FMO DATABASE

FMODB ID: J4G89

Calculation Name: 1VLV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VLV

Chain ID: A

ChEMBL ID:

UniProt ID: P96108

Base Structure: X-ray

Registration Date: 2025-10-03

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5065619.832342
FMO2-HF: Nuclear repulsion	4936139.756702
FMO2-HF: Total energy	-129480.07564
FMO2-MP2: Total energy	-129847.555218

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:-4:HIS)

Summations of interaction energy for fragment #1(A:-4: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.
-439.557	-422.917	24.335	-19.368	-21.609	-0.242

Interaction energy analysis for fragmet #1(A:-4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.639 / q_NPA : 1.790

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	-2	HIS	0	0.083	0.048	3.517	2.138	4.567	0.017	-1.117	-1.329	-0.003
4	A	-1	HIS	0	-0.055	-0.049	2.003	-77.684	-72.831	10.312	-7.300	-7.866	-0.075
5	A	0	HIS	0	-0.016	-0.001	2.613	20.356	21.911	2.313	-0.284	-3.585	-0.010
6	A	1	MET	0	0.014	0.010	4.669	-2.215	-2.100	-0.001	-0.010	-0.104	0.000
212	A	207	GLU	-1	-0.871	-0.925	1.856	-210.610	-202.922	11.694	-10.657	-8.725	-0.154
7	A	2	SER	0	-0.022	0.001	7.532	5.745	5.745	0.000	0.000	0.000	0.000
8	A	3	VAL	0	0.045	0.005	9.134	-1.721	-1.721	0.000	0.000	0.000	0.000
9	A	4	ASN	0	-0.044	-0.017	11.839	2.508	2.508	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.025	0.008	11.957	-1.804	-1.804	0.000	0.000	0.000	0.000
11	A	6	LYS	1	0.852	0.924	14.964	28.245	28.245	0.000	0.000	0.000	0.000
12	A	7	GLY	0	-0.004	-0.010	17.195	-0.950	-0.950	0.000	0.000	0.000	0.000
13	A	8	ARG	1	0.736	0.843	9.644	46.096	46.096	0.000	0.000	0.000	0.000
14	A	9	SER	0	0.072	0.041	16.403	1.742	1.742	0.000	0.000	0.000	0.000
15	A	10	LEU	0	-0.072	-0.031	16.069	-1.987	-1.987	0.000	0.000	0.000	0.000
16	A	11	LEU	0	0.071	0.034	16.680	1.505	1.505	0.000	0.000	0.000	0.000
17	A	12	THR	0	0.035	0.015	14.494	0.766	0.766	0.000	0.000	0.000	0.000
18	A	13	LEU	0	0.046	0.016	13.700	-1.601	-1.601	0.000	0.000	0.000	0.000
19	A	14	LEU	0	-0.040	-0.022	11.488	-3.794	-3.794	0.000	0.000	0.000	0.000
20	A	15	ASP	-1	-0.907	-0.947	9.584	-46.003	-46.003	0.000	0.000	0.000	0.000
21	A	16	PHE	0	-0.003	0.005	9.314	-0.474	-0.474	0.000	0.000	0.000	0.000
22	A	17	SER	0	-0.032	-0.035	5.535	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	18	PRO	0	0.062	0.015	5.722	5.817	5.817	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.805	-0.878	6.139	-75.004	-75.004	0.000	0.000	0.000	0.000
25	A	20	GLU	-1	-0.764	-0.846	9.009	-48.423	-48.423	0.000	0.000	0.000	0.000
26	A	21	ILE	0	0.008	0.002	10.885	4.216	4.216	0.000	0.000	0.000	0.000
27	A	22	ARG	1	0.746	0.837	12.389	36.357	36.357	0.000	0.000	0.000	0.000
28	A	23	TYR	0	0.030	0.012	13.838	2.735	2.735	0.000	0.000	0.000	0.000
29	A	24	LEU	0	0.025	0.015	14.768	2.369	2.369	0.000	0.000	0.000	0.000
30	A	25	LEU	0	0.006	0.023	16.053	2.414	2.414	0.000	0.000	0.000	0.000
31	A	26	ASP	-1	-0.866	-0.915	17.744	-30.696	-30.696	0.000	0.000	0.000	0.000
32	A	27	ILE	0	-0.015	0.001	18.931	1.801	1.801	0.000	0.000	0.000	0.000
33	A	28	SER	0	0.007	-0.035	20.855	1.452	1.452	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.857	0.938	21.655	26.946	26.946	0.000	0.000	0.000	0.000
35	A	30	GLN	0	-0.034	-0.015	24.312	0.871	0.871	0.000	0.000	0.000	0.000
36	A	31	VAL	0	-0.005	-0.007	25.642	1.075	1.075	0.000	0.000	0.000	0.000
37	A	32	LYS	1	0.793	0.888	27.427	21.725	21.725	0.000	0.000	0.000	0.000
38	A	33	MET	0	-0.010	-0.007	28.704	1.148	1.148	0.000	0.000	0.000	0.000
39	A	34	GLU	-1	-0.803	-0.847	29.159	-20.255	-20.255	0.000	0.000	0.000	0.000
40	A	35	ASN	0	0.025	0.014	31.725	0.483	0.483	0.000	0.000	0.000	0.000
41	A	36	ARG	1	0.799	0.870	32.472	18.960	18.960	0.000	0.000	0.000	0.000
42	A	37	SER	0	-0.056	-0.050	34.353	0.707	0.707	0.000	0.000	0.000	0.000
43	A	38	LYS	1	0.842	0.920	36.217	16.197	16.197	0.000	0.000	0.000	0.000
44	A	39	LEU	0	0.028	0.031	32.750	0.444	0.444	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.918	0.952	34.820	15.440	15.440	0.000	0.000	0.000	0.000
46	A	41	THR	0	-0.028	-0.037	31.624	0.120	0.120	0.000	0.000	0.000	0.000
47	A	42	GLU	-1	-0.850	-0.907	33.895	-15.964	-15.964	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.787	0.849	27.231	20.874	20.874	0.000	0.000	0.000	0.000
49	A	44	PHE	0	0.005	-0.005	25.715	-0.580	-0.580	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.825	0.899	30.702	16.290	16.290	0.000	0.000	0.000	0.000
51	A	46	GLY	0	-0.046	-0.015	34.103	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	47	MET	0	-0.015	0.025	27.616	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	48	THR	0	-0.059	-0.053	31.523	0.484	0.484	0.000	0.000	0.000	0.000
54	A	49	LEU	0	0.006	0.005	27.578	-0.584	-0.584	0.000	0.000	0.000	0.000
55	A	50	ALA	0	0.027	0.019	30.429	0.655	0.655	0.000	0.000	0.000	0.000
56	A	51	MET	0	-0.067	-0.034	29.905	-0.797	-0.797	0.000	0.000	0.000	0.000
57	A	52	ILE	0	0.028	0.018	29.963	0.727	0.727	0.000	0.000	0.000	0.000
58	A	53	PHE	0	-0.029	-0.028	30.918	-0.542	-0.542	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.794	-0.908	31.505	-18.246	-18.246	0.000	0.000	0.000	0.000
60	A	55	LYS	0	0.005	0.009	29.576	0.550	0.550	0.000	0.000	0.000	0.000
61	A	56	ARG	1	0.916	0.951	33.237	14.654	14.654	0.000	0.000	0.000	0.000
62	A	57	SER	0	0.024	0.008	32.268	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	58	THR	0	0.027	0.005	33.828	-0.304	-0.304	0.000	0.000	0.000	0.000
64	A	59	ARG	1	0.959	0.989	32.299	17.310	17.310	0.000	0.000	0.000	0.000
65	A	60	THR	0	0.044	0.029	27.901	-0.456	-0.456	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.842	0.915	30.408	15.685	15.685	0.000	0.000	0.000	0.000
67	A	62	LEU	0	-0.001	-0.002	32.851	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	63	ALA	0	-0.019	0.016	28.802	0.018	0.018	0.000	0.000	0.000	0.000
69	A	64	PHE	0	0.070	0.019	24.192	-0.334	-0.334	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.794	-0.882	29.703	-16.323	-16.323	0.000	0.000	0.000	0.000
71	A	66	THR	0	-0.062	-0.058	33.216	0.134	0.134	0.000	0.000	0.000	0.000
72	A	67	ALA	0	0.006	0.009	28.277	0.134	0.134	0.000	0.000	0.000	0.000
73	A	68	PHE	0	0.032	0.009	28.232	-0.259	-0.259	0.000	0.000	0.000	0.000
74	A	69	ALA	0	0.048	0.022	31.044	0.171	0.171	0.000	0.000	0.000	0.000
75	A	70	GLU	-1	-0.890	-0.931	32.893	-17.767	-17.767	0.000	0.000	0.000	0.000
76	A	71	GLU	-1	-0.747	-0.816	29.473	-19.574	-19.574	0.000	0.000	0.000	0.000
77	A	72	GLY	0	0.022	0.003	32.823	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	73	GLY	0	0.044	0.041	32.417	0.194	0.194	0.000	0.000	0.000	0.000
79	A	74	HIS	0	-0.005	-0.023	33.470	0.333	0.333	0.000	0.000	0.000	0.000
80	A	75	PRO	0	-0.036	-0.015	33.146	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	76	ILE	0	-0.001	-0.008	33.962	0.640	0.640	0.000	0.000	0.000	0.000
82	A	77	PHE	0	-0.049	-0.029	34.609	-0.313	-0.313	0.000	0.000	0.000	0.000
83	A	78	LEU	0	0.014	0.019	34.024	0.466	0.466	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.054	-0.054	35.572	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	80	PRO	0	0.056	0.010	37.073	0.188	0.188	0.000	0.000	0.000	0.000
86	A	81	ASN	0	-0.069	-0.034	38.983	0.089	0.089	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.838	-0.878	39.376	-14.540	-14.540	0.000	0.000	0.000	0.000
88	A	83	ILE	0	-0.024	-0.018	34.155	0.152	0.152	0.000	0.000	0.000	0.000
89	A	84	HIS	0	-0.043	-0.034	37.790	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	85	LEU	0	0.021	-0.002	31.041	0.232	0.232	0.000	0.000	0.000	0.000
91	A	86	GLY	0	0.044	0.044	34.974	-0.221	-0.221	0.000	0.000	0.000	0.000
92	A	87	ALA	0	-0.061	-0.028	36.435	0.268	0.268	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.896	0.937	39.888	14.655	14.655	0.000	0.000	0.000	0.000
94	A	89	GLU	-1	-0.875	-0.917	37.490	-15.645	-15.645	0.000	0.000	0.000	0.000
95	A	90	SER	0	-0.041	-0.024	34.651	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	91	LEU	0	0.037	0.016	28.542	0.043	0.043	0.000	0.000	0.000	0.000
97	A	92	GLU	-1	-0.834	-0.939	29.686	-19.512	-19.512	0.000	0.000	0.000	0.000
98	A	93	ASP	-1	-0.870	-0.885	31.551	-16.665	-16.665	0.000	0.000	0.000	0.000
99	A	94	THR	0	0.003	-0.016	33.408	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	95	ALA	0	-0.018	-0.005	28.569	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	96	ARG	1	0.875	0.915	30.339	17.794	17.794	0.000	0.000	0.000	0.000
102	A	97	VAL	0	-0.052	-0.021	31.877	0.107	0.107	0.000	0.000	0.000	0.000
103	A	98	LEU	0	0.005	-0.004	30.869	0.058	0.058	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.060	0.028	29.114	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	100	ARG	1	0.813	0.916	29.846	17.912	17.912	0.000	0.000	0.000	0.000
106	A	101	MET	0	-0.076	-0.045	32.766	0.653	0.653	0.000	0.000	0.000	0.000
107	A	102	VAL	0	-0.030	-0.005	29.837	0.349	0.349	0.000	0.000	0.000	0.000
108	A	103	ASP	-1	-0.810	-0.883	28.054	-19.755	-19.755	0.000	0.000	0.000	0.000
109	A	104	ALA	0	0.023	0.006	25.610	-0.978	-0.978	0.000	0.000	0.000	0.000
110	A	105	ILE	0	-0.010	0.000	25.701	1.045	1.045	0.000	0.000	0.000	0.000
111	A	106	MET	0	-0.053	-0.012	25.435	-0.767	-0.767	0.000	0.000	0.000	0.000
112	A	107	PHE	0	0.014	0.004	25.895	0.831	0.831	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.887	0.941	26.394	19.368	19.368	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.004	-0.014	28.370	0.882	0.882	0.000	0.000	0.000	0.000
115	A	110	TYR	0	-0.009	0.004	28.965	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	111	LYS	1	0.842	0.910	27.039	19.141	19.141	0.000	0.000	0.000	0.000
117	A	112	GLN	0	0.052	0.028	18.967	0.905	0.905	0.000	0.000	0.000	0.000
118	A	113	GLU	-1	-0.894	-0.947	23.169	-21.962	-21.962	0.000	0.000	0.000	0.000
119	A	114	THR	0	-0.003	-0.004	24.659	0.016	0.016	0.000	0.000	0.000	0.000
120	A	115	VAL	0	0.006	-0.005	21.602	0.154	0.154	0.000	0.000	0.000	0.000
121	A	116	GLU	-1	-0.918	-0.960	19.596	-28.436	-28.436	0.000	0.000	0.000	0.000
122	A	117	LYS	1	0.850	0.919	22.032	22.797	22.797	0.000	0.000	0.000	0.000
123	A	118	LEU	0	0.011	0.005	25.278	0.459	0.459	0.000	0.000	0.000	0.000
124	A	119	ALA	0	0.011	0.021	20.691	0.280	0.280	0.000	0.000	0.000	0.000
125	A	120	GLU	-1	-0.863	-0.919	22.580	-23.792	-23.792	0.000	0.000	0.000	0.000
126	A	121	TYR	0	-0.078	-0.053	23.367	0.751	0.751	0.000	0.000	0.000	0.000
127	A	122	SER	0	-0.064	-0.045	25.604	0.642	0.642	0.000	0.000	0.000	0.000
128	A	123	GLY	0	-0.010	-0.005	23.250	0.405	0.405	0.000	0.000	0.000	0.000
129	A	124	VAL	0	-0.032	-0.001	23.423	-0.464	-0.464	0.000	0.000	0.000	0.000
130	A	125	PRO	0	-0.033	-0.014	20.891	-0.621	-0.621	0.000	0.000	0.000	0.000
131	A	126	VAL	0	0.031	0.024	21.132	1.128	1.128	0.000	0.000	0.000	0.000
132	A	127	TYR	0	-0.029	-0.052	20.650	-0.951	-0.951	0.000	0.000	0.000	0.000
133	A	128	ASN	0	0.018	0.007	20.667	2.174	2.174	0.000	0.000	0.000	0.000
134	A	129	GLY	0	-0.018	-0.024	22.757	-0.447	-0.447	0.000	0.000	0.000	0.000
135	A	130	LEU	0	-0.098	-0.046	24.807	0.799	0.799	0.000	0.000	0.000	0.000
136	A	131	THR	0	0.040	0.024	22.676	0.501	0.501	0.000	0.000	0.000	0.000
137	A	132	ASP	-1	-0.754	-0.895	25.611	-20.973	-20.973	0.000	0.000	0.000	0.000
138	A	133	GLU	-1	-0.872	-0.915	21.466	-26.808	-26.808	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.046	-0.046	17.967	-1.472	-1.472	0.000	0.000	0.000	0.000
140	A	135	HIS	0	0.033	0.014	21.661	0.476	0.476	0.000	0.000	0.000	0.000
141	A	136	PRO	0	0.014	0.013	18.031	-0.218	-0.218	0.000	0.000	0.000	0.000
142	A	137	THR	0	0.024	-0.003	19.746	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	138	GLN	0	-0.067	-0.034	22.207	1.212	1.212	0.000	0.000	0.000	0.000
144	A	139	ALA	0	0.078	0.035	18.934	0.003	0.003	0.000	0.000	0.000	0.000
145	A	140	LEU	0	0.007	0.004	16.242	-0.761	-0.761	0.000	0.000	0.000	0.000
146	A	141	ALA	0	0.018	0.013	19.631	0.112	0.112	0.000	0.000	0.000	0.000
147	A	142	ASP	-1	-0.767	-0.870	21.607	-23.902	-23.902	0.000	0.000	0.000	0.000
148	A	143	LEU	0	0.000	-0.001	15.679	0.400	0.400	0.000	0.000	0.000	0.000
149	A	144	MET	0	-0.033	0.003	20.102	0.253	0.253	0.000	0.000	0.000	0.000
150	A	145	THR	0	0.023	-0.008	22.192	0.851	0.851	0.000	0.000	0.000	0.000
151	A	146	ILE	0	0.017	0.016	21.553	0.766	0.766	0.000	0.000	0.000	0.000
152	A	147	GLU	-1	-0.828	-0.893	19.455	-29.679	-29.679	0.000	0.000	0.000	0.000
153	A	148	GLU	-1	-0.863	-0.921	22.667	-21.414	-21.414	0.000	0.000	0.000	0.000
154	A	149	ASN	0	-0.042	-0.017	26.194	1.446	1.446	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.011	-0.005	24.086	0.363	0.363	0.000	0.000	0.000	0.000
156	A	151	GLY	0	-0.009	0.010	24.348	-0.250	-0.250	0.000	0.000	0.000	0.000
157	A	152	ARG	1	0.898	0.952	20.331	24.445	24.445	0.000	0.000	0.000	0.000
158	A	153	LEU	0	0.023	0.007	16.531	0.397	0.397	0.000	0.000	0.000	0.000
159	A	154	LYS	1	0.832	0.892	12.947	42.410	42.410	0.000	0.000	0.000	0.000
160	A	155	GLY	0	0.007	0.004	16.527	-0.046	-0.046	0.000	0.000	0.000	0.000
161	A	156	VAL	0	-0.035	-0.010	19.834	0.885	0.885	0.000	0.000	0.000	0.000
162	A	157	LYS	1	0.840	0.933	20.380	21.463	21.463	0.000	0.000	0.000	0.000
163	A	158	VAL	0	-0.007	-0.013	20.976	1.045	1.045	0.000	0.000	0.000	0.000
164	A	159	VAL	0	0.023	0.011	23.041	-0.595	-0.595	0.000	0.000	0.000	0.000
165	A	160	PHE	0	-0.012	-0.004	24.406	0.429	0.429	0.000	0.000	0.000	0.000
166	A	161	MET	0	-0.004	0.010	26.247	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	162	GLY	0	0.028	0.008	29.846	0.346	0.346	0.000	0.000	0.000	0.000
168	A	163	ASP	-1	-0.762	-0.932	28.833	-21.135	-21.135	0.000	0.000	0.000	0.000
169	A	164	THR	0	-0.063	-0.040	24.263	-0.557	-0.557	0.000	0.000	0.000	0.000
170	A	165	ARG	0	-0.064	0.004	23.978	-0.845	-0.845	0.000	0.000	0.000	0.000
171	A	166	ASN	0	-0.014	-0.023	24.729	-0.658	-0.658	0.000	0.000	0.000	0.000
172	A	167	ASN	0	0.043	0.027	23.611	-0.798	-0.798	0.000	0.000	0.000	0.000
173	A	168	VAL	0	0.013	0.008	22.702	-1.418	-1.418	0.000	0.000	0.000	0.000
174	A	169	ALA	0	-0.001	0.011	22.398	-1.112	-1.112	0.000	0.000	0.000	0.000
175	A	170	THR	0	-0.004	-0.008	19.455	-1.562	-1.562	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.026	-0.033	18.382	-2.107	-2.107	0.000	0.000	0.000	0.000
177	A	172	LEU	0	-0.005	-0.004	17.776	-1.793	-1.793	0.000	0.000	0.000	0.000
178	A	173	MET	0	0.001	0.021	16.910	-1.057	-1.057	0.000	0.000	0.000	0.000
179	A	174	ILE	0	-0.006	-0.010	12.790	-2.343	-2.343	0.000	0.000	0.000	0.000
180	A	175	ALA	0	-0.015	-0.009	13.298	-2.863	-2.863	0.000	0.000	0.000	0.000
181	A	176	CYS	0	-0.011	-0.021	14.329	-0.964	-0.964	0.000	0.000	0.000	0.000
182	A	177	ALA	0	0.019	0.018	12.082	-1.204	-1.204	0.000	0.000	0.000	0.000
183	A	178	LYS	1	0.769	0.881	7.755	53.538	53.538	0.000	0.000	0.000	0.000
184	A	179	MET	0	-0.005	-0.001	9.966	-3.732	-3.732	0.000	0.000	0.000	0.000
185	A	180	GLY	0	-0.005	0.007	11.964	1.326	1.326	0.000	0.000	0.000	0.000
186	A	181	MET	0	-0.065	0.000	12.774	1.595	1.595	0.000	0.000	0.000	0.000
187	A	182	ASN	0	0.000	0.021	16.199	-1.747	-1.747	0.000	0.000	0.000	0.000
188	A	183	PHE	0	0.050	0.010	18.214	1.485	1.485	0.000	0.000	0.000	0.000
189	A	184	VAL	0	-0.009	-0.013	19.871	-0.392	-0.392	0.000	0.000	0.000	0.000
190	A	185	ALA	0	0.001	0.004	23.012	0.494	0.494	0.000	0.000	0.000	0.000
191	A	186	CYS	0	-0.006	-0.001	24.865	0.365	0.365	0.000	0.000	0.000	0.000
192	A	187	GLY	0	0.053	0.021	28.662	0.321	0.321	0.000	0.000	0.000	0.000
193	A	188	PRO	0	0.037	0.033	30.784	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	189	GLU	-1	-0.841	-0.893	29.828	-21.263	-21.263	0.000	0.000	0.000	0.000
195	A	190	GLU	-1	-0.882	-0.945	30.374	-18.156	-18.156	0.000	0.000	0.000	0.000
196	A	191	LEU	0	-0.033	-0.017	29.860	-0.301	-0.301	0.000	0.000	0.000	0.000
197	A	192	LYS	1	0.853	0.929	26.023	21.200	21.200	0.000	0.000	0.000	0.000
198	A	193	PRO	0	0.013	0.007	21.420	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	194	ARG	1	0.912	0.969	20.564	27.487	27.487	0.000	0.000	0.000	0.000
200	A	195	SER	0	0.030	0.007	20.297	-1.438	-1.438	0.000	0.000	0.000	0.000
201	A	196	ASP	-1	-0.813	-0.902	18.347	-31.049	-31.049	0.000	0.000	0.000	0.000
202	A	197	VAL	0	0.004	-0.007	16.047	-2.843	-2.843	0.000	0.000	0.000	0.000
203	A	198	PHE	0	0.035	0.025	15.442	-2.580	-2.580	0.000	0.000	0.000	0.000
204	A	199	LYS	1	0.834	0.906	13.628	39.474	39.474	0.000	0.000	0.000	0.000
205	A	200	ARG	1	0.969	0.985	9.528	44.045	44.045	0.000	0.000	0.000	0.000
206	A	201	CYS	0	-0.013	-0.017	11.018	-4.389	-4.389	0.000	0.000	0.000	0.000
207	A	202	GLN	0	-0.002	-0.011	11.909	-2.428	-2.428	0.000	0.000	0.000	0.000
208	A	203	GLU	-1	-0.850	-0.898	8.713	-54.090	-54.090	0.000	0.000	0.000	0.000
209	A	204	ILE	0	-0.049	-0.012	7.295	-6.693	-6.693	0.000	0.000	0.000	0.000
210	A	205	VAL	0	-0.005	0.011	8.066	-3.777	-3.777	0.000	0.000	0.000	0.000
211	A	206	LYS	1	0.867	0.927	8.290	59.388	59.388	0.000	0.000	0.000	0.000
213	A	208	THR	0	-0.025	-0.020	6.703	0.323	0.323	0.000	0.000	0.000	0.000
214	A	209	ASP	-1	-0.887	-0.924	9.008	-43.444	-43.444	0.000	0.000	0.000	0.000
215	A	210	GLY	0	-0.009	-0.011	12.130	3.104	3.104	0.000	0.000	0.000	0.000
216	A	211	SER	0	-0.074	-0.064	14.017	0.648	0.648	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.029	0.015	15.248	0.173	0.173	0.000	0.000	0.000	0.000
218	A	213	SER	0	-0.066	-0.035	17.729	0.337	0.337	0.000	0.000	0.000	0.000
219	A	214	PHE	0	0.014	-0.007	21.314	-0.211	-0.211	0.000	0.000	0.000	0.000
220	A	215	THR	0	-0.028	-0.020	24.522	0.274	0.274	0.000	0.000	0.000	0.000
221	A	216	SER	0	0.021	0.005	28.206	0.014	0.014	0.000	0.000	0.000	0.000
222	A	217	ASN	0	-0.031	0.001	31.491	0.542	0.542	0.000	0.000	0.000	0.000
223	A	218	LEU	0	0.038	0.005	31.532	-0.583	-0.583	0.000	0.000	0.000	0.000
224	A	219	GLU	-1	-0.896	-0.957	32.466	-17.162	-17.162	0.000	0.000	0.000	0.000
225	A	220	GLU	-1	-0.878	-0.926	29.538	-20.431	-20.431	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.006	0.002	27.983	-0.751	-0.751	0.000	0.000	0.000	0.000
227	A	222	LEU	0	-0.008	-0.022	28.021	-0.747	-0.747	0.000	0.000	0.000	0.000
228	A	223	ALA	0	0.044	0.041	30.201	-0.195	-0.195	0.000	0.000	0.000	0.000
229	A	224	GLY	0	0.005	0.000	28.955	-0.820	-0.820	0.000	0.000	0.000	0.000
230	A	225	ALA	0	-0.018	0.001	26.631	-0.830	-0.830	0.000	0.000	0.000	0.000
231	A	226	ASP	-1	-0.816	-0.897	24.733	-22.811	-22.811	0.000	0.000	0.000	0.000
232	A	227	VAL	0	-0.007	-0.017	24.178	0.474	0.474	0.000	0.000	0.000	0.000
233	A	228	VAL	0	0.026	0.022	26.756	-0.367	-0.367	0.000	0.000	0.000	0.000
234	A	229	TYR	0	0.000	-0.014	25.582	0.347	0.347	0.000	0.000	0.000	0.000
235	A	230	THR	0	-0.044	-0.033	28.137	0.317	0.317	0.000	0.000	0.000	0.000
236	A	231	ASP	-1	-0.756	-0.891	28.773	-20.360	-20.360	0.000	0.000	0.000	0.000
237	A	232	VAL	0	-0.041	-0.023	30.899	0.562	0.562	0.000	0.000	0.000	0.000
238	A	233	TRP	0	0.009	-0.020	33.571	0.191	0.191	0.000	0.000	0.000	0.000
239	A	234	ALA	0	-0.010	-0.011	35.511	0.065	0.065	0.000	0.000	0.000	0.000
240	A	235	SER	-1	-0.705	-0.803	31.778	-19.094	-19.094	0.000	0.000	0.000	0.000
241	A	236	MET	0	-0.060	0.005	31.204	-0.324	-0.324	0.000	0.000	0.000	0.000
242	A	237	GLY	0	0.074	0.049	31.978	-0.411	-0.411	0.000	0.000	0.000	0.000
243	A	238	GLU	-1	-0.969	-1.002	33.263	-16.930	-16.930	0.000	0.000	0.000	0.000
244	A	239	GLU	0	-0.156	-0.122	29.372	-0.453	-0.453	0.000	0.000	0.000	0.000
245	A	240	ASP	-1	-0.891	-0.935	28.813	-20.631	-20.631	0.000	0.000	0.000	0.000
246	A	241	LYS	1	0.728	0.933	27.040	19.716	19.716	0.000	0.000	0.000	0.000
247	A	242	GLU	0	-0.056	-0.061	28.087	-0.414	-0.414	0.000	0.000	0.000	0.000
248	A	243	LYS	0	0.012	-0.009	30.807	0.745	0.745	0.000	0.000	0.000	0.000
249	A	244	GLU	-1	-0.717	-0.872	33.960	-16.649	-16.649	0.000	0.000	0.000	0.000
250	A	245	ARG	1	0.792	0.880	35.586	16.385	16.385	0.000	0.000	0.000	0.000
251	A	246	MET	0	-0.002	-0.004	38.184	0.213	0.213	0.000	0.000	0.000	0.000
252	A	247	ALA	0	-0.020	-0.011	39.252	0.008	0.008	0.000	0.000	0.000	0.000
253	A	248	LEU	0	0.013	0.009	36.828	0.196	0.196	0.000	0.000	0.000	0.000
254	A	249	LEU	0	0.032	0.019	33.043	-0.286	-0.286	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.817	0.934	36.753	14.809	14.809	0.000	0.000	0.000	0.000
256	A	251	PRO	0	-0.011	-0.018	37.563	0.129	0.129	0.000	0.000	0.000	0.000
257	A	252	TYR	0	-0.018	-0.024	32.918	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	253	GLN	0	-0.042	-0.018	34.602	-0.137	-0.137	0.000	0.000	0.000	0.000
259	A	254	VAL	0	0.007	0.001	32.596	0.057	0.057	0.000	0.000	0.000	0.000
260	A	255	ASN	0	-0.006	-0.027	35.915	0.170	0.170	0.000	0.000	0.000	0.000
261	A	256	GLU	-1	-0.902	-0.958	38.140	-14.581	-14.581	0.000	0.000	0.000	0.000
262	A	257	ARG	1	0.991	1.001	39.204	14.880	14.880	0.000	0.000	0.000	0.000
263	A	258	VAL	0	0.012	-0.002	34.220	-0.220	-0.220	0.000	0.000	0.000	0.000
264	A	259	MET	0	-0.017	0.001	33.611	-0.759	-0.759	0.000	0.000	0.000	0.000
265	A	260	GLU	-1	-0.919	-0.956	35.313	-15.143	-15.143	0.000	0.000	0.000	0.000
266	A	261	MET	0	-0.080	-0.029	34.951	-0.164	-0.164	0.000	0.000	0.000	0.000
267	A	262	THR	0	-0.056	-0.018	30.799	-0.547	-0.547	0.000	0.000	0.000	0.000
268	A	263	GLY	0	-0.031	-0.014	32.732	-0.420	-0.420	0.000	0.000	0.000	0.000
269	A	264	LYS	1	0.790	0.888	27.434	21.663	21.663	0.000	0.000	0.000	0.000
270	A	265	SER	0	-0.077	-0.054	34.015	0.372	0.372	0.000	0.000	0.000	0.000
271	A	266	GLU	-1	-0.868	-0.936	30.993	-18.465	-18.465	0.000	0.000	0.000	0.000
272	A	267	THR	0	-0.036	-0.006	29.723	-0.225	-0.225	0.000	0.000	0.000	0.000
273	A	268	ILE	0	-0.030	-0.003	26.586	0.656	0.656	0.000	0.000	0.000	0.000
274	A	269	PHE	0	0.023	-0.004	29.824	-0.318	-0.318	0.000	0.000	0.000	0.000
275	A	270	MET	0	-0.076	-0.027	24.987	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	271	HIS	1	0.809	0.867	29.561	18.806	18.806	0.000	0.000	0.000	0.000
277	A	272	CYS	0	0.033	0.049	27.369	0.327	0.327	0.000	0.000	0.000	0.000
278	A	273	LEU	0	-0.045	0.005	29.390	0.655	0.655	0.000	0.000	0.000	0.000
279	A	274	PRO	0	-0.060	-0.048	32.409	-0.218	-0.218	0.000	0.000	0.000	0.000
280	A	275	ALA	0	0.065	0.018	34.399	-0.398	-0.398	0.000	0.000	0.000	0.000
281	A	276	VAL	0	-0.044	-0.016	36.531	0.482	0.482	0.000	0.000	0.000	0.000
282	A	277	LYS	1	0.850	0.925	39.393	15.070	15.070	0.000	0.000	0.000	0.000
283	A	278	GLY	0	0.030	0.017	40.918	0.429	0.429	0.000	0.000	0.000	0.000
284	A	279	GLN	0	-0.086	-0.059	39.228	-0.119	-0.119	0.000	0.000	0.000	0.000
285	A	280	GLU	-1	-0.647	-0.806	34.174	-16.560	-16.560	0.000	0.000	0.000	0.000
286	A	281	VAL	0	-0.003	0.005	35.592	-0.307	-0.307	0.000	0.000	0.000	0.000
287	A	282	THR	0	-0.015	0.002	37.577	0.227	0.227	0.000	0.000	0.000	0.000
288	A	283	TYR	0	0.029	-0.006	40.083	-0.314	-0.314	0.000	0.000	0.000	0.000
289	A	284	GLU	-1	-0.849	-0.937	41.669	-14.079	-14.079	0.000	0.000	0.000	0.000
290	A	285	VAL	0	-0.005	0.016	36.027	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	286	ILE	0	-0.045	-0.021	35.888	-0.290	-0.290	0.000	0.000	0.000	0.000
292	A	287	GLU	-1	-0.856	-0.913	37.810	-15.146	-15.146	0.000	0.000	0.000	0.000
293	A	288	GLY	0	0.030	0.033	39.315	0.266	0.266	0.000	0.000	0.000	0.000
294	A	289	LYS	1	0.955	0.956	38.008	14.597	14.597	0.000	0.000	0.000	0.000
295	A	290	GLN	0	0.007	0.003	34.070	0.224	0.224	0.000	0.000	0.000	0.000
296	A	291	SER	0	-0.041	-0.004	33.262	-0.908	-0.908	0.000	0.000	0.000	0.000
297	A	292	ARG	1	0.874	0.912	30.098	18.475	18.475	0.000	0.000	0.000	0.000
298	A	293	VAL	0	0.027	0.017	31.043	-0.348	-0.348	0.000	0.000	0.000	0.000
299	A	294	TRP	0	-0.051	-0.023	32.329	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.897	-0.950	30.207	-18.630	-18.630	0.000	0.000	0.000	0.000
301	A	296	GLU	-1	-0.778	-0.893	26.839	-21.524	-21.524	0.000	0.000	0.000	0.000
302	A	297	ALA	0	-0.043	-0.029	28.181	-0.425	-0.425	0.000	0.000	0.000	0.000
303	A	298	GLU	-1	-0.779	-0.853	30.546	-18.709	-18.709	0.000	0.000	0.000	0.000
304	A	299	ASN	0	0.025	-0.024	25.444	0.057	0.057	0.000	0.000	0.000	0.000
305	A	300	ARG	1	0.850	0.949	25.616	21.182	21.182	0.000	0.000	0.000	0.000
306	A	301	LYS	1	0.821	0.897	26.168	17.768	17.768	0.000	0.000	0.000	0.000
307	A	302	HIS	0	-0.061	-0.033	26.306	-0.520	-0.520	0.000	0.000	0.000	0.000
308	A	303	THR	0	0.033	-0.007	21.525	-0.521	-0.521	0.000	0.000	0.000	0.000
309	A	304	ILE	0	-0.031	-0.006	22.146	-0.873	-0.873	0.000	0.000	0.000	0.000
310	A	305	LYS	1	0.803	0.892	24.104	19.529	19.529	0.000	0.000	0.000	0.000
311	A	306	ALA	0	0.001	0.001	20.988	-0.169	-0.169	0.000	0.000	0.000	0.000
312	A	307	VAL	0	0.003	-0.001	18.526	-0.992	-0.992	0.000	0.000	0.000	0.000
313	A	308	MET	0	-0.027	0.020	20.423	-0.251	-0.251	0.000	0.000	0.000	0.000
314	A	309	ILE	0	-0.019	-0.010	21.945	0.016	0.016	0.000	0.000	0.000	0.000
315	A	310	ALA	0	-0.018	-0.010	17.304	-0.245	-0.245	0.000	0.000	0.000	0.000
316	A	311	THR	0	-0.041	-0.025	17.391	-0.663	-0.663	0.000	0.000	0.000	0.000
317	A	312	LEU	0	0.006	0.007	19.623	0.101	0.101	0.000	0.000	0.000	0.000
318	A	313	LEU	-1	-0.877	-0.899	21.155	-26.368	-26.368	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:HIS)