FMO DATABASE

FMODB ID: G4641

Calculation Name: 3HYJ-D-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HYJ

Chain ID: D

ChEMBL ID:

UniProt ID: Q9X234

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2433143.300276
FMO2-HF: Nuclear repulsion	2353706.468652
FMO2-HF: Total energy	-79436.831624
FMO2-MP2: Total energy	-79672.910565

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
53.154	55.414	1.931	-1.142	-3.05	-0.002

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.924

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	D	3	SER	0	0.001	0.015	3.856	2.718	4.401	-0.022	-0.731	-0.930	-0.002
80	D	80	LYS	1	0.836	0.906	4.027	42.386	42.568	-0.001	-0.037	-0.145	0.000
84	D	84	ILE	0	0.036	0.001	2.205	-3.036	-2.641	1.954	-0.374	-1.975	0.000
4	D	4	LEU	0	0.086	0.030	5.875	2.169	2.169	0.000	0.000	0.000	0.000
5	D	5	LEU	0	0.036	0.033	9.021	2.630	2.630	0.000	0.000	0.000	0.000
6	D	6	ARG	1	0.890	0.942	10.570	17.474	17.474	0.000	0.000	0.000	0.000
7	D	7	ARG	1	0.833	0.892	13.327	15.369	15.369	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.002	-0.010	15.380	0.276	0.276	0.000	0.000	0.000	0.000
9	D	9	PHE	0	0.088	0.027	18.457	-0.032	-0.032	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.024	0.011	21.026	0.347	0.347	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.773	-0.855	16.462	-17.402	-17.402	0.000	0.000	0.000	0.000
12	D	12	GLU	-1	-0.811	-0.873	19.830	-13.570	-13.570	0.000	0.000	0.000	0.000
13	D	13	ILE	0	0.067	0.039	21.330	0.269	0.269	0.000	0.000	0.000	0.000
14	D	14	LYS	1	0.772	0.874	21.297	14.307	14.307	0.000	0.000	0.000	0.000
15	D	15	GLU	-1	-0.880	-0.938	17.834	-16.588	-16.588	0.000	0.000	0.000	0.000
16	D	16	GLU	-1	-0.814	-0.888	21.978	-10.457	-10.457	0.000	0.000	0.000	0.000
17	D	17	LEU	0	0.016	0.000	25.650	0.172	0.172	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.077	-0.028	21.070	0.081	0.081	0.000	0.000	0.000	0.000
19	D	19	ASN	0	-0.022	-0.011	24.044	-0.200	-0.200	0.000	0.000	0.000	0.000
20	D	20	VAL	0	0.029	0.043	26.981	0.353	0.353	0.000	0.000	0.000	0.000
21	D	21	PRO	0	0.003	-0.004	30.206	-0.170	-0.170	0.000	0.000	0.000	0.000
22	D	22	PHE	0	-0.023	-0.024	27.085	0.048	0.048	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.051	0.053	32.705	0.040	0.040	0.000	0.000	0.000	0.000
24	D	24	SER	0	-0.037	-0.061	36.381	-0.078	-0.078	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.951	0.971	34.692	8.700	8.700	0.000	0.000	0.000	0.000
26	D	26	GLU	-1	-0.825	-0.922	35.744	-8.355	-8.355	0.000	0.000	0.000	0.000
27	D	27	GLU	-1	-0.761	-0.842	35.506	-8.606	-8.606	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.008	0.012	30.444	-0.353	-0.353	0.000	0.000	0.000	0.000
29	D	29	ILE	0	-0.023	-0.012	31.511	-0.403	-0.403	0.000	0.000	0.000	0.000
30	D	30	SER	0	0.008	0.000	32.828	-0.119	-0.119	0.000	0.000	0.000	0.000
31	D	31	GLU	-1	-0.786	-0.882	28.441	-11.425	-11.425	0.000	0.000	0.000	0.000
32	D	32	LEU	0	-0.016	-0.009	26.402	-0.415	-0.415	0.000	0.000	0.000	0.000
33	D	33	LEU	0	0.020	0.005	28.740	-0.333	-0.333	0.000	0.000	0.000	0.000
34	D	34	GLY	0	0.039	0.015	30.056	0.030	0.030	0.000	0.000	0.000	0.000
35	D	35	PHE	0	-0.043	-0.035	22.165	-0.420	-0.420	0.000	0.000	0.000	0.000
36	D	36	ILE	0	-0.024	-0.008	25.909	-0.392	-0.392	0.000	0.000	0.000	0.000
37	D	37	LYS	1	0.849	0.925	28.082	9.028	9.028	0.000	0.000	0.000	0.000
38	D	38	ALA	0	0.011	0.019	26.970	0.079	0.079	0.000	0.000	0.000	0.000
39	D	39	ARG	1	0.750	0.858	20.965	13.972	13.972	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.024	0.017	23.247	-0.727	-0.727	0.000	0.000	0.000	0.000
41	D	41	ASP	-1	-0.852	-0.919	23.549	-12.063	-12.063	0.000	0.000	0.000	0.000
42	D	42	LEU	0	-0.008	-0.019	25.258	-0.270	-0.270	0.000	0.000	0.000	0.000
43	D	43	ASP	-1	-0.954	-0.963	27.405	-10.289	-10.289	0.000	0.000	0.000	0.000
44	D	44	VAL	0	-0.034	-0.017	21.981	-0.051	-0.051	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.875	0.940	21.852	13.358	13.358	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.082	0.047	25.555	0.136	0.136	0.000	0.000	0.000	0.000
47	D	47	ARG	1	0.868	0.914	28.757	10.412	10.412	0.000	0.000	0.000	0.000
48	D	48	HIS	0	-0.017	-0.017	24.315	-0.073	-0.073	0.000	0.000	0.000	0.000
49	D	49	ILE	0	0.014	0.018	25.077	0.275	0.275	0.000	0.000	0.000	0.000
50	D	50	VAL	0	-0.007	0.000	19.302	-0.496	-0.496	0.000	0.000	0.000	0.000
51	D	51	PHE	0	0.048	0.018	20.471	0.302	0.302	0.000	0.000	0.000	0.000
52	D	52	SER	0	0.028	0.007	18.331	-0.995	-0.995	0.000	0.000	0.000	0.000
53	D	53	LEU	0	0.001	0.014	17.255	0.389	0.389	0.000	0.000	0.000	0.000
54	D	54	HIS	0	0.039	0.020	16.069	-0.873	-0.873	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.091	-0.066	15.857	-0.697	-0.697	0.000	0.000	0.000	0.000
56	D	56	PHE	0	-0.003	-0.022	13.445	-0.629	-0.629	0.000	0.000	0.000	0.000
57	D	57	ALA	0	0.066	0.048	15.729	0.232	0.232	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.039	0.009	19.136	0.476	0.476	0.000	0.000	0.000	0.000
59	D	59	SER	0	-0.064	-0.044	16.011	0.021	0.021	0.000	0.000	0.000	0.000
60	D	60	ARG	1	0.883	0.917	16.426	16.638	16.638	0.000	0.000	0.000	0.000
61	D	61	ARG	1	0.760	0.863	19.343	11.994	11.994	0.000	0.000	0.000	0.000
62	D	62	LEU	0	0.031	0.021	20.549	0.401	0.401	0.000	0.000	0.000	0.000
63	D	63	LEU	0	0.014	-0.003	17.175	0.485	0.485	0.000	0.000	0.000	0.000
64	D	64	ASN	0	-0.021	-0.007	21.858	0.506	0.506	0.000	0.000	0.000	0.000
65	D	65	LEU	0	0.010	0.020	24.628	0.485	0.485	0.000	0.000	0.000	0.000
66	D	66	MET	0	-0.012	-0.007	23.899	0.525	0.525	0.000	0.000	0.000	0.000
67	D	67	LYS	1	0.904	0.950	24.518	12.843	12.843	0.000	0.000	0.000	0.000
68	D	68	TYR	0	-0.026	-0.006	27.082	0.353	0.353	0.000	0.000	0.000	0.000
69	D	69	LEU	0	-0.034	-0.022	29.989	0.409	0.409	0.000	0.000	0.000	0.000
70	D	70	SER	0	-0.046	-0.012	29.673	0.329	0.329	0.000	0.000	0.000	0.000
71	D	71	LYS	1	0.881	0.946	27.910	10.852	10.852	0.000	0.000	0.000	0.000
72	D	72	PRO	0	-0.008	-0.006	25.317	-0.378	-0.378	0.000	0.000	0.000	0.000
73	D	73	VAL	0	-0.017	-0.017	19.453	0.092	0.092	0.000	0.000	0.000	0.000
74	D	74	SER	0	-0.110	-0.071	21.265	0.140	0.140	0.000	0.000	0.000	0.000
75	D	75	GLU	-1	-0.818	-0.912	14.882	-20.385	-20.385	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.069	-0.042	13.312	0.720	0.720	0.000	0.000	0.000	0.000
77	D	77	ILE	0	0.056	0.047	10.440	-1.963	-1.963	0.000	0.000	0.000	0.000
78	D	78	VAL	0	-0.046	-0.032	7.580	0.751	0.751	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.876	-0.934	7.837	-26.623	-26.623	0.000	0.000	0.000	0.000
81	D	81	SER	0	0.000	0.017	7.676	3.958	3.958	0.000	0.000	0.000	0.000
82	D	82	HIS	0	0.073	0.034	9.028	-3.480	-3.480	0.000	0.000	0.000	0.000
83	D	83	ASN	0	0.012	-0.002	9.502	-2.088	-2.088	0.000	0.000	0.000	0.000
85	D	85	LYS	0	0.002	0.000	5.265	-5.257	-5.257	0.000	0.000	0.000	0.000
86	D	86	LYS	1	0.865	0.941	7.919	22.868	22.868	0.000	0.000	0.000	0.000
87	D	87	ARG	1	0.920	0.964	9.541	22.236	22.236	0.000	0.000	0.000	0.000
88	D	88	TYR	0	-0.109	-0.052	11.811	2.026	2.026	0.000	0.000	0.000	0.000
89	D	89	ILE	0	-0.022	-0.003	11.742	-2.577	-2.577	0.000	0.000	0.000	0.000
90	D	90	LYS	0	0.042	0.013	13.353	1.787	1.787	0.000	0.000	0.000	0.000
91	D	91	ILE	0	0.019	0.019	15.368	-0.365	-0.365	0.000	0.000	0.000	0.000
92	D	92	THR	0	0.009	0.012	17.768	0.845	0.845	0.000	0.000	0.000	0.000
93	D	93	ALA	0	0.025	0.020	20.331	-0.125	-0.125	0.000	0.000	0.000	0.000
94	D	94	GLU	-1	-0.806	-0.883	23.668	-10.768	-10.768	0.000	0.000	0.000	0.000
95	D	95	TYR	0	0.000	-0.010	27.004	0.038	0.038	0.000	0.000	0.000	0.000
96	D	96	SER	0	-0.021	-0.021	29.647	0.172	0.172	0.000	0.000	0.000	0.000
97	D	97	GLU	-1	-0.935	-0.961	33.343	-8.739	-8.739	0.000	0.000	0.000	0.000
98	D	98	SER	0	-0.017	-0.006	35.031	0.161	0.161	0.000	0.000	0.000	0.000
99	D	99	PHE	0	-0.033	-0.010	28.649	0.028	0.028	0.000	0.000	0.000	0.000
100	D	100	MET	0	-0.009	-0.015	34.508	-0.092	-0.092	0.000	0.000	0.000	0.000
101	D	101	VAL	0	0.018	0.014	36.508	0.200	0.200	0.000	0.000	0.000	0.000
102	D	102	ILE	0	-0.050	-0.020	36.819	0.223	0.223	0.000	0.000	0.000	0.000
103	D	103	GLU	-1	-0.828	-0.933	38.671	-8.246	-8.246	0.000	0.000	0.000	0.000
104	D	104	PRO	0	-0.049	-0.021	36.476	0.147	0.147	0.000	0.000	0.000	0.000
105	D	105	PHE	0	-0.009	-0.013	37.506	0.001	0.001	0.000	0.000	0.000	0.000
106	D	106	PHE	0	0.017	0.008	41.641	0.097	0.097	0.000	0.000	0.000	0.000
107	D	107	ASP	-1	-0.835	-0.910	42.675	-7.324	-7.324	0.000	0.000	0.000	0.000
108	D	108	VAL	0	0.020	0.009	41.667	-0.205	-0.205	0.000	0.000	0.000	0.000
109	D	109	ALA	0	0.017	0.018	39.665	-0.220	-0.220	0.000	0.000	0.000	0.000
110	D	110	LEU	0	-0.004	-0.003	37.896	-0.325	-0.325	0.000	0.000	0.000	0.000
111	D	111	PHE	0	0.017	0.009	36.889	-0.348	-0.348	0.000	0.000	0.000	0.000
112	D	112	VAL	0	0.011	0.001	35.541	-0.302	-0.302	0.000	0.000	0.000	0.000
113	D	113	SER	0	-0.014	-0.031	33.456	-0.416	-0.416	0.000	0.000	0.000	0.000
114	D	114	PHE	0	-0.001	-0.005	32.147	-0.408	-0.408	0.000	0.000	0.000	0.000
115	D	115	LEU	0	-0.018	-0.008	31.771	-0.421	-0.421	0.000	0.000	0.000	0.000
116	D	116	ARG	1	0.854	0.924	28.667	9.692	9.692	0.000	0.000	0.000	0.000
117	D	117	GLY	0	0.062	0.033	27.349	-0.506	-0.506	0.000	0.000	0.000	0.000
118	D	118	LEU	0	-0.027	0.009	26.915	-0.550	-0.550	0.000	0.000	0.000	0.000
119	D	119	PHE	0	-0.034	-0.019	25.591	-0.465	-0.465	0.000	0.000	0.000	0.000
120	D	120	LEU	0	-0.005	-0.007	23.284	-0.681	-0.681	0.000	0.000	0.000	0.000
121	D	121	SER	0	-0.023	-0.017	22.541	-0.732	-0.732	0.000	0.000	0.000	0.000
122	D	122	GLY	0	0.016	0.001	22.503	-0.668	-0.668	0.000	0.000	0.000	0.000
123	D	123	GLY	0	-0.008	0.010	24.999	0.307	0.307	0.000	0.000	0.000	0.000
124	D	124	SER	0	-0.093	-0.035	23.300	-0.784	-0.784	0.000	0.000	0.000	0.000
125	D	125	MET	0	0.030	0.022	24.750	0.634	0.634	0.000	0.000	0.000	0.000
126	D	126	THR	0	-0.043	-0.006	24.947	-0.680	-0.680	0.000	0.000	0.000	0.000
127	D	127	ASN	0	0.040	0.017	24.645	0.490	0.490	0.000	0.000	0.000	0.000
128	D	128	PRO	0	0.056	0.022	27.299	0.225	0.225	0.000	0.000	0.000	0.000
129	D	129	ARG	1	0.927	0.977	26.066	10.654	10.654	0.000	0.000	0.000	0.000
130	D	130	TYR	0	-0.035	-0.033	24.054	0.069	0.069	0.000	0.000	0.000	0.000
131	D	131	HIS	0	-0.011	0.008	30.097	0.265	0.265	0.000	0.000	0.000	0.000
132	D	132	TYR	0	-0.002	0.004	31.376	-0.050	-0.050	0.000	0.000	0.000	0.000
133	D	133	HIS	0	-0.044	-0.050	29.329	0.401	0.401	0.000	0.000	0.000	0.000
134	D	134	LEU	0	0.014	0.014	29.275	-0.402	-0.402	0.000	0.000	0.000	0.000
135	D	135	GLU	-1	-0.816	-0.887	27.687	-11.008	-11.008	0.000	0.000	0.000	0.000
136	D	136	ILE	0	0.002	-0.007	28.140	-0.383	-0.383	0.000	0.000	0.000	0.000
137	D	137	ASN	0	-0.122	-0.058	26.363	0.281	0.281	0.000	0.000	0.000	0.000
138	D	138	LEU	0	0.029	0.009	28.339	-0.134	-0.134	0.000	0.000	0.000	0.000
139	D	139	PHE	0	0.023	0.017	30.161	0.235	0.235	0.000	0.000	0.000	0.000
140	D	140	GLU	-1	-0.756	-0.842	32.040	-8.807	-8.807	0.000	0.000	0.000	0.000
141	D	141	GLU	-1	-0.842	-0.930	34.954	-8.156	-8.156	0.000	0.000	0.000	0.000
142	D	142	GLU	-1	-0.892	-0.931	38.276	-7.450	-7.450	0.000	0.000	0.000	0.000
143	D	143	THR	0	0.022	-0.017	34.403	0.038	0.038	0.000	0.000	0.000	0.000
144	D	144	LEU	0	-0.029	-0.007	35.010	-0.006	-0.006	0.000	0.000	0.000	0.000
145	D	145	ALA	0	-0.010	-0.005	37.322	0.063	0.063	0.000	0.000	0.000	0.000
146	D	146	LEU	0	0.025	0.022	40.142	0.134	0.134	0.000	0.000	0.000	0.000
147	D	147	THR	0	-0.009	-0.028	35.308	-0.020	-0.020	0.000	0.000	0.000	0.000
148	D	148	ARG	1	0.829	0.890	38.665	7.944	7.944	0.000	0.000	0.000	0.000
149	D	149	LYS	1	0.859	0.922	40.377	6.935	6.935	0.000	0.000	0.000	0.000
150	D	150	SER	0	0.044	0.007	40.902	0.130	0.130	0.000	0.000	0.000	0.000
151	D	151	LEU	0	-0.027	-0.018	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
152	D	152	LYS	1	0.822	0.911	40.647	7.035	7.035	0.000	0.000	0.000	0.000
153	D	153	ASP	-1	-0.850	-0.918	44.026	-6.763	-6.763	0.000	0.000	0.000	0.000
154	D	154	PHE	0	-0.028	-0.007	41.949	0.129	0.129	0.000	0.000	0.000	0.000
155	D	155	PHE	0	0.002	-0.001	39.027	0.001	0.001	0.000	0.000	0.000	0.000
156	D	156	ASN	0	-0.028	-0.003	43.000	-0.004	-0.004	0.000	0.000	0.000	0.000
157	D	157	ILE	0	-0.038	-0.004	37.762	-0.008	-0.008	0.000	0.000	0.000	0.000
158	D	158	ASN	0	-0.032	-0.016	41.365	0.206	0.206	0.000	0.000	0.000	0.000
159	D	159	ALA	0	0.035	0.033	37.664	-0.121	-0.121	0.000	0.000	0.000	0.000
160	D	160	GLY	0	-0.005	0.001	37.862	0.238	0.238	0.000	0.000	0.000	0.000
161	D	161	ILE	0	0.010	-0.004	36.353	-0.156	-0.156	0.000	0.000	0.000	0.000
162	D	162	ILE	0	-0.035	-0.006	32.174	0.134	0.134	0.000	0.000	0.000	0.000
163	D	163	GLU	-1	-0.801	-0.886	34.043	-8.807	-8.807	0.000	0.000	0.000	0.000
164	D	164	LEU	0	0.004	-0.010	29.526	0.079	0.079	0.000	0.000	0.000	0.000
165	D	165	ARG	1	0.925	0.967	26.057	11.262	11.262	0.000	0.000	0.000	0.000
166	D	166	ASN	0	0.031	0.015	29.779	-0.087	-0.087	0.000	0.000	0.000	0.000
167	D	167	THR	0	-0.043	-0.015	27.061	-0.317	-0.317	0.000	0.000	0.000	0.000
168	D	168	ARG	1	0.847	0.898	30.290	9.183	9.183	0.000	0.000	0.000	0.000
169	D	169	LYS	1	0.818	0.908	26.260	11.471	11.471	0.000	0.000	0.000	0.000
170	D	170	LEU	0	0.056	0.048	31.832	0.388	0.388	0.000	0.000	0.000	0.000
171	D	171	TYR	0	-0.031	-0.024	32.259	-0.171	-0.171	0.000	0.000	0.000	0.000
172	D	172	ILE	0	0.038	0.011	33.523	0.350	0.350	0.000	0.000	0.000	0.000
173	D	173	LYS	1	0.981	0.990	34.065	8.096	8.096	0.000	0.000	0.000	0.000
174	D	174	SER	0	0.002	0.010	36.549	0.024	0.024	0.000	0.000	0.000	0.000
175	D	175	ILE	0	0.076	0.030	34.188	-0.132	-0.132	0.000	0.000	0.000	0.000
176	D	176	LYS	1	0.925	0.967	36.893	7.337	7.337	0.000	0.000	0.000	0.000
177	D	177	ASP	-1	-0.788	-0.908	38.543	-7.750	-7.750	0.000	0.000	0.000	0.000
178	D	178	ILE	0	-0.031	-0.020	32.110	-0.149	-0.149	0.000	0.000	0.000	0.000
179	D	179	LEU	0	-0.025	-0.008	33.875	-0.220	-0.220	0.000	0.000	0.000	0.000
180	D	180	VAL	0	0.072	0.035	35.569	-0.104	-0.104	0.000	0.000	0.000	0.000
181	D	181	PHE	0	-0.006	-0.007	30.497	-0.057	-0.057	0.000	0.000	0.000	0.000
182	D	182	LEU	0	-0.019	-0.021	29.237	-0.196	-0.196	0.000	0.000	0.000	0.000
183	D	183	GLU	-1	-0.924	-0.961	32.653	-8.502	-8.502	0.000	0.000	0.000	0.000
184	D	184	ALA	0	-0.038	-0.008	35.299	0.019	0.019	0.000	0.000	0.000	0.000
185	D	185	ILE	0	-0.060	-0.028	29.547	-0.080	-0.080	0.000	0.000	0.000	0.000
186	D	186	GLY	0	0.013	0.009	32.202	-0.212	-0.212	0.000	0.000	0.000	0.000
187	D	187	VAL	0	-0.062	-0.022	28.767	-0.164	-0.164	0.000	0.000	0.000	0.000
188	D	188	GLN	0	-0.017	-0.019	31.143	0.583	0.583	0.000	0.000	0.000	0.000
189	D	189	ARG	1	0.765	0.863	23.824	11.882	11.882	0.000	0.000	0.000	0.000
190	D	190	LYS	1	0.932	0.981	31.124	8.803	8.803	0.000	0.000	0.000	0.000
191	D	191	LEU	0	0.018	-0.002	29.342	-0.287	-0.287	0.000	0.000	0.000	0.000
192	D	192	GLU	-1	-0.860	-0.950	27.609	-10.021	-10.021	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.843	-0.934	24.565	-11.707	-11.707	0.000	0.000	0.000	0.000
194	D	194	ILE	0	-0.094	-0.060	23.848	-0.489	-0.489	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.916	-0.942	24.549	-11.296	-11.296	0.000	0.000	0.000	0.000
196	D	196	ARG	1	0.927	0.939	18.542	13.531	13.531	0.000	0.000	0.000	0.000
197	D	197	ILE	0	-0.119	-0.045	19.325	-0.858	-0.858	0.000	0.000	0.000	0.000
198	D	198	VAL	-1	-0.844	-0.878	19.449	-13.739	-13.739	0.000	0.000	0.000	0.000

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