FMO DATABASE

FMODB ID: ZLK3N

Calculation Name: 5LUJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

PDB ID: 5LUJ

Chain ID: A

ChEMBL ID:

UniProt ID: E9LVH9

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3540801.903873
FMO2-HF: Nuclear repulsion	3441863.386049
FMO2-HF: Total energy	-98938.517824
FMO2-MP2: Total energy	-99230.838648

3D Structure

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.
-27.108	-25.483	-0.012	-0.634	-0.978	-0.002

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 : 0.856 / q_NPA : 0.918

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	PRO	0	0.035	0.024	3.849	2.718	4.200	-0.011	-0.628	-0.843	-0.002
5	A	6	GLU	-1	-0.891	-0.925	4.745	-43.911	-43.768	-0.001	-0.006	-0.135	0.000
4	A	5	TYR	0	0.000	-0.003	5.994	4.572	4.572	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.788	0.887	7.636	28.590	28.590	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.051	0.027	10.659	0.826	0.826	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.008	-0.004	10.943	-2.158	-2.158	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.047	0.011	11.380	-1.638	-1.638	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.036	0.003	12.313	1.494	1.494	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.033	0.000	15.354	0.369	0.369	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.765	-0.885	18.848	-13.721	-13.721	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.021	0.008	22.081	0.232	0.232	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.042	-0.022	17.701	0.260	0.260	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.036	-0.010	18.173	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.821	-0.910	21.453	-11.265	-11.265	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.015	0.006	24.098	0.605	0.605	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.902	0.937	25.863	10.136	10.136	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.009	-0.011	24.631	0.330	0.330	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.014	0.021	20.421	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.029	-0.026	17.065	0.467	0.467	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.020	-0.002	13.603	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.008	0.001	19.791	0.585	0.585	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.038	0.021	22.515	-0.351	-0.351	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.042	-0.024	24.520	0.499	0.499	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.859	-0.921	26.797	-9.883	-9.883	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.817	-0.876	29.191	-10.403	-10.403	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.934	0.967	30.779	8.432	8.432	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.058	0.051	32.577	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.030	-0.022	34.511	0.094	0.094	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.870	0.921	38.362	7.628	7.628	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.011	0.000	40.360	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.010	0.003	38.535	0.076	0.076	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.031	-0.005	35.583	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.825	-0.901	36.297	-8.077	-8.077	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.019	-0.017	36.213	-0.272	-0.272	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.045	-0.034	32.747	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.052	0.037	37.493	0.078	0.078	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.001	0.001	36.407	0.178	0.178	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.011	-0.025	33.687	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.041	-0.016	30.847	0.173	0.173	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.004	-0.006	26.026	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.025	0.013	25.550	0.039	0.039	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.012	-0.005	22.467	-0.537	-0.537	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.005	0.010	18.160	0.533	0.533	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.887	0.926	20.902	11.234	11.234	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.875	-0.925	15.787	-16.562	-16.562	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.024	-0.004	17.827	0.245	0.245	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.008	0.005	10.753	-1.034	-1.034	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.033	0.025	13.238	0.525	0.525	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.062	-0.053	13.339	-2.040	-2.040	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.052	0.030	15.432	0.325	0.325	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.013	-0.003	16.909	0.610	0.610	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.004	-0.013	20.724	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.026	0.026	23.325	0.415	0.415	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.002	-0.013	26.145	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.017	0.004	29.448	0.383	0.383	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.001	0.017	33.095	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.062	0.028	35.947	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.021	-0.005	38.446	0.099	0.099	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.084	-0.051	42.144	0.082	0.082	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.002	0.012	40.094	0.077	0.077	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.016	-0.001	39.397	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.037	0.018	34.411	-0.350	-0.350	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.020	0.003	34.665	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.101	-0.054	36.154	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.033	0.003	31.580	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.024	0.022	31.025	-0.364	-0.364	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.009	-0.004	28.460	-0.485	-0.485	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.005	0.009	26.127	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.039	0.012	26.120	-0.537	-0.537	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.929	-0.956	25.326	-11.018	-11.018	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.908	0.966	24.226	10.882	10.882	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.016	0.008	21.031	-0.638	-0.638	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.043	0.032	20.538	-0.804	-0.804	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.011	-0.014	20.159	-0.591	-0.591	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.022	-0.019	17.588	-1.003	-1.003	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.042	-0.004	15.545	-1.332	-1.332	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.031	-0.024	15.656	-0.853	-0.853	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.005	0.004	18.630	0.661	0.661	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.024	-0.013	21.487	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.012	0.015	24.506	0.415	0.415	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.017	0.000	28.067	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.006	-0.008	30.980	0.226	0.226	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.835	-0.912	33.956	-8.147	-8.147	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.043	-0.047	37.448	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.028	-0.023	39.260	0.171	0.171	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.003	-0.020	41.989	0.235	0.235	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.057	0.050	42.571	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.016	0.006	43.416	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.782	-0.846	41.238	-7.641	-7.641	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.061	0.024	41.830	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.024	0.009	37.697	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.743	-0.839	37.304	-8.636	-8.636	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.036	-0.025	38.664	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.809	0.900	35.846	8.106	8.106	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.013	0.017	33.447	-0.218	-0.218	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.949	0.974	33.197	7.862	7.862	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.028	-0.018	34.557	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.003	-0.002	29.535	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.019	-0.003	29.767	-0.634	-0.634	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.035	0.018	30.164	-0.235	-0.235	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.010	0.001	30.254	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.012	-0.013	24.326	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.850	-0.929	26.868	-11.274	-11.274	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.015	0.013	29.012	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.067	-0.035	24.568	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.035	-0.020	23.486	-0.387	-0.387	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.098	-0.057	25.709	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.863	-0.937	28.900	-9.544	-9.544	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.023	0.012	27.640	0.235	0.235	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.033	-0.063	28.575	-0.149	-0.149	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.017	-0.011	26.468	-0.356	-0.356	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.013	0.027	24.646	-0.543	-0.543	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.037	0.029	23.299	-0.633	-0.633	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.897	0.943	22.595	10.621	10.621	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.061	-0.044	20.752	-0.656	-0.656	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.797	0.899	18.386	13.075	13.075	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.011	-0.004	18.130	-0.747	-0.747	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.777	-0.856	14.007	-21.348	-21.348	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.016	-0.002	17.181	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.072	-0.044	16.039	0.151	0.151	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.726	0.815	12.885	22.888	22.888	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.045	0.037	17.386	0.262	0.262	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.006	-0.002	20.456	-0.286	-0.286	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.007	0.007	22.391	0.506	0.506	0.000	0.000	0.000	0.000
127	A	128	MET	0	0.023	0.006	25.062	-0.318	-0.318	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.056	0.022	27.788	0.273	0.273	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.004	0.016	31.414	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.002	0.001	34.238	0.220	0.220	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.001	0.003	36.338	-0.180	-0.180	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.041	0.021	34.793	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.011	0.030	32.133	-0.343	-0.343	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.025	-0.001	32.844	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.004	-0.018	34.585	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.014	-0.014	28.227	-0.266	-0.266	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.005	0.000	29.908	-0.334	-0.334	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.806	0.883	31.611	8.605	8.605	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.020	0.025	28.880	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.032	0.016	27.294	-0.250	-0.250	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.115	-0.079	28.144	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.053	-0.030	30.768	0.074	0.074	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.853	0.910	25.000	12.302	12.302	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.001	-0.006	24.866	-0.375	-0.375	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.844	-0.902	22.031	-13.715	-13.715	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.037	-0.014	20.905	-0.824	-0.824	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.935	0.968	16.131	18.923	18.923	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.009	-0.005	19.019	-0.410	-0.410	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.005	0.011	21.173	0.470	0.470	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.007	-0.007	21.898	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.034	-0.018	26.234	0.360	0.360	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.013	0.008	28.068	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.034	0.009	31.751	0.200	0.200	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.039	0.001	33.098	0.257	0.257	0.000	0.000	0.000	0.000
155	A	156	TRP	0	0.026	-0.004	35.439	0.122	0.122	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.018	-0.042	36.946	0.066	0.066	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.001	0.014	39.801	0.088	0.088	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.045	-0.038	37.338	0.261	0.261	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.844	0.903	38.796	7.640	7.640	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.030	0.042	36.410	-0.378	-0.378	0.000	0.000	0.000	0.000
161	A	162	TRP	0	0.046	0.026	32.181	0.009	0.009	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.019	-0.003	31.495	-0.373	-0.373	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.014	-0.015	31.339	-0.227	-0.227	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.024	-0.006	26.721	-0.230	-0.230	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.901	0.928	24.353	12.216	12.216	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.018	0.039	22.486	-0.517	-0.517	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.019	0.025	18.562	0.598	0.598	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.022	-0.011	21.580	0.132	0.132	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.003	0.014	23.107	0.095	0.095	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.033	-0.022	25.248	0.253	0.253	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.013	0.008	26.527	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.002	-0.015	30.330	0.250	0.250	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.036	-0.026	33.859	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.711	-0.848	36.678	-7.964	-7.964	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.058	-0.013	39.280	0.243	0.243	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.809	-0.897	39.079	-7.920	-7.920	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.002	-0.013	41.499	0.038	0.038	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.033	-0.009	42.704	0.158	0.158	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.073	-0.051	39.235	0.052	0.052	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.038	0.038	39.865	-0.201	-0.201	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.063	0.033	37.053	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.019	0.001	38.795	-0.159	-0.159	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.063	-0.036	41.343	0.087	0.087	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.022	0.019	38.180	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.038	0.026	34.199	-0.137	-0.137	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.878	0.911	34.192	8.136	8.136	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.008	-0.005	35.450	-0.187	-0.187	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.016	-0.004	33.538	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.099	0.052	27.377	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.029	-0.021	31.334	-0.467	-0.467	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.071	-0.017	33.727	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.012	0.013	27.883	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.002	0.013	27.371	0.107	0.107	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.012	-0.008	27.687	-0.323	-0.323	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.012	0.011	25.070	-0.318	-0.318	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.019	0.014	22.683	-0.464	-0.464	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.058	0.049	18.890	0.070	0.070	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.796	0.887	21.257	11.153	11.153	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.024	-0.008	23.784	-0.124	-0.124	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.081	-0.081	25.626	0.189	0.189	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.029	0.021	26.322	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.750	-0.809	29.561	-8.566	-8.566	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.001	-0.026	30.677	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.854	-0.932	33.932	-8.136	-8.136	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.011	0.020	36.774	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.067	-0.034	36.635	0.035	0.035	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.043	0.004	38.656	0.063	0.063	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.028	-0.024	38.389	-0.201	-0.201	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.033	0.010	38.260	-0.135	-0.135	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.002	0.017	35.443	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.002	-0.017	32.476	-0.215	-0.215	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.059	-0.041	33.405	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.002	0.013	35.462	0.141	0.141	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.022	-0.028	32.198	-0.255	-0.255	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.029	0.026	31.064	-0.165	-0.165	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.825	0.895	28.160	10.352	10.352	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.052	0.036	26.928	-0.559	-0.559	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.029	0.016	26.312	-0.472	-0.472	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.005	0.011	25.317	-0.426	-0.426	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.809	0.901	22.405	12.087	12.087	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.035	-0.005	21.346	-0.885	-0.885	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.025	-0.026	21.694	-0.413	-0.413	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.010	0.003	17.957	-0.645	-0.645	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.017	0.009	17.107	-1.074	-1.074	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.029	-0.019	16.726	-1.233	-1.233	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.010	-0.007	17.528	-0.687	-0.687	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.809	0.917	12.822	20.572	20.572	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.884	0.956	12.858	20.631	20.631	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.042	-0.025	13.296	-1.569	-1.569	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.004	0.015	15.272	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.792	-0.877	10.920	-23.403	-23.403	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.049	-0.017	9.336	-1.718	-1.718	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.753	-0.864	8.715	-32.068	-32.068	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.012	-0.005	8.154	2.245	2.245	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.795	0.891	7.447	32.264	32.264	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.021	-0.004	10.781	1.915	1.915	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.009	-0.031	12.682	1.355	1.355	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.014	0.000	15.250	1.453	1.453	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.024	0.000	15.855	0.706	0.706	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.024	-0.004	17.315	0.879	0.879	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.061	0.027	18.989	0.108	0.108	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.042	0.011	20.430	-0.466	-0.466	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.044	0.032	22.738	0.336	0.336	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.027	-0.008	23.431	0.378	0.378	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.808	0.892	26.618	10.120	10.120	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.901	-0.931	25.162	-11.898	-11.898	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.106	0.047	24.160	0.235	0.235	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.139	-0.079	25.207	-0.287	-0.287	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.018	-0.004	27.935	0.396	0.396	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.007	-0.007	31.180	0.204	0.204	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.889	-0.914	29.699	-10.243	-10.243	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.041	-0.027	29.408	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.882	-0.910	32.657	-8.365	-8.365	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.835	-0.902	33.305	-9.120	-9.120	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.037	-0.041	22.989	-0.243	-0.243	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.752	0.864	28.902	9.853	9.853	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.053	0.011	23.679	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.044	-0.038	23.354	0.254	0.254	0.000	0.000	0.000	0.000
259	A	261	PRO	0	-0.024	-0.029	17.420	0.681	0.681	0.000	0.000	0.000	0.000
260	A	262	PHE	-1	-0.918	-0.959	15.834	-19.966	-19.966	0.000	0.000	0.000	0.000

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