FMO DATABASE

FMODB ID: 7Z2ZK

Calculation Name: 3HL6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HL6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2164924.810307
FMO2-HF: Nuclear repulsion	2086916.471781
FMO2-HF: Total energy	-78008.338526
FMO2-MP2: Total energy	-78231.783497

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-6.817	-4.834	-0.02	-0.718	-1.245	0.001

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / q_NPA : -0.049

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	GLU	-1	-0.955	-0.952	3.833	-4.670	-2.951	-0.020	-0.657	-1.043	0.001
33	A	34	CYS	0	-0.002	0.015	3.968	0.450	0.714	0.000	-0.061	-0.202	0.000
4	A	5	THR	0	-0.032	-0.032	6.024	0.852	0.852	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.019	0.023	9.092	0.505	0.505	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.000	-0.011	12.422	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.029	0.003	15.838	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.771	-0.846	17.537	-1.285	-1.285	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.058	-0.028	20.735	0.159	0.159	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.820	-0.882	22.908	-0.821	-0.821	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.069	0.047	24.129	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.842	0.908	18.112	1.465	1.465	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.040	0.024	19.639	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.050	0.022	21.268	0.037	0.037	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.022	-0.009	16.574	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.003	-0.006	14.859	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.003	17.580	0.080	0.080	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.835	0.909	17.597	1.132	1.132	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.050	-0.065	13.319	0.057	0.057	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.000	-0.029	15.186	0.099	0.099	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.053	-0.041	16.894	0.156	0.156	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.011	0.015	17.209	0.117	0.117	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.009	-0.008	10.785	0.147	0.147	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.030	0.000	14.591	0.215	0.215	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.988	-0.979	17.041	0.363	0.363	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.972	0.957	7.127	-0.346	-0.346	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.004	-0.006	12.161	0.286	0.286	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.910	0.959	13.249	-0.270	-0.270	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.034	-0.007	14.127	0.078	0.078	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.034	-0.022	8.227	1.067	1.067	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.031	0.032	6.703	-0.514	-0.514	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.046	-0.016	7.211	0.650	0.650	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.008	0.003	5.386	-2.164	-2.164	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.950	0.981	7.673	5.423	5.423	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.025	0.017	10.345	0.114	0.114	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.027	-0.024	13.423	-0.171	-0.171	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.038	-0.028	14.573	0.194	0.194	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.736	-0.853	15.685	-1.867	-1.867	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.036	-0.006	17.479	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.031	0.006	18.956	0.126	0.126	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.910	-0.960	13.390	-3.443	-3.443	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.018	0.029	14.213	-0.141	-0.141	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.070	-0.037	7.850	-0.794	-0.794	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.012	-0.027	10.331	0.831	0.831	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.009	-0.012	7.838	-0.795	-0.795	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.054	0.004	9.532	0.367	0.367	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.021	-0.005	10.266	0.240	0.240	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.012	0.011	12.571	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.081	-0.046	16.075	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.954	0.990	16.077	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.007	0.005	13.368	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.012	0.007	13.138	0.183	0.183	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.008	-0.021	13.313	-0.414	-0.414	0.000	0.000	0.000	0.000
55	A	56	HIS	0	0.086	0.049	9.936	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.050	0.036	13.523	-0.449	-0.449	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.049	-0.019	9.748	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.034	0.003	13.738	0.198	0.198	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.778	0.895	9.113	2.969	2.969	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.906	-0.927	13.387	-0.889	-0.889	0.000	0.000	0.000	0.000
61	A	62	CYS	0	0.035	0.031	16.079	0.168	0.168	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.867	0.918	10.268	-0.473	-0.473	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.030	0.015	12.483	0.074	0.074	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.931	0.975	13.591	0.215	0.215	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.037	-0.013	16.329	0.151	0.151	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.023	-0.033	13.649	-0.244	-0.244	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.030	0.019	15.844	0.152	0.152	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.906	-0.958	17.124	-0.481	-0.481	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.015	-0.007	16.504	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.003	-0.002	18.893	0.048	0.048	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.000	-0.017	19.098	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.038	-0.016	21.014	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.888	0.936	23.253	0.056	0.056	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.810	0.891	24.792	0.281	0.281	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.102	0.051	22.567	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.787	-0.885	24.676	-0.407	-0.407	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.010	0.017	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.057	0.024	19.798	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.003	-0.007	24.333	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.998	0.992	27.280	0.392	0.392	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.009	0.006	25.249	0.038	0.038	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.072	-0.023	24.850	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.960	-0.989	27.836	-0.430	-0.430	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.024	0.010	30.809	0.017	0.017	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.052	-0.023	28.197	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.134	-0.087	29.505	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.029	-0.016	33.294	0.027	0.027	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.007	0.028	34.195	0.027	0.027	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.055	-0.062	30.107	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.935	-0.947	36.643	-0.278	-0.278	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.020	-0.006	38.648	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.005	-0.018	41.512	0.014	0.014	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.859	-0.926	44.803	-0.260	-0.260	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.022	-0.013	45.850	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.792	0.903	43.469	0.260	0.260	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.016	0.002	38.171	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.005	0.002	36.412	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.000	-0.021	34.580	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.032	0.008	27.612	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.003	-0.003	30.238	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.761	-0.843	31.260	-0.502	-0.502	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.046	-0.005	31.796	0.026	0.026	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.043	-0.010	24.627	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.029	0.010	30.165	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.018	-0.022	32.454	0.022	0.022	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.054	-0.045	30.553	0.018	0.018	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.046	0.003	27.436	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.011	-0.012	30.296	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.911	-0.944	33.970	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.836	-0.902	33.686	-0.302	-0.302	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.857	-0.920	35.128	-0.231	-0.231	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.020	-0.019	35.456	0.023	0.023	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.007	0.008	26.982	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.016	0.014	31.921	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.089	-0.075	33.867	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.001	-0.004	32.037	0.020	0.020	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.013	-0.019	27.243	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.027	-0.010	30.645	0.019	0.019	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.132	-0.059	32.436	0.029	0.029	0.000	0.000	0.000	0.000
120	A	121	TYR	-1	-0.944	-0.953	23.248	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	146	GLN	0	-0.020	-0.027	36.332	0.009	0.009	0.000	0.000	0.000	0.000
122	A	147	SER	0	-0.003	0.005	35.566	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.002	-0.015	34.674	0.006	0.006	0.000	0.000	0.000	0.000
124	A	149	ASN	0	-0.019	0.005	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.038	-0.028	30.372	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	151	ASP	-1	-0.828	-0.892	27.202	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	152	VAL	0	0.063	0.044	26.040	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	153	ILE	0	-0.018	-0.007	22.066	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	154	ALA	0	0.017	0.004	24.223	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	155	ASN	0	-0.008	-0.015	26.362	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	156	ILE	0	0.000	0.012	21.650	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	157	GLU	-1	-0.847	-0.929	20.984	-0.564	-0.564	0.000	0.000	0.000	0.000
133	A	158	MET	0	-0.022	0.001	22.932	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	159	LEU	0	0.017	0.010	25.046	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	160	TYR	0	0.026	-0.012	16.903	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	161	GLN	0	-0.060	-0.050	21.681	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	162	LEU	0	0.010	0.038	23.139	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.072	0.035	22.019	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	164	THR	0	-0.108	-0.063	18.988	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.006	-0.009	21.622	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	166	ILE	0	-0.012	0.012	24.869	0.033	0.033	0.000	0.000	0.000	0.000
142	A	167	ASN	0	-0.043	-0.030	24.220	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	168	GLU	-1	-0.972	-0.992	25.348	-0.836	-0.836	0.000	0.000	0.000	0.000
144	A	169	PRO	0	-0.020	0.005	23.766	0.063	0.063	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.047	0.022	27.082	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	171	PRO	0	0.015	0.000	26.909	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.801	-0.887	26.892	-0.700	-0.700	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.004	-0.002	27.005	0.006	0.006	0.000	0.000	0.000	0.000
149	A	174	VAL	0	-0.025	-0.013	21.587	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.925	-0.963	23.121	-0.990	-0.990	0.000	0.000	0.000	0.000
151	A	176	GLY	0	0.030	0.007	24.735	0.018	0.018	0.000	0.000	0.000	0.000
152	A	177	LEU	0	0.019	0.014	21.109	0.025	0.025	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.942	0.990	18.396	1.316	1.316	0.000	0.000	0.000	0.000
154	A	179	LEU	0	0.004	-0.002	21.330	0.038	0.038	0.000	0.000	0.000	0.000
155	A	180	VAL	0	0.037	0.019	23.837	0.053	0.053	0.000	0.000	0.000	0.000
156	A	181	THR	0	-0.070	-0.031	17.403	0.013	0.013	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.952	-0.996	19.655	-0.794	-0.794	0.000	0.000	0.000	0.000
158	A	183	PHE	0	0.003	0.004	20.642	0.057	0.057	0.000	0.000	0.000	0.000
159	A	184	VAL	0	0.013	0.012	20.577	0.053	0.053	0.000	0.000	0.000	0.000
160	A	185	GLN	0	-0.113	-0.073	17.374	0.141	0.141	0.000	0.000	0.000	0.000
161	A	186	ASP	-1	-0.819	-0.917	20.162	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-1.045	-1.019	21.854	-0.149	-0.149	0.000	0.000	0.000	0.000
163	A	188	ASN	0	-0.107	-0.051	23.574	0.040	0.040	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.057	0.048	26.248	0.006	0.006	0.000	0.000	0.000	0.000
165	A	190	THR	0	-0.057	-0.054	27.890	0.026	0.026	0.000	0.000	0.000	0.000
166	A	191	GLN	0	0.022	-0.002	31.467	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.906	-0.960	33.164	-0.196	-0.196	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.809	-0.877	28.243	-0.292	-0.292	0.000	0.000	0.000	0.000
169	A	194	TYR	0	-0.013	-0.022	30.197	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	195	LYS	1	0.835	0.913	31.569	0.184	0.184	0.000	0.000	0.000	0.000
171	A	196	ALA	0	-0.071	-0.037	30.299	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.025	0.019	26.943	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.854	-0.906	30.108	-0.303	-0.303	0.000	0.000	0.000	0.000
174	A	199	ARG	1	0.861	0.919	33.469	0.324	0.324	0.000	0.000	0.000	0.000
175	A	200	LYS	1	0.988	1.007	27.420	0.570	0.570	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.027	0.014	28.171	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	202	ASN	0	0.022	0.008	31.998	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.946	-0.968	34.031	-0.413	-0.413	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.062	-0.038	28.886	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.913	0.964	33.127	0.351	0.351	0.000	0.000	0.000	0.000
181	A	206	ALA	0	-0.016	-0.023	35.506	0.006	0.006	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.081	-0.058	34.587	0.016	0.016	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.008	-0.029	32.005	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.053	-0.041	35.461	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	210	SER	0	-0.074	-0.029	38.850	0.024	0.024	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.001	0.017	40.241	0.021	0.021	0.000	0.000	0.000	0.000
187	A	212	SER	0	-0.064	-0.030	42.816	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.826	0.892	43.056	0.328	0.328	0.000	0.000	0.000	0.000
189	A	214	LEU	-1	-0.859	-0.911	43.686	-0.284	-0.284	0.000	0.000	0.000	0.000

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