FMO DATABASE

FMODB ID: G4LM1

Calculation Name: 2NSF-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NLC1

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2929425.751177
FMO2-HF: Nuclear repulsion	2837305.783978
FMO2-HF: Total energy	-92119.967199
FMO2-MP2: Total energy	-92391.035212

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.
-211.062	-205.442	3.188	-2.735	-6.071	-0.019

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 : 0.846 / q_NPA : 0.909

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	THR	0	0.037	0.007	3.861	-1.050	0.513	-0.014	-0.695	-0.854	0.000
163	A	163	GLU	-1	-0.810	-0.894	4.049	-46.946	-46.686	0.000	-0.058	-0.201	0.000
167	A	167	ARG	1	0.845	0.890	2.433	53.725	55.375	2.298	-0.942	-3.006	-0.007
190	A	190	ASP	-1	-0.789	-0.878	4.904	-34.663	-34.606	-0.001	-0.001	-0.055	0.000
193	A	193	SER	0	-0.069	-0.050	2.936	-2.346	-1.847	0.071	-0.142	-0.428	-0.001
194	A	194	SER	0	-0.026	-0.013	4.854	-1.457	-1.359	-0.001	-0.003	-0.093	0.000
195	A	195	THR	0	-0.051	-0.022	2.639	-5.926	-4.556	0.837	-0.886	-1.320	-0.011
196	A	196	ARG	1	0.835	0.895	4.912	22.343	22.376	-0.001	-0.004	-0.028	0.000
197	A	197	TYR	0	-0.011	-0.017	4.621	-3.832	-3.742	-0.001	-0.004	-0.086	0.000
4	A	4	PHE	0	0.032	-0.007	6.686	0.594	0.594	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.019	-0.002	9.672	0.024	0.024	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.860	-0.900	7.238	-38.545	-38.545	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.039	0.007	8.069	0.766	0.766	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.039	0.024	11.101	1.823	1.823	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.049	0.025	14.551	-0.414	-0.414	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.854	-0.934	17.513	-14.406	-14.406	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.927	-0.952	11.408	-23.549	-23.549	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.868	0.933	13.257	20.708	20.708	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.014	15.030	0.429	0.429	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.036	-0.036	16.360	0.906	0.906	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.017	-0.016	11.035	0.421	0.421	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.056	0.041	15.437	0.406	0.406	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.838	0.900	18.321	13.852	13.852	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.021	-0.001	16.197	0.665	0.665	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.045	0.011	18.213	0.420	0.420	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.020	-0.016	19.035	0.678	0.678	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.041	-0.020	22.257	0.818	0.818	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.058	-0.025	19.592	0.823	0.823	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.057	0.016	22.196	0.495	0.495	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.001	-0.016	24.112	0.583	0.583	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.879	0.949	21.023	13.392	13.392	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.025	0.014	24.056	0.594	0.594	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.020	0.012	27.263	0.324	0.324	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.072	-0.037	29.891	0.481	0.481	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.051	-0.023	28.032	0.233	0.233	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.008	0.040	30.852	0.137	0.137	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.843	-0.916	33.450	-8.013	-8.013	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.061	-0.067	37.275	-0.235	-0.235	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.043	-0.023	39.472	0.068	0.068	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.802	-0.898	35.405	-8.690	-8.690	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.010	-0.007	34.792	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.020	0.006	36.952	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.901	-0.927	36.430	-8.241	-8.241	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.031	-0.021	33.845	-0.232	-0.232	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.015	-0.006	29.605	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.050	-0.036	25.576	0.119	0.119	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.057	-0.021	24.898	-0.318	-0.318	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.894	-0.952	28.707	-9.040	-9.040	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.028	-0.013	31.572	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.065	-0.024	28.777	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.052	0.012	33.049	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.837	0.893	31.564	9.037	9.037	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.024	-0.002	32.742	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.034	0.040	33.519	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.017	0.004	26.506	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.010	-0.002	29.404	-0.321	-0.321	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.016	0.017	31.163	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.016	0.008	25.763	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.015	-0.003	25.565	-0.303	-0.303	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.044	0.036	27.878	-0.259	-0.259	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.017	-0.011	30.617	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.004	0.012	24.113	-0.289	-0.289	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.029	0.010	26.949	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.024	0.012	27.919	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.018	0.014	28.536	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.036	-0.024	23.187	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.051	-0.021	26.999	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.057	-0.018	29.763	0.255	0.255	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.005	25.127	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.001	0.007	25.014	-0.205	-0.205	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.015	-0.005	28.608	0.274	0.274	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.024	0.027	30.267	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.042	-0.019	27.593	0.114	0.114	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.028	-0.049	28.859	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.028	-0.013	31.915	0.273	0.273	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.005	0.017	33.400	0.223	0.223	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-1.008	-1.005	34.379	-8.023	-8.023	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.966	-0.986	33.649	-9.549	-9.549	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.022	-0.010	33.165	0.334	0.334	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.039	0.016	31.313	-0.382	-0.382	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.038	-0.002	25.399	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.036	0.004	28.374	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.010	33.226	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.005	-0.027	35.977	0.094	0.094	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.003	-0.007	33.605	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.857	-0.904	34.878	-8.404	-8.404	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.053	0.032	37.580	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.890	0.957	28.478	10.427	10.427	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.026	-0.027	33.794	-0.319	-0.319	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.925	-0.962	35.975	-7.566	-7.566	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.888	-0.949	34.048	-9.024	-9.024	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.011	-0.006	31.665	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.019	0.002	35.698	0.056	0.056	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.005	0.012	38.860	0.116	0.116	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.030	0.012	37.204	0.113	0.113	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.073	-0.056	37.169	0.048	0.048	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.076	-0.050	38.475	0.174	0.174	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.046	-0.005	38.726	0.202	0.202	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.009	-0.005	40.728	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.079	0.020	38.485	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.806	-0.886	37.828	-7.864	-7.864	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.062	-0.030	38.831	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.013	0.009	35.339	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.792	0.879	34.044	8.379	8.379	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.014	0.000	34.217	-0.312	-0.312	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.014	0.006	34.535	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.022	0.005	26.828	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.948	-0.971	30.785	-9.242	-9.242	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.005	-0.006	31.774	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.036	-0.032	31.129	-0.206	-0.206	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.023	0.006	26.650	-0.367	-0.367	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.024	-0.007	28.391	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.899	0.943	30.818	8.943	8.943	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.045	0.027	24.215	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.794	-0.877	24.792	-12.412	-12.412	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.067	-0.029	26.956	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.053	0.028	28.790	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.008	-0.007	21.462	-0.294	-0.294	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.885	0.932	26.063	10.282	10.282	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.974	-0.982	27.573	-9.256	-9.256	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.046	-0.019	25.728	0.232	0.232	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.018	-0.004	27.330	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.962	-0.996	24.181	-12.993	-12.993	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.878	-0.937	25.110	-11.351	-11.351	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.011	0.022	26.714	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.002	-0.010	21.989	-0.622	-0.622	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.093	-0.063	22.280	-0.752	-0.752	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.012	0.011	23.676	0.181	0.181	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.957	-0.980	25.005	-12.786	-12.786	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.025	0.004	25.170	0.506	0.506	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.006	0.003	25.885	-0.481	-0.481	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.011	-0.020	22.195	0.151	0.151	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.014	-0.015	25.690	0.250	0.250	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.055	-0.035	23.414	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.021	0.023	25.585	-0.152	-0.152	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.841	0.912	17.671	16.948	16.948	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.056	0.032	23.790	0.362	0.362	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.048	-0.026	20.389	-0.729	-0.729	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.078	0.057	19.687	0.595	0.595	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.069	0.029	21.615	-0.556	-0.556	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.024	-0.007	19.037	-0.420	-0.420	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.811	-0.898	17.182	-19.336	-19.336	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.010	-0.018	18.915	-0.402	-0.402	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.006	0.016	17.578	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.041	-0.034	12.121	-1.052	-1.052	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.057	-0.035	16.287	0.040	0.040	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.868	0.923	19.251	12.614	12.614	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.010	-0.018	15.116	0.220	0.220	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.859	0.912	15.278	17.000	17.000	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.858	-0.909	17.269	-12.924	-12.924	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.060	-0.024	19.268	0.384	0.384	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.011	-0.007	15.888	0.299	0.299	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.006	0.014	16.579	0.065	0.065	0.000	0.000	0.000	0.000
148	A	148	HIS	1	0.769	0.845	19.533	13.478	13.478	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.014	0.008	20.995	0.605	0.605	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.024	0.002	19.696	0.435	0.435	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.699	-0.814	22.881	-12.558	-12.558	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.012	0.000	25.383	0.505	0.505	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.016	0.011	27.017	0.423	0.423	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.019	0.014	27.419	0.378	0.378	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.035	-0.031	25.368	0.062	0.062	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.048	-0.001	21.292	-0.353	-0.353	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.034	-0.038	18.774	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.050	-0.003	15.120	-0.287	-0.287	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.004	-0.001	14.278	-1.357	-1.357	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.823	-0.898	14.726	-15.445	-15.445	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.057	-0.012	12.291	-0.092	-0.092	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.024	0.009	10.675	-1.519	-1.519	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.014	0.000	5.584	-2.386	-2.386	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.002	0.014	6.535	-0.331	-0.331	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.005	0.011	8.812	0.124	0.124	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.021	-0.013	6.423	-0.413	-0.413	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.020	-0.001	8.848	2.036	2.036	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.026	0.024	7.700	1.381	1.381	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.006	0.010	7.902	1.153	1.153	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.786	-0.875	9.706	-17.043	-17.043	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.024	-0.007	13.102	1.368	1.368	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.014	-0.005	11.333	0.943	0.943	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.001	0.006	11.172	1.752	1.752	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.891	0.961	15.091	15.167	15.167	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.056	0.025	15.978	0.382	0.382	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.012	-0.007	16.118	0.841	0.841	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.127	-0.074	18.760	0.804	0.804	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.043	-0.032	20.921	0.345	0.345	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.008	0.007	22.404	0.562	0.562	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.031	-0.014	21.764	0.351	0.351	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	-0.006	20.266	-0.648	-0.648	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.941	-0.974	19.887	-11.919	-11.919	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.026	0.004	19.668	0.291	0.291	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.026	0.001	16.794	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.051	-0.037	12.101	-0.891	-0.891	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.019	0.021	10.989	0.473	0.473	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.019	-0.019	8.488	-1.402	-1.402	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.923	-0.968	6.926	-20.757	-20.757	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.057	-0.036	7.753	-0.414	-0.414	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.023	-0.007	9.531	1.418	1.418	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.028	0.023	13.055	-0.553	-0.553	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.020	0.021	16.281	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.028	-0.016	19.530	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.060	0.019	20.562	0.464	0.464	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.090	-0.038	22.341	-0.379	-0.379	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.916	-0.954	23.939	-10.841	-10.841	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.854	-0.911	16.427	-16.694	-16.694	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.027	-0.017	19.336	0.390	0.390	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.010	-0.007	13.588	-0.735	-0.735	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.003	0.007	15.387	0.680	0.680	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.013	-0.011	12.940	-1.318	-1.318	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.085	0.031	11.986	1.354	1.354	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.002	0.000	9.959	-1.501	-1.501	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.009	0.007	5.795	1.224	1.224	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.022	0.001	8.862	0.902	0.902	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.006	0.013	12.246	1.271	1.271	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.007	-0.004	8.609	0.712	0.712	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.018	-0.001	10.497	0.545	0.545	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.874	0.938	13.275	14.875	14.875	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.009	-0.023	15.971	0.338	0.338	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.011	0.000	14.296	0.663	0.663	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.043	-0.018	16.343	0.454	0.454	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.034	0.023	18.055	0.686	0.686	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.753	0.843	20.125	14.263	14.263	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.056	0.033	21.744	0.035	0.035	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.053	-0.002	20.054	-0.872	-0.872	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.931	-0.956	20.339	-12.408	-12.408	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.068	-0.026	17.064	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.063	-0.030	14.765	-1.123	-1.123	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.002	0.005	16.906	1.001	1.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.038	0.006	17.610	-0.900	-0.900	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.000	0.005	18.391	0.374	0.374	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.013	-0.013	20.210	0.534	0.534	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.053	-0.017	23.036	0.520	0.520	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.939	-0.965	24.782	-10.299	-10.299	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.015	-0.008	20.529	-0.506	-0.506	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.006	0.019	21.132	0.406	0.406	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.870	-0.943	22.203	-12.344	-12.344	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.036	0.003	19.423	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.039	-0.024	19.570	0.619	0.619	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.935	0.961	21.011	10.481	10.481	0.000	0.000	0.000	0.000
240	A	240	TRP	-1	-0.928	-0.953	16.988	-13.810	-13.810	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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