FMO DATABASE

FMODB ID: LVM99

Calculation Name: 1HV8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HV8

Chain ID: A

ChEMBL ID:

UniProt ID: Q58083

Base Structure: X-ray

Registration Date: 2025-10-05

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6147267.840656
FMO2-HF: Nuclear repulsion	6002149.62172
FMO2-HF: Total energy	-145118.218936
FMO2-MP2: Total energy	-145541.200362

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
179.832	181.571	-0.024	-0.655	-1.06	-0.001

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.919

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	5	TYR	0	0.038	0.043	3.825	1.722	3.461	-0.024	-0.655	-1.060	-0.001
4	A	6	MET	0	-0.057	-0.047	6.264	3.680	3.680	0.000	0.000	0.000	0.000
5	A	7	ASN	0	-0.079	-0.052	9.942	4.746	4.746	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.064	0.018	10.585	-1.590	-1.590	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.016	-0.001	12.554	-0.819	-0.819	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.783	-0.873	8.033	-30.728	-30.728	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.039	-0.014	7.290	-2.087	-2.087	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.018	0.014	9.616	1.232	1.232	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.050	-0.028	11.695	0.642	0.642	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.042	-0.009	14.658	0.407	0.407	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.869	-0.945	18.294	-14.241	-14.241	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.039	-0.024	20.463	0.590	0.590	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.009	0.003	16.617	0.227	0.227	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.000	-0.014	14.822	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.052	0.000	18.732	0.171	0.171	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.035	0.015	22.250	0.075	0.075	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.010	-0.014	15.983	0.233	0.233	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.882	0.962	15.546	17.162	17.162	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.020	0.004	21.304	0.718	0.718	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.824	0.918	22.841	11.627	11.627	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.027	0.002	23.111	0.196	0.196	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.058	-0.014	17.556	-0.382	-0.382	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.908	-0.959	17.980	-14.874	-14.874	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.807	0.882	13.822	20.328	20.328	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.035	0.026	11.077	0.671	0.671	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.012	-0.027	13.294	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.821	-0.921	10.534	-28.641	-28.641	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.004	-0.006	9.746	-1.788	-1.788	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.019	0.027	10.316	-1.502	-1.502	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.015	0.007	6.600	0.641	0.641	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.831	0.911	5.378	26.103	26.103	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.015	-0.012	7.073	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.018	0.018	9.616	0.561	0.561	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.019	-0.010	4.857	1.107	1.107	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.046	0.022	6.113	1.059	1.059	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.063	-0.028	8.042	1.881	1.881	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.002	-0.010	9.973	1.187	1.187	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.077	-0.040	7.219	0.275	0.275	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.789	-0.871	9.721	-15.685	-15.685	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.888	-0.906	8.635	-25.481	-25.481	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.001	-0.002	11.694	0.803	0.803	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.006	-0.006	13.419	0.132	0.132	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.003	-0.006	11.149	-1.180	-1.180	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.004	0.001	14.549	1.280	1.280	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.021	0.014	14.213	-1.021	-1.021	0.000	0.000	0.000	0.000
48	A	50	GLN	0	-0.071	-0.059	15.601	0.678	0.678	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.002	-0.019	16.280	-1.012	-1.012	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.823	0.910	18.162	15.273	15.273	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.030	0.007	20.442	-0.725	-0.725	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.010	0.000	22.640	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.030	-0.039	17.350	-0.311	-0.311	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.066	0.040	16.669	-1.024	-1.024	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.763	0.870	16.662	12.877	12.877	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.015	0.016	17.374	-0.461	-0.461	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.066	0.044	16.971	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.082	-0.057	13.308	-0.946	-0.946	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.049	0.021	13.893	-0.654	-0.654	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.010	-0.008	16.532	0.149	0.149	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.016	0.014	14.545	0.365	0.365	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.027	0.007	12.788	0.262	0.262	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.021	0.005	15.471	0.547	0.547	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.024	-0.017	19.027	0.625	0.625	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.775	-0.854	15.812	-15.019	-15.019	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.015	-0.010	14.594	0.464	0.464	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.049	-0.016	19.032	0.526	0.526	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.068	-0.055	22.662	0.144	0.144	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.865	-0.948	25.570	-10.427	-10.427	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.004	-0.004	28.526	0.534	0.534	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.009	0.011	27.478	0.589	0.589	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.032	-0.022	30.382	0.176	0.176	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.032	-0.028	28.717	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.688	-0.824	24.330	-11.586	-11.586	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.007	0.004	23.389	-0.423	-0.423	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.020	-0.010	24.818	0.513	0.513	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.007	0.006	22.535	-0.441	-0.441	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.028	-0.012	25.346	0.523	0.523	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.018	0.003	25.920	-0.326	-0.326	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.043	0.013	27.610	0.390	0.390	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.021	0.003	30.776	0.346	0.346	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.999	0.986	31.661	7.670	7.670	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.962	-0.973	31.937	-9.121	-9.121	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.046	0.025	25.196	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.026	0.014	28.090	-0.238	-0.238	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.084	-0.038	29.549	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.013	0.002	27.144	0.028	0.028	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.023	0.010	23.559	-0.223	-0.223	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.008	0.002	25.124	-0.232	-0.232	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.805	-0.899	27.282	-9.576	-9.576	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.884	-0.956	20.923	-13.520	-13.520	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.026	0.003	22.425	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.861	-0.921	24.183	-9.876	-9.876	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.143	-0.076	25.172	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.008	-0.009	20.247	-0.199	-0.199	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.813	0.904	22.624	9.640	9.640	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.029	0.027	24.579	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	100	ASN	0	-0.051	-0.038	26.407	0.200	0.200	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.865	0.960	22.039	12.793	12.793	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.021	-0.012	26.933	0.048	0.048	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.013	0.003	23.774	0.188	0.188	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.869	0.938	28.396	8.406	8.406	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.043	0.018	26.824	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.037	-0.017	30.362	0.331	0.331	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.869	0.924	31.391	9.158	9.158	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.039	-0.015	32.892	0.377	0.377	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.040	0.009	33.973	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.005	-0.003	36.746	0.186	0.186	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.001	-0.001	40.277	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.865	0.944	37.102	8.157	8.157	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.070	0.038	42.987	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.047	0.018	42.214	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	115	TYR	0	0.052	0.037	42.740	-0.181	-0.181	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.028	-0.005	42.880	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.014	-0.021	38.578	-0.350	-0.350	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.055	0.034	38.890	-0.188	-0.188	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.987	0.997	39.918	6.699	6.699	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.030	-0.019	36.696	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.029	0.000	34.108	-0.203	-0.203	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.893	0.970	35.552	7.420	7.420	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.026	-0.025	35.452	0.272	0.272	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.008	0.008	31.913	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.062	0.039	27.667	0.068	0.068	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.024	0.014	23.824	-0.292	-0.292	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.022	-0.010	27.552	0.410	0.410	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.031	0.019	26.434	-0.348	-0.348	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.023	-0.011	28.819	0.416	0.416	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.015	0.012	30.166	-0.203	-0.203	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.056	0.023	30.429	0.192	0.192	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.071	0.045	32.890	0.120	0.120	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.854	0.923	35.896	7.629	7.629	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.024	0.015	30.622	0.155	0.155	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.013	0.013	34.618	0.016	0.016	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.836	-0.911	36.084	-7.240	-7.240	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.064	-0.028	35.131	0.314	0.314	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.040	0.009	32.427	0.076	0.076	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.029	-0.015	36.955	0.097	0.097	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.815	0.906	40.167	7.145	7.145	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.060	0.037	39.680	0.122	0.122	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.077	-0.026	39.187	0.025	0.025	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.016	-0.011	31.684	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	144	ASN	0	0.002	-0.010	34.506	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.057	0.001	30.026	-0.193	-0.193	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.973	1.008	30.127	8.058	8.058	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.004	0.010	29.159	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.049	-0.011	25.628	-0.309	-0.309	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.932	0.978	21.532	12.429	12.429	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.047	-0.033	17.495	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.016	-0.013	21.043	0.706	0.706	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.019	0.014	19.184	-0.596	-0.596	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.019	-0.006	21.644	0.736	0.736	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.771	-0.892	21.829	-13.845	-13.845	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.813	-0.915	22.922	-11.738	-11.738	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.024	-0.004	23.767	0.543	0.543	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.750	-0.853	25.248	-11.717	-11.717	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.888	-0.947	27.237	-9.540	-9.540	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.052	-0.024	26.523	0.483	0.483	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.035	-0.021	29.294	0.306	0.306	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.012	-0.014	30.650	0.384	0.384	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.063	-0.020	32.253	0.319	0.319	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.012	0.016	34.836	0.230	0.230	0.000	0.000	0.000	0.000
162	A	164	PHE	0	-0.003	-0.012	32.346	0.092	0.092	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.001	0.010	30.715	-0.144	-0.144	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.998	0.997	32.312	7.750	7.750	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.829	-0.930	34.243	-8.357	-8.357	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.001	-0.009	27.940	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.832	-0.899	30.020	-9.606	-9.606	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.917	0.975	31.422	7.951	7.951	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.003	-0.004	29.638	0.039	0.039	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.032	-0.007	25.097	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.035	-0.037	28.895	-0.152	-0.152	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.031	-0.002	31.547	0.023	0.023	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.062	-0.019	27.876	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.024	0.008	27.136	0.395	0.395	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.953	0.943	26.358	9.732	9.732	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.928	-0.933	22.976	-12.295	-12.295	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.804	0.912	22.506	11.155	11.155	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.798	0.902	14.267	16.756	16.756	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.033	-0.032	19.159	0.386	0.386	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.004	0.003	14.666	-0.859	-0.859	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.028	-0.013	17.945	0.961	0.961	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.014	0.010	15.061	-0.941	-0.941	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.002	-0.016	19.542	1.037	1.037	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.012	0.019	20.632	-0.788	-0.788	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.143	-0.105	22.355	-0.318	-0.318	0.000	0.000	0.000	0.000
186	A	188	MET	0	0.029	0.023	18.882	0.103	0.103	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.023	0.001	23.789	0.114	0.114	0.000	0.000	0.000	0.000
188	A	190	ARG	1	1.003	1.000	26.281	10.088	10.088	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.827	-0.926	27.970	-10.220	-10.220	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.009	0.002	23.071	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.026	0.010	21.679	-0.318	-0.318	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.053	-0.031	24.363	0.039	0.039	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.036	0.008	25.044	0.098	0.098	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.012	0.001	20.845	0.014	0.014	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.952	0.975	22.729	10.674	10.674	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.856	0.941	24.634	9.797	9.797	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.071	-0.061	25.297	0.287	0.287	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.089	-0.019	19.626	-0.321	-0.321	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.050	0.034	20.862	-0.161	-0.161	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.872	-0.933	16.443	-15.745	-15.745	0.000	0.000	0.000	0.000
201	A	203	TYR	0	-0.034	-0.021	15.262	-0.572	-0.572	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.062	0.033	10.585	-1.034	-1.034	0.000	0.000	0.000	0.000
203	A	205	PHE	0	-0.039	-0.027	12.571	0.853	0.853	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.014	0.013	9.272	-1.697	-1.697	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.927	0.971	12.247	18.719	18.719	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.054	0.047	12.638	-1.694	-1.694	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.872	0.932	14.233	18.948	18.948	0.000	0.000	0.000	0.000
208	A	210	ILE	0	0.092	0.033	16.490	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	211	ASN	0	-0.076	-0.043	18.702	0.306	0.306	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.056	-0.033	16.074	0.516	0.516	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.028	-0.004	15.389	-1.128	-1.128	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.029	0.011	17.590	0.318	0.318	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.988	-0.969	21.388	-13.419	-13.419	0.000	0.000	0.000	0.000
214	A	216	GLN	0	-0.001	0.000	23.353	0.487	0.487	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.014	-0.006	26.641	0.198	0.198	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.020	-0.032	30.195	0.045	0.045	0.000	0.000	0.000	0.000
217	A	219	VAL	0	0.069	0.030	33.827	0.013	0.013	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.841	-0.912	37.284	-7.986	-7.986	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.050	-0.019	40.360	0.088	0.088	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.011	-0.009	43.378	0.057	0.057	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.731	-0.873	45.509	-7.198	-7.198	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.033	0.010	47.213	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.836	-0.898	46.083	-6.826	-6.826	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.717	0.842	40.431	7.508	7.508	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.057	0.014	42.450	-0.238	-0.238	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.747	-0.856	43.505	-7.177	-7.177	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.029	-0.020	40.192	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.025	-0.018	37.532	-0.259	-0.259	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.010	-0.001	39.125	-0.172	-0.172	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.849	0.912	39.871	7.215	7.215	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.045	-0.019	34.067	-0.208	-0.208	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.042	-0.014	35.016	-0.275	-0.275	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.963	0.981	36.517	7.697	7.697	0.000	0.000	0.000	0.000
234	A	236	ASN	0	0.004	0.012	34.263	0.407	0.407	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.876	0.931	37.157	7.468	7.468	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.835	-0.913	33.275	-9.130	-9.130	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.055	-0.010	32.563	-0.406	-0.406	0.000	0.000	0.000	0.000
238	A	240	TYR	0	-0.072	-0.068	27.870	0.051	0.051	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.057	0.031	29.528	-0.479	-0.479	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.025	-0.003	29.377	0.365	0.365	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.020	0.013	31.760	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	244	PHE	0	0.017	0.008	29.567	0.247	0.247	0.000	0.000	0.000	0.000
243	A	245	CYS	0	0.003	0.000	35.174	0.072	0.072	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.911	0.963	38.122	7.503	7.503	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.021	-0.036	40.842	0.041	0.041	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.941	0.942	42.530	6.510	6.510	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.878	0.943	43.697	6.258	6.258	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.752	-0.859	42.636	-7.234	-7.234	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.056	-0.038	39.634	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.956	0.972	41.995	6.707	6.707	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.818	-0.870	45.130	-6.441	-6.441	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.033	0.004	40.649	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.046	-0.019	41.802	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.014	-0.021	43.148	0.013	0.013	0.000	0.000	0.000	0.000
255	A	257	MET	0	0.069	0.039	46.454	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.024	-0.027	40.211	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.841	0.915	41.394	7.320	7.320	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.863	-0.923	45.357	-6.477	-6.477	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.037	0.003	44.767	0.050	0.050	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.056	0.023	45.631	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	263	PHE	0	-0.036	-0.030	39.578	-0.210	-0.210	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.966	0.987	38.690	8.151	8.151	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.042	0.033	38.605	-0.272	-0.272	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.032	0.015	39.348	0.181	0.181	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.016	0.016	39.186	-0.159	-0.159	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.018	-0.008	35.206	0.051	0.051	0.000	0.000	0.000	0.000
267	A	269	HIS	0	0.027	-0.007	38.520	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.033	0.006	39.980	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.814	-0.902	41.075	-6.935	-6.935	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.068	-0.012	40.183	0.128	0.128	0.000	0.000	0.000	0.000
271	A	273	SER	0	0.080	0.035	41.527	-0.182	-0.182	0.000	0.000	0.000	0.000
272	A	274	GLN	0	0.086	0.039	37.820	-0.221	-0.221	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.051	0.021	38.565	-0.193	-0.193	0.000	0.000	0.000	0.000
274	A	276	GLN	0	0.016	0.000	40.001	-0.066	-0.066	0.000	0.000	0.000	0.000
275	A	277	ARG	1	0.879	0.935	36.403	7.919	7.919	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.821	-0.915	33.718	-9.265	-9.265	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.883	0.952	35.890	7.082	7.082	0.000	0.000	0.000	0.000
278	A	280	VAL	0	0.014	0.009	36.781	-0.075	-0.075	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.057	0.021	31.273	-0.120	-0.120	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.907	0.949	32.893	8.131	8.131	0.000	0.000	0.000	0.000
281	A	283	LEU	0	0.011	-0.004	34.523	-0.117	-0.117	0.000	0.000	0.000	0.000
282	A	284	PHE	0	0.004	0.007	30.040	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.985	1.011	29.272	9.799	9.799	0.000	0.000	0.000	0.000
284	A	286	GLN	0	-0.001	0.002	30.609	0.025	0.025	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.922	0.979	28.024	11.059	11.059	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.892	0.954	34.132	8.432	8.432	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.063	-0.026	36.219	0.259	0.259	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.852	0.903	32.591	9.156	9.156	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.047	0.023	33.768	-0.292	-0.292	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.016	0.009	33.057	0.294	0.294	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.008	0.007	35.075	-0.183	-0.183	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.053	0.008	34.534	0.178	0.178	0.000	0.000	0.000	0.000
293	A	295	THR	0	-0.006	-0.001	36.672	0.076	0.076	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.808	-0.907	33.688	-9.225	-9.225	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.011	0.001	33.545	-0.179	-0.179	0.000	0.000	0.000	0.000
296	A	298	MET	0	0.000	0.010	29.655	-0.083	-0.083	0.000	0.000	0.000	0.000
297	A	299	SER	0	-0.006	-0.010	29.523	-0.268	-0.268	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.888	0.943	29.253	8.884	8.884	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.030	0.026	29.070	-0.218	-0.218	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.026	-0.014	29.960	0.125	0.125	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.786	-0.888	25.476	-12.092	-12.092	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.055	-0.024	25.967	0.285	0.285	0.000	0.000	0.000	0.000
303	A	305	ASN	0	-0.009	-0.005	24.184	-0.358	-0.358	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.856	-0.901	20.735	-14.654	-14.654	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.039	-0.019	22.993	0.626	0.626	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.043	-0.027	24.498	-0.643	-0.643	0.000	0.000	0.000	0.000
307	A	309	CYS	0	-0.068	-0.037	25.304	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	310	VAL	0	0.027	0.032	26.903	0.338	0.338	0.000	0.000	0.000	0.000
309	A	311	ILE	0	0.010	0.000	29.183	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.008	-0.006	30.990	0.257	0.257	0.000	0.000	0.000	0.000
311	A	313	TYR	0	0.098	0.036	34.300	0.070	0.070	0.000	0.000	0.000	0.000
312	A	314	HIS	0	0.008	0.007	37.422	0.218	0.218	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.013	0.021	33.417	-0.200	-0.200	0.000	0.000	0.000	0.000
314	A	316	PRO	0	0.027	0.011	32.898	0.292	0.292	0.000	0.000	0.000	0.000
315	A	317	GLN	0	-0.006	-0.007	35.522	-0.074	-0.074	0.000	0.000	0.000	0.000
316	A	318	ASN	0	0.041	0.021	32.719	-0.254	-0.254	0.000	0.000	0.000	0.000
317	A	319	PRO	0	0.054	0.008	30.053	-0.091	-0.091	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.768	-0.856	27.433	-11.500	-11.500	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.057	-0.029	28.646	-0.107	-0.107	0.000	0.000	0.000	0.000
320	A	322	TYR	0	-0.039	-0.037	26.774	0.198	0.198	0.000	0.000	0.000	0.000
321	A	323	MET	0	-0.031	-0.004	22.923	-0.183	-0.183	0.000	0.000	0.000	0.000
322	A	324	HIS	0	0.046	0.008	25.127	-0.653	-0.653	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.720	0.845	26.872	9.290	9.290	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.002	-0.019	23.282	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.021	0.023	22.104	-0.510	-0.510	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.745	0.862	22.978	11.500	11.500	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.012	0.013	22.283	0.277	0.277	0.000	0.000	0.000	0.000
328	A	330	GLY	0	-0.001	0.003	18.648	-0.391	-0.391	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.978	0.999	16.594	15.884	15.884	0.000	0.000	0.000	0.000
330	A	332	ALA	0	0.052	0.032	11.240	-0.609	-0.609	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.040	0.016	11.957	0.434	0.434	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.867	0.919	12.644	20.691	20.691	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.996	1.005	16.410	16.055	16.055	0.000	0.000	0.000	0.000
334	A	336	GLY	0	0.098	0.052	18.798	0.437	0.437	0.000	0.000	0.000	0.000
335	A	337	LYS	1	0.926	0.958	21.482	11.322	11.322	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.030	0.019	25.026	0.228	0.228	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.002	0.001	27.762	0.022	0.022	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.010	-0.009	31.442	0.158	0.158	0.000	0.000	0.000	0.000
339	A	341	ILE	0	0.024	0.024	34.079	0.062	0.062	0.000	0.000	0.000	0.000
340	A	342	ILE	0	-0.063	-0.028	37.010	0.040	0.040	0.000	0.000	0.000	0.000
341	A	343	ASN	0	0.043	0.013	39.740	0.085	0.085	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.972	0.975	42.396	7.145	7.145	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.916	0.956	44.246	6.809	6.809	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.844	-0.896	40.012	-7.979	-7.979	0.000	0.000	0.000	0.000
345	A	347	TYR	0	0.026	0.011	37.225	-0.247	-0.247	0.000	0.000	0.000	0.000
346	A	348	LYS	1	0.981	0.975	38.476	7.134	7.134	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.840	0.919	36.988	8.103	8.103	0.000	0.000	0.000	0.000
348	A	350	LEU	0	0.036	0.023	32.616	-0.216	-0.216	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.872	0.924	33.410	8.960	8.960	0.000	0.000	0.000	0.000
350	A	352	TYR	0	0.024	0.020	33.605	-0.220	-0.220	0.000	0.000	0.000	0.000
351	A	353	ILE	0	0.007	0.005	29.484	-0.252	-0.252	0.000	0.000	0.000	0.000
352	A	354	GLU	-1	-0.834	-0.901	29.049	-10.621	-10.621	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.990	0.988	28.737	8.714	8.714	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.039	-0.008	29.775	-0.230	-0.230	0.000	0.000	0.000	0.000
355	A	357	MET	0	0.044	0.022	25.332	-0.222	-0.222	0.000	0.000	0.000	0.000
356	A	358	LYS	1	0.943	0.979	24.381	11.098	11.098	0.000	0.000	0.000	0.000
357	A	359	LEU	0	-0.063	-0.021	23.566	-0.760	-0.760	0.000	0.000	0.000	0.000
358	A	360	LYS	1	0.964	0.982	22.956	13.574	13.574	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.007	0.005	26.192	-0.470	-0.470	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.972	0.986	28.604	10.355	10.355	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.861	0.923	30.400	8.447	8.447	0.000	0.000	0.000	0.000
362	A	364	LEU	0	0.009	0.007	31.553	-0.181	-0.181	0.000	0.000	0.000	0.000
363	A	365	LYS	0	0.023	0.018	35.154	-0.468	-0.468	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)