FMO DATABASE

FMODB ID: LR8Q9

Calculation Name: 1VKH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKH

Chain ID: A

ChEMBL ID:

UniProt ID: Q04066

Base Structure: X-ray

Registration Date: 2025-10-11

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3826332.202258
FMO2-HF: Nuclear repulsion	3719624.113834
FMO2-HF: Total energy	-106708.088424
FMO2-MP2: Total energy	-107015.675813

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:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-95.618	-93.477	-0.022	-0.969	-1.15	-0.003

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.901

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	1	MET	-1	-0.788	-0.860	3.856	-34.820	-32.679	-0.022	-0.969	-1.150	-0.003
4	A	4	THR	0	0.006	-0.004	8.762	1.150	1.150	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.024	0.025	10.207	-0.857	-0.857	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.810	0.890	10.062	20.833	20.833	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.005	11.996	1.834	1.834	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.022	-0.012	14.354	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.022	-0.003	17.511	0.404	0.404	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.014	0.008	20.185	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.781	-0.902	20.263	-14.927	-14.927	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.027	-0.018	22.380	0.265	0.265	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.040	-0.037	23.646	0.358	0.358	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.019	0.032	22.410	0.146	0.146	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.029	0.016	15.829	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.010	-0.025	16.631	-1.056	-1.056	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.907	0.954	16.948	14.869	14.869	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.027	-0.015	17.245	0.703	0.703	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.035	-0.003	15.893	-1.286	-1.286	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.018	-0.036	12.913	1.269	1.269	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.022	0.001	14.462	-0.697	-0.697	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.006	-0.007	15.239	0.256	0.256	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.718	-0.805	10.473	-23.627	-23.627	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.013	-0.003	13.646	0.790	0.790	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.011	-0.008	13.190	-1.505	-1.505	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.003	-0.010	15.185	0.880	0.880	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.010	-0.032	17.647	0.978	0.978	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.011	0.024	18.103	0.208	0.208	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.758	0.881	20.249	13.790	13.790	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.704	-0.791	23.034	-10.558	-10.558	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.037	0.011	21.239	-0.687	-0.687	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.015	0.000	21.915	0.710	0.710	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.018	-0.016	21.724	-0.788	-0.788	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.001	-0.023	22.186	0.742	0.742	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.016	-0.007	24.725	-0.383	-0.383	0.000	0.000	0.000	0.000
36	A	36	HIS	1	0.865	0.920	25.752	11.675	11.675	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.063	0.050	28.495	0.174	0.174	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.090	0.048	31.441	-0.258	-0.258	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.009	-0.014	33.820	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.036	-0.009	34.705	0.238	0.238	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.014	-0.008	34.741	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.885	-0.929	33.529	-9.244	-9.244	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.031	-0.024	30.344	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.951	-0.974	28.984	-10.779	-10.779	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.104	-0.039	29.066	0.087	0.087	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.011	-0.017	24.169	-0.434	-0.434	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.020	-0.016	21.051	0.101	0.101	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.039	0.011	20.189	-0.801	-0.801	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.763	-0.848	22.229	-11.235	-11.235	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.046	0.003	24.078	0.255	0.255	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.058	-0.011	19.042	0.154	0.154	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.012	0.000	22.372	-0.324	-0.324	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.019	0.035	24.946	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.057	0.025	21.107	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.039	-0.034	18.849	-0.971	-0.971	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.025	-0.011	21.610	0.134	0.134	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.017	0.003	23.572	0.124	0.124	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.814	0.906	15.802	17.154	17.154	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.063	-0.028	21.353	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.072	-0.023	23.516	0.320	0.320	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.722	-0.821	21.539	-13.394	-13.394	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.041	-0.041	22.002	-0.563	-0.563	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.902	-0.920	22.116	-12.506	-12.506	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.069	-0.032	17.992	-0.753	-0.753	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.039	-0.045	19.788	-0.382	-0.382	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.018	0.004	21.410	0.073	0.073	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.073	-0.003	17.121	-0.481	-0.481	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.003	-0.016	17.738	1.293	1.293	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.019	-0.034	14.562	-0.515	-0.515	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.042	-0.025	19.101	1.112	1.112	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.014	-0.003	20.326	-0.747	-0.747	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.798	-0.887	22.568	-12.189	-12.189	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.101	-0.075	24.213	0.073	0.073	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.814	0.882	27.450	10.816	10.816	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.026	29.569	0.170	0.170	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.010	-0.012	32.553	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.022	-0.002	35.762	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.939	-0.969	34.502	-8.800	-8.800	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.076	-0.041	31.969	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.023	0.049	35.136	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.061	0.035	36.661	-0.353	-0.353	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.007	0.000	36.375	0.173	0.173	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.856	0.902	29.136	10.012	10.012	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.033	31.664	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.044	0.040	30.515	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.014	-0.022	30.376	-0.334	-0.334	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.769	-0.826	27.191	-11.163	-11.163	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.062	0.044	26.137	-0.513	-0.513	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.007	-0.001	25.767	-0.457	-0.457	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.006	0.021	24.646	-0.318	-0.318	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.060	-0.049	22.013	-0.775	-0.775	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.044	0.018	21.233	-0.788	-0.788	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.008	-0.008	22.280	-0.334	-0.334	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.863	0.948	18.512	14.079	14.079	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.007	0.011	16.528	-0.865	-0.865	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.019	0.009	17.947	-0.759	-0.759	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.912	0.956	19.697	13.707	13.707	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.866	-0.927	12.883	-22.733	-22.733	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.790	0.873	10.991	23.824	23.824	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.011	0.013	15.746	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.052	-0.026	18.106	0.430	0.430	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.016	-0.015	20.987	0.688	0.688	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.026	-0.010	24.010	0.496	0.496	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.003	-0.002	23.287	-0.640	-0.640	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.008	0.012	25.725	0.963	0.963	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.025	-0.005	26.371	-0.521	-0.521	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.018	0.010	27.341	0.419	0.419	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.020	0.007	28.424	-0.374	-0.374	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.037	0.014	31.050	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.001	0.020	32.764	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.041	0.002	34.148	0.095	0.095	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.028	0.012	31.319	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.045	-0.015	32.161	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.007	-0.024	34.676	0.067	0.067	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.008	-0.011	30.526	0.045	0.045	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.005	0.011	30.239	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.004	-0.005	33.405	0.126	0.126	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.045	-0.060	35.828	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.025	-0.009	30.295	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.018	-0.005	34.643	0.117	0.117	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.009	-0.005	37.206	0.201	0.201	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.032	0.016	36.146	0.179	0.179	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.057	-0.031	38.263	0.100	0.100	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.764	0.868	40.552	7.844	7.844	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.845	-0.885	41.040	-7.407	-7.407	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.031	-0.017	42.017	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.070	0.008	39.113	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.951	-0.976	40.892	-7.212	-7.212	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.879	0.928	42.956	6.803	6.803	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.058	0.012	37.604	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.009	-0.010	36.964	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.827	-0.919	29.766	-10.397	-10.397	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.004	0.010	31.840	-0.238	-0.238	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.070	0.037	32.827	-0.186	-0.186	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.003	0.003	33.348	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.057	-0.044	27.841	-0.290	-0.290	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.039	-0.010	30.181	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.007	-0.003	32.330	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.002	-0.004	29.909	0.032	0.032	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.012	-0.015	25.994	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.018	-0.015	29.322	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.071	-0.033	30.916	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.000	0.009	25.162	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.035	-0.011	28.330	-0.298	-0.298	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.875	0.933	28.800	10.685	10.685	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.773	0.833	29.217	10.481	10.481	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.023	-0.015	30.949	-0.349	-0.349	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.011	0.001	30.253	0.277	0.277	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.047	-0.020	32.586	-0.253	-0.253	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.014	-0.004	31.080	0.199	0.199	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.753	-0.893	35.373	-8.364	-8.364	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.003	0.002	37.582	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.019	0.004	38.409	0.254	0.254	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	0.021	38.298	-0.239	-0.239	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.061	-0.048	42.247	0.097	0.097	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.059	0.027	41.792	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.919	0.952	45.719	6.119	6.119	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.850	-0.952	48.559	-6.032	-6.032	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.024	0.002	43.190	0.043	0.043	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.011	-0.007	46.599	0.033	0.033	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.079	-0.029	49.680	0.147	0.147	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.870	-0.913	48.215	-6.419	-6.419	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.032	0.021	46.511	0.040	0.040	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.001	0.002	48.796	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.844	-0.929	47.658	-6.482	-6.482	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.016	-0.038	44.338	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.868	-0.913	45.093	-6.755	-6.755	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.118	-0.064	44.714	-0.181	-0.181	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.075	0.032	40.128	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.024	-0.031	41.592	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.898	0.959	43.387	6.778	6.778	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.084	-0.030	40.459	0.035	0.035	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.022	39.130	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.034	-0.030	40.090	-0.118	-0.118	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.008	0.024	42.047	0.178	0.178	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.934	-0.964	44.988	-6.830	-6.830	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.022	0.023	47.047	0.182	0.182	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.032	-0.009	45.359	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.075	-0.048	46.762	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.028	-0.006	45.095	0.100	0.100	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.042	-0.025	40.329	-0.263	-0.263	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.896	-0.946	42.651	-7.231	-7.231	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.849	-0.927	40.076	-7.756	-7.756	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.687	-0.816	43.272	-6.843	-6.843	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.042	0.015	44.633	0.083	0.083	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.025	-0.017	46.546	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.841	0.919	45.195	6.955	6.955	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.003	0.001	43.028	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.047	0.049	44.541	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.013	-0.013	45.837	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.044	-0.029	43.197	0.024	0.024	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.086	0.057	40.475	-0.123	-0.123	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.872	0.936	41.704	6.445	6.445	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.830	0.944	43.536	6.827	6.827	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.019	0.013	38.031	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.027	0.002	38.571	-0.121	-0.121	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.067	-0.042	39.737	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.873	0.940	38.876	7.577	7.577	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.010	-0.014	34.805	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.031	0.001	35.396	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.033	0.003	34.060	-0.156	-0.156	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.894	-0.942	35.313	-8.252	-8.252	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.024	-0.021	35.570	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.007	0.018	35.102	0.349	0.349	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.024	-0.009	36.715	-0.157	-0.157	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.004	-0.009	35.329	0.075	0.075	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.027	0.007	38.308	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.019	-0.031	39.143	0.148	0.148	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.067	-0.048	40.970	0.126	0.126	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.065	-0.044	41.869	0.242	0.242	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.782	-0.871	40.597	-7.843	-7.843	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.827	-0.913	40.297	-7.649	-7.649	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.077	-0.030	39.323	0.105	0.105	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.024	-0.006	40.300	0.076	0.076	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.011	-0.008	43.884	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.016	-0.002	44.729	-0.080	-0.080	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.833	0.938	46.715	6.189	6.189	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.091	0.039	43.489	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.037	0.010	42.594	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.008	-0.007	44.553	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.052	-0.023	48.059	0.144	0.144	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.016	0.003	41.613	0.068	0.068	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.010	0.000	45.242	0.036	0.036	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.022	-0.006	47.413	0.096	0.096	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.028	0.003	47.780	0.079	0.079	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.021	-0.003	43.266	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.024	-0.006	47.402	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.895	-0.944	50.666	-5.889	-5.889	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.037	-0.025	48.912	0.093	0.093	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.045	-0.020	49.624	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.045	-0.023	43.333	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.017	-0.003	42.868	0.097	0.097	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.005	-0.007	41.227	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.946	0.987	38.268	8.284	8.284	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.011	-0.001	40.597	-0.104	-0.104	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.071	-0.047	36.699	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.021	0.008	40.739	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.765	-0.856	40.371	-7.510	-7.510	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.874	-0.916	41.947	-7.444	-7.444	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.058	-0.044	36.601	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.016	0.023	36.876	-0.277	-0.277	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.036	0.032	37.979	0.130	0.130	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.044	-0.040	37.125	-0.432	-0.432	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.011	-0.011	34.059	-0.493	-0.493	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.865	-0.918	32.997	-9.005	-9.005	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.014	0.014	32.980	-0.316	-0.316	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.019	-0.026	28.641	-0.263	-0.263	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.870	0.931	28.421	9.519	9.519	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.025	0.001	29.695	-0.136	-0.136	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.045	0.012	30.579	-0.152	-0.152	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.842	0.908	31.631	7.726	7.726	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.017	0.020	31.508	0.057	0.057	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.001	0.005	27.982	-0.143	-0.143	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.847	0.898	29.550	8.916	8.916	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.031	-0.023	31.801	0.073	0.073	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.012	-0.002	28.072	0.053	0.053	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.002	-0.004	25.920	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.823	-0.898	29.328	-9.177	-9.177	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.062	-0.045	32.472	0.417	0.417	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.081	-0.036	26.768	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	CYS	-1	-0.925	-0.926	29.861	-9.483	-9.483	0.000	0.000	0.000	0.000

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