1.374	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.757	-0.848	16.895	-18.700	-18.700	0.000	0.000	0.000	0.000
45	A	47	ASN	0	0.021	-0.011	20.276	0.355	0.355	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.950	0.972	22.658	12.991	12.991	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.054	0.019	23.240	-0.364	-0.364	0.000	0.000	0.000	0.000
48	A	50	GLN	0	-0.001	-0.008	24.714	0.219	0.219	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.866	-0.937	19.703	-15.369	-15.369	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.023	0.009	19.810	-0.503	-0.503	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.025	-0.013	20.449	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.004	0.001	20.523	0.057	0.057	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.833	0.903	15.156	18.473	18.473	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.020	-0.021	17.087	0.208	0.208	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.011	0.003	19.492	0.096	0.096	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.938	-0.965	15.349	-16.989	-16.989	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.054	-0.037	12.705	-1.113	-1.113	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.019	-0.003	16.523	0.157	0.157	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.787	-0.841	15.854	-16.327	-16.327	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.048	-0.017	12.877	-0.278	-0.278	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.054	0.039	17.297	0.358	0.358	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.892	-0.954	18.115	-15.560	-15.560	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.046	-0.016	14.475	-0.583	-0.583	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.034	-0.004	18.418	1.126	1.126	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.016	0.001	16.440	-0.948	-0.948	0.000	0.000	0.000	0.000
66	A	68	HIS	1	0.795	0.867	19.928	15.523	15.523	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.043	-0.007	21.733	-0.542	-0.542	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.017	0.001	20.054	0.289	0.289	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.023	0.002	24.195	0.030	0.030	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.841	0.914	26.001	9.692	9.692	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.029	0.023	29.737	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.018	0.001	30.508	0.075	0.075	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.089	0.047	33.192	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.039	0.009	34.944	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.889	0.951	29.538	10.444	10.444	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.044	0.023	31.659	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.884	0.927	33.085	8.066	8.066	0.000	0.000	0.000	0.000
78	A	80	LYS	1	1.000	1.004	29.217	9.816	9.816	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.002	-0.011	28.344	-0.382	-0.382	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.038	0.019	28.692	-0.341	-0.341	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.909	-0.948	29.683	-9.832	-9.832	0.000	0.000	0.000	0.000
82	A	84	HIS	1	0.822	0.915	24.829	11.296	11.296	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.007	0.011	22.241	-0.593	-0.593	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.801	-0.893	23.617	-12.200	-12.200	0.000	0.000	0.000	0.000
85	A	87	TRP	0	-0.020	-0.012	23.870	0.445	0.445	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.008	-0.013	25.665	-0.429	-0.429	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.043	0.011	24.365	0.055	0.055	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.004	-0.018	27.851	0.275	0.275	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.019	-0.011	30.008	0.241	0.241	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.777	-0.884	33.437	-9.232	-9.232	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.019	0.018	35.818	0.258	0.258	0.000	0.000	0.000	0.000
92	A	94	TRP	0	0.142	0.064	39.085	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.049	0.032	41.295	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.123	-0.051	34.205	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.033	0.007	37.229	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.838	-0.919	38.253	-7.267	-7.267	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.813	0.898	37.301	8.358	8.358	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.048	-0.038	33.373	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.724	-0.852	36.825	-8.139	-8.139	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.958	0.968	38.939	7.510	7.510	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.069	-0.038	35.409	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.018	-0.012	35.478	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.031	0.022	36.686	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.836	-0.896	39.575	-7.623	-7.623	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.061	-0.033	34.398	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.027	0.035	35.303	-0.184	-0.184	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.790	0.890	27.188	10.538	10.538	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.032	0.002	32.301	0.161	0.161	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.046	-0.010	29.822	-0.301	-0.301	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.917	0.964	27.052	11.613	11.613	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.007	-0.005	29.200	-0.378	-0.378	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.075	-0.021	28.421	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.055	0.027	30.954	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.032	-0.027	29.815	-0.446	-0.446	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.026	0.013	32.677	0.289	0.289	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.791	0.897	33.587	8.762	8.762	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.014	0.004	33.634	0.242	0.242	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.017	0.017	33.066	0.152	0.152	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.003	-0.007	35.658	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.755	-0.895	30.703	-10.806	-10.806	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.017	0.007	33.264	0.184	0.184	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.052	-0.029	30.102	0.077	0.077	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.888	0.954	26.150	11.681	11.681	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.020	0.023	32.324	0.314	0.314	0.000	0.000	0.000	0.000
125	A	127	GLY	0	-0.002	-0.027	33.450	-0.382	-0.382	0.000	0.000	0.000	0.000
126	A	128	TRP	0	0.006	0.003	35.450	0.259	0.259	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.771	-0.877	38.176	-7.772	-7.772	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.003	-0.021	39.448	0.014	0.014	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.024	-0.007	41.529	0.072	0.072	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.867	-0.933	43.044	-7.283	-7.283	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.069	-0.041	37.999	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.844	0.893	42.194	7.460	7.460	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.016	0.005	44.947	0.109	0.109	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.844	-0.924	43.464	-7.011	-7.011	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.058	-0.008	40.429	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.012	0.001	43.806	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.004	-0.006	45.543	0.105	0.105	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.047	-0.039	39.193	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.042	-0.031	41.340	-0.194	-0.194	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.042	-0.020	43.395	0.073	0.073	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.071	-0.017	39.475	0.031	0.031	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.021	-0.010	41.649	0.082	0.082	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.050	-0.020	38.268	0.109	0.109	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.033	-0.016	34.865	-0.331	-0.331	0.000	0.000	0.000	0.000
145	A	147	GLN	0	0.005	0.004	32.032	0.021	0.021	0.000	0.000	0.000	0.000
146	A	148	ILE	0	0.038	0.022	32.889	-0.417	-0.417	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.765	0.872	29.360	10.457	10.457	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.083	0.047	31.950	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.009	0.028	31.925	0.104	0.104	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.117	-0.040	25.153	-0.426	-0.426	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.028	0.017	28.298	0.358	0.358	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.071	-0.065	25.695	-0.740	-0.740	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.080	0.056	26.357	0.452	0.452	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.004	0.010	27.649	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.046	-0.044	25.363	-0.241	-0.241	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.007	0.000	27.397	0.355	0.355	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.027	0.016	28.784	0.245	0.245	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.013	-0.034	27.946	-0.469	-0.469	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.028	0.000	26.220	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.035	0.020	27.776	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.805	-0.875	31.384	-9.574	-9.574	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.020	-0.023	25.960	0.032	0.032	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.046	-0.035	28.654	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.024	0.018	29.733	0.111	0.111	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.016	-0.004	29.536	0.169	0.169	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.000	-0.025	25.058	0.056	0.056	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.024	0.017	30.485	0.075	0.075	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.025	-0.020	33.205	0.192	0.192	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.006	0.002	31.728	0.195	0.195	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.810	0.889	31.630	10.014	10.014	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.013	-0.009	33.884	0.157	0.157	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.006	0.004	37.076	0.174	0.174	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.030	0.005	34.455	0.136	0.136	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.003	0.000	36.562	0.133	0.133	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.843	-0.887	38.772	-7.348	-7.348	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.016	-0.001	38.198	0.166	0.166	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.061	-0.045	37.728	-0.120	-0.120	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.009	-0.005	40.366	0.137	0.137	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.057	-0.031	43.866	0.066	0.066	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.001	-0.003	42.239	0.171	0.171	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.010	0.006	42.034	-0.205	-0.205	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.034	-0.006	42.629	0.077	0.077	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.021	0.002	38.511	-0.181	-0.181	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.912	0.948	32.202	9.398	9.398	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.009	0.008	34.199	-0.421	-0.421	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.032	0.007	31.150	0.056	0.056	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.870	-0.894	27.589	-11.811	-11.811	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.065	0.028	28.463	0.297	0.297	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.004	0.008	25.553	-0.726	-0.726	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.051	-0.008	25.601	0.210	0.210	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.114	0.049	22.152	-0.282	-0.282	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.082	-0.010	19.800	-0.788	-0.788	0.000	0.000	0.000	0.000
193	A	195	SER	0	0.027	-0.021	15.331	-0.402	-0.402	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.052	-0.041	16.474	-0.603	-0.603	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.755	-0.875	19.123	-13.791	-13.791	0.000	0.000	0.000	0.000
196	A	198	TRP	0	0.019	0.003	14.906	0.722	0.722	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.012	0.009	18.545	0.427	0.427	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.015	0.016	21.145	0.483	0.483	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.010	0.009	23.087	0.479	0.479	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.013	-0.014	20.551	0.315	0.315	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.020	0.000	23.889	0.373	0.373	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.797	-0.871	26.585	-9.818	-9.818	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.006	0.009	27.557	0.363	0.363	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.034	-0.021	24.383	0.212	0.212	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.008	-0.018	25.326	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	208	TRP	0	-0.102	-0.052	20.387	-0.857	-0.857	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.033	0.037	17.221	0.213	0.213	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.853	0.925	18.126	13.422	13.422	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.024	0.000	12.568	0.406	0.406	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.029	0.029	12.745	-0.538	-0.538	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.019	-0.002	10.763	-2.314	-2.314	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.039	-0.010	9.104	-2.739	-2.739	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.036	0.001	7.543	-3.544	-3.544	0.000	0.000	0.000	0.000
214	A	216	PHE	0	-0.031	-0.042	6.105	-7.127	-7.127	0.000	0.000	0.000	0.000
215	A	217	GLY	-1	-0.896	-0.934	5.980	-36.214	-36.214	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)