FMO DATABASE

FMODB ID: KV4J3

Calculation Name: 4TVV-D-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | 2-amino-2-hydroxymethyl-propane-1,3-diol | chloride ion

Ligand 3-letter code: PO4 | TRS | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4TVV

Chain ID: D

ChEMBL ID:

UniProt ID: Q5ZRR1

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4325124.548263
FMO2-HF: Nuclear repulsion	4209817.07726
FMO2-HF: Total energy	-115307.471004
FMO2-MP2: Total energy	-115645.217973

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:27:ILE)

Summations of interaction energy for fragment #1(A:27:ILE)

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.
11.295	17.983	2.284	-3.824	-5.147	-0.042

Interaction energy analysis for fragmet #1(A:27:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.923

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	29	CYS	0	-0.002	0.014	2.560	-4.223	-1.463	1.024	-1.647	-2.137	-0.015
4	A	30	ASP	-1	-0.707	-0.832	5.311	-36.285	-36.096	-0.001	-0.006	-0.182	0.000
9	A	35	ASN	0	-0.084	-0.051	2.653	-21.555	-17.851	1.262	-2.170	-2.796	-0.027
10	A	36	PRO	0	0.053	0.036	5.228	1.694	1.729	-0.001	-0.001	-0.032	0.000
5	A	31	SER	0	-0.073	-0.037	6.977	4.506	4.506	0.000	0.000	0.000	0.000
6	A	32	THR	0	-0.007	-0.016	7.318	2.514	2.514	0.000	0.000	0.000	0.000
7	A	33	ILE	0	-0.001	-0.022	9.763	-0.271	-0.271	0.000	0.000	0.000	0.000
8	A	34	GLU	-1	-0.873	-0.934	5.480	-26.950	-26.950	0.000	0.000	0.000	0.000
11	A	37	CYS	0	-0.056	-0.034	7.774	-2.969	-2.969	0.000	0.000	0.000	0.000
12	A	38	ILE	0	0.011	0.018	9.017	2.715	2.715	0.000	0.000	0.000	0.000
13	A	39	VAL	0	-0.032	-0.013	11.414	0.151	0.151	0.000	0.000	0.000	0.000
14	A	40	GLN	0	0.002	-0.004	14.909	0.097	0.097	0.000	0.000	0.000	0.000
15	A	41	ASP	-1	-0.792	-0.856	17.809	-15.706	-15.706	0.000	0.000	0.000	0.000
16	A	42	SER	0	0.016	0.020	21.211	0.657	0.657	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.978	0.994	22.372	12.065	12.065	0.000	0.000	0.000	0.000
18	A	44	THR	0	-0.060	-0.042	23.426	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	45	GLN	0	0.081	0.042	25.263	-0.356	-0.356	0.000	0.000	0.000	0.000
20	A	46	PHE	0	0.019	-0.005	26.471	0.297	0.297	0.000	0.000	0.000	0.000
21	A	47	SER	0	-0.026	-0.007	27.511	0.168	0.168	0.000	0.000	0.000	0.000
22	A	48	PRO	0	0.046	0.038	29.452	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	49	VAL	0	0.004	0.019	30.667	-0.348	-0.348	0.000	0.000	0.000	0.000
24	A	50	ILE	0	-0.069	-0.042	28.886	0.285	0.285	0.000	0.000	0.000	0.000
25	A	51	ARG	1	0.862	0.929	28.261	10.871	10.871	0.000	0.000	0.000	0.000
26	A	52	TYR	0	-0.038	-0.049	34.115	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	53	ARG	1	0.806	0.919	33.378	9.305	9.305	0.000	0.000	0.000	0.000
28	A	54	GLU	-1	-0.777	-0.885	39.086	-7.663	-7.663	0.000	0.000	0.000	0.000
29	A	55	VAL	0	0.037	0.018	40.807	0.141	0.141	0.000	0.000	0.000	0.000
30	A	56	ALA	0	0.005	0.002	43.273	0.126	0.126	0.000	0.000	0.000	0.000
31	A	57	SER	0	0.013	-0.006	44.473	0.149	0.149	0.000	0.000	0.000	0.000
32	A	58	ILE	0	-0.039	-0.014	43.343	0.066	0.066	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.019	-0.014	47.223	0.101	0.101	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.927	-0.949	49.507	-6.320	-6.320	0.000	0.000	0.000	0.000
35	A	61	VAL	0	-0.093	-0.046	46.405	0.014	0.014	0.000	0.000	0.000	0.000
36	A	62	TYR	0	-0.091	-0.066	47.959	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.019	0.006	50.143	0.099	0.099	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.001	0.011	52.055	0.119	0.119	0.000	0.000	0.000	0.000
39	A	65	ASN	0	-0.002	-0.007	52.673	0.046	0.046	0.000	0.000	0.000	0.000
40	A	66	ILE	0	0.029	0.027	50.880	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	67	THR	0	-0.007	-0.019	52.223	0.009	0.009	0.000	0.000	0.000	0.000
42	A	68	GLY	0	0.029	0.012	51.437	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	69	ILE	0	0.001	0.013	46.760	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	70	ASN	0	0.009	-0.021	48.609	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	71	LYS	1	0.857	0.939	47.575	6.739	6.739	0.000	0.000	0.000	0.000
46	A	72	PHE	0	-0.051	-0.030	44.269	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	73	HIS	0	-0.007	0.011	44.685	0.070	0.070	0.000	0.000	0.000	0.000
48	A	74	LEU	0	0.007	0.011	39.036	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.046	0.012	37.494	0.157	0.157	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.039	0.010	35.065	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	77	SER	0	-0.054	-0.041	30.868	0.243	0.243	0.000	0.000	0.000	0.000
52	A	78	GLU	-1	-0.797	-0.898	27.780	-10.621	-10.621	0.000	0.000	0.000	0.000
53	A	79	GLN	0	-0.032	-0.006	23.101	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.026	0.034	26.384	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	81	SER	0	-0.021	-0.014	26.030	-0.457	-0.457	0.000	0.000	0.000	0.000
56	A	82	GLU	-1	-0.825	-0.915	26.675	-11.343	-11.343	0.000	0.000	0.000	0.000
57	A	83	LYS	1	0.943	0.975	28.268	9.687	9.687	0.000	0.000	0.000	0.000
58	A	84	GLY	0	0.000	-0.006	30.190	0.355	0.355	0.000	0.000	0.000	0.000
59	A	85	TRP	0	0.038	-0.004	27.390	0.400	0.400	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.868	-0.903	32.326	-8.554	-8.554	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.005	0.006	34.791	0.235	0.235	0.000	0.000	0.000	0.000
62	A	88	ILE	0	-0.021	0.006	32.397	0.208	0.208	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.021	0.014	36.375	0.222	0.222	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.914	-0.970	38.195	-7.811	-7.811	0.000	0.000	0.000	0.000
65	A	91	SER	0	-0.084	-0.054	39.241	0.284	0.284	0.000	0.000	0.000	0.000
66	A	92	ILE	0	0.034	0.015	37.787	0.167	0.167	0.000	0.000	0.000	0.000
67	A	93	SER	0	-0.008	0.005	41.848	0.245	0.245	0.000	0.000	0.000	0.000
68	A	94	ARG	1	0.894	0.935	41.048	7.767	7.767	0.000	0.000	0.000	0.000
69	A	95	LYS	1	0.895	0.973	44.722	7.051	7.051	0.000	0.000	0.000	0.000
70	A	96	MET	0	-0.013	0.030	43.414	0.099	0.099	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.002	0.004	47.760	0.167	0.167	0.000	0.000	0.000	0.000
72	A	98	ALA	0	-0.032	-0.021	49.787	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	99	GLU	-1	-0.952	-0.968	51.140	-5.979	-5.979	0.000	0.000	0.000	0.000
74	A	100	THR	0	-0.035	-0.029	46.258	-0.109	-0.109	0.000	0.000	0.000	0.000
75	A	101	LYS	1	0.867	0.926	45.499	6.494	6.494	0.000	0.000	0.000	0.000
76	A	102	LYS	1	0.869	0.933	40.680	7.677	7.677	0.000	0.000	0.000	0.000
77	A	103	VAL	0	0.013	0.011	37.478	0.027	0.027	0.000	0.000	0.000	0.000
78	A	104	ILE	0	-0.022	-0.003	35.643	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	105	VAL	0	-0.041	-0.024	30.795	0.007	0.007	0.000	0.000	0.000	0.000
80	A	106	LEU	0	0.018	0.006	32.594	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	107	ASP	-1	-0.781	-0.869	25.761	-12.686	-12.686	0.000	0.000	0.000	0.000
82	A	108	LEU	0	-0.011	-0.008	28.404	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	109	ARG	1	0.754	0.834	20.152	14.276	14.276	0.000	0.000	0.000	0.000
84	A	110	GLN	0	0.095	0.083	21.639	-0.675	-0.675	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.701	-0.801	17.972	-14.867	-14.867	0.000	0.000	0.000	0.000
86	A	112	SER	0	0.043	0.010	15.613	0.879	0.879	0.000	0.000	0.000	0.000
87	A	113	HIS	1	0.777	0.879	16.980	13.059	13.059	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.040	0.017	18.950	0.300	0.300	0.000	0.000	0.000	0.000
89	A	115	TYR	0	-0.040	-0.024	19.973	0.093	0.093	0.000	0.000	0.000	0.000
90	A	116	LEU	0	0.024	0.007	14.954	-0.356	-0.356	0.000	0.000	0.000	0.000
91	A	117	ASN	0	-0.003	-0.021	19.012	0.361	0.361	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.084	0.045	21.835	0.286	0.286	0.000	0.000	0.000	0.000
93	A	119	ARG	1	0.801	0.906	20.364	14.473	14.473	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.063	0.035	20.882	-0.558	-0.558	0.000	0.000	0.000	0.000
95	A	121	ILE	0	-0.064	-0.038	15.049	-0.435	-0.435	0.000	0.000	0.000	0.000
96	A	122	THR	0	0.014	-0.015	16.620	0.973	0.973	0.000	0.000	0.000	0.000
97	A	123	LEU	0	-0.017	0.007	9.805	-0.938	-0.938	0.000	0.000	0.000	0.000
98	A	124	VAL	0	-0.051	-0.034	12.865	1.283	1.283	0.000	0.000	0.000	0.000
99	A	125	SER	0	0.065	0.040	11.889	-1.797	-1.797	0.000	0.000	0.000	0.000
100	A	126	ALA	0	0.042	0.003	13.070	1.384	1.384	0.000	0.000	0.000	0.000
101	A	127	TYR	0	-0.087	-0.080	15.390	0.192	0.192	0.000	0.000	0.000	0.000
102	A	128	ASN	0	-0.131	-0.086	17.085	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	129	TRP	0	0.008	-0.012	17.016	0.720	0.720	0.000	0.000	0.000	0.000
104	A	130	ILE	0	-0.007	0.010	11.715	0.156	0.156	0.000	0.000	0.000	0.000
105	A	131	ASN	0	-0.017	-0.036	15.382	-1.374	-1.374	0.000	0.000	0.000	0.000
106	A	132	LEU	0	0.021	0.020	18.281	0.818	0.818	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.002	0.005	19.208	-0.417	-0.417	0.000	0.000	0.000	0.000
108	A	134	LYS	1	0.786	0.906	14.511	19.307	19.307	0.000	0.000	0.000	0.000
109	A	135	SER	0	0.068	0.034	21.085	0.366	0.366	0.000	0.000	0.000	0.000
110	A	136	ASN	0	0.035	0.006	23.051	-0.893	-0.893	0.000	0.000	0.000	0.000
111	A	137	SER	0	0.026	0.014	24.486	-0.282	-0.282	0.000	0.000	0.000	0.000
112	A	138	GLN	0	-0.031	-0.019	17.753	0.350	0.350	0.000	0.000	0.000	0.000
113	A	139	SER	0	0.005	-0.011	19.644	-0.965	-0.965	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.033	-0.021	19.940	-0.506	-0.506	0.000	0.000	0.000	0.000
115	A	141	LEU	0	-0.020	-0.005	19.227	-0.406	-0.406	0.000	0.000	0.000	0.000
116	A	142	ASP	-1	-0.766	-0.872	15.703	-19.321	-19.321	0.000	0.000	0.000	0.000
117	A	143	GLN	0	-0.018	-0.002	15.463	-1.446	-1.446	0.000	0.000	0.000	0.000
118	A	144	GLU	-1	-0.826	-0.922	16.843	-15.772	-15.772	0.000	0.000	0.000	0.000
119	A	145	ASN	0	0.013	0.012	14.898	0.160	0.160	0.000	0.000	0.000	0.000
120	A	146	TRP	0	-0.001	0.007	10.677	-0.526	-0.526	0.000	0.000	0.000	0.000
121	A	147	LEU	0	-0.043	-0.026	13.294	-0.888	-0.888	0.000	0.000	0.000	0.000
122	A	148	ALA	0	-0.007	-0.010	15.988	0.145	0.145	0.000	0.000	0.000	0.000
123	A	149	GLY	0	0.041	0.020	12.156	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	150	LEU	0	-0.080	-0.045	10.777	-0.921	-0.921	0.000	0.000	0.000	0.000
125	A	151	ARG	1	0.879	0.928	13.353	15.948	15.948	0.000	0.000	0.000	0.000
126	A	152	SER	0	-0.057	-0.015	13.828	0.559	0.559	0.000	0.000	0.000	0.000
127	A	153	ARG	1	0.929	0.983	9.015	29.297	29.297	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.998	0.987	14.643	16.454	16.454	0.000	0.000	0.000	0.000
129	A	155	ILE	0	0.007	0.001	11.753	0.939	0.939	0.000	0.000	0.000	0.000
130	A	156	VAL	0	0.002	0.016	10.418	-1.723	-1.723	0.000	0.000	0.000	0.000
131	A	157	ASN	0	0.028	0.005	7.236	4.387	4.387	0.000	0.000	0.000	0.000
132	A	158	GLY	0	0.056	0.034	8.067	-2.482	-2.482	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.031	-0.012	9.027	0.346	0.346	0.000	0.000	0.000	0.000
134	A	160	LEU	0	0.020	0.018	10.653	1.473	1.473	0.000	0.000	0.000	0.000
135	A	161	THR	0	-0.039	-0.036	14.177	1.247	1.247	0.000	0.000	0.000	0.000
136	A	162	VAL	0	0.064	0.017	16.891	-0.574	-0.574	0.000	0.000	0.000	0.000
137	A	163	PRO	0	0.013	-0.004	18.307	-0.260	-0.260	0.000	0.000	0.000	0.000
138	A	164	GLN	0	0.059	0.053	14.777	0.073	0.073	0.000	0.000	0.000	0.000
139	A	165	TYR	0	0.036	0.014	12.535	-1.027	-1.027	0.000	0.000	0.000	0.000
140	A	166	VAL	0	-0.010	-0.002	14.731	-0.237	-0.237	0.000	0.000	0.000	0.000
141	A	167	ALA	0	-0.026	-0.020	17.072	0.176	0.176	0.000	0.000	0.000	0.000
142	A	168	LYS	1	0.926	0.974	12.321	17.631	17.631	0.000	0.000	0.000	0.000
143	A	169	GLN	0	0.021	0.016	11.777	-1.271	-1.271	0.000	0.000	0.000	0.000
144	A	170	TYR	0	0.027	-0.013	7.689	0.051	0.051	0.000	0.000	0.000	0.000
145	A	171	SER	0	-0.011	-0.008	8.380	-1.832	-1.832	0.000	0.000	0.000	0.000
146	A	172	GLN	0	-0.026	-0.011	9.338	1.616	1.616	0.000	0.000	0.000	0.000
147	A	173	GLY	0	-0.018	0.005	11.363	1.712	1.712	0.000	0.000	0.000	0.000
148	A	174	LYS	1	0.856	0.922	11.795	17.473	17.473	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.021	-0.011	11.220	-1.682	-1.682	0.000	0.000	0.000	0.000
150	A	176	MET	0	-0.098	-0.044	13.027	1.793	1.793	0.000	0.000	0.000	0.000
151	A	177	VAL	0	0.055	0.036	14.870	-1.032	-1.032	0.000	0.000	0.000	0.000
152	A	178	VAL	0	-0.040	-0.007	15.336	0.528	0.528	0.000	0.000	0.000	0.000
153	A	179	SER	0	-0.033	-0.005	18.057	0.680	0.680	0.000	0.000	0.000	0.000
154	A	180	THR	0	0.008	-0.014	21.282	0.220	0.220	0.000	0.000	0.000	0.000
155	A	181	VAL	0	0.046	0.025	16.559	-0.481	-0.481	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.816	0.940	19.727	12.779	12.779	0.000	0.000	0.000	0.000
157	A	183	ASN	0	0.089	0.053	20.942	-0.525	-0.525	0.000	0.000	0.000	0.000
158	A	184	GLU	-1	-0.751	-0.871	22.684	-11.755	-11.755	0.000	0.000	0.000	0.000
159	A	185	GLU	-1	-0.791	-0.903	25.370	-12.198	-12.198	0.000	0.000	0.000	0.000
160	A	186	TYR	0	0.006	0.001	26.347	0.475	0.475	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.093	-0.080	24.568	0.093	0.093	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.036	0.025	29.419	0.308	0.308	0.000	0.000	0.000	0.000
163	A	189	TYR	0	0.032	0.012	30.441	0.329	0.329	0.000	0.000	0.000	0.000
164	A	190	LYS	1	0.863	0.935	31.284	9.897	9.897	0.000	0.000	0.000	0.000
165	A	191	LYS	1	0.801	0.892	32.962	9.540	9.540	0.000	0.000	0.000	0.000
166	A	192	GLY	0	0.000	0.016	36.200	0.233	0.233	0.000	0.000	0.000	0.000
167	A	193	PHE	0	-0.036	-0.017	35.231	0.145	0.145	0.000	0.000	0.000	0.000
168	A	194	ASP	-1	-0.789	-0.894	35.459	-8.507	-8.507	0.000	0.000	0.000	0.000
169	A	195	TYR	0	-0.087	-0.074	26.359	-0.154	-0.154	0.000	0.000	0.000	0.000
170	A	196	TYR	0	0.029	0.009	32.166	0.056	0.056	0.000	0.000	0.000	0.000
171	A	197	ARG	1	0.796	0.905	21.422	13.467	13.467	0.000	0.000	0.000	0.000
172	A	198	ILE	0	0.031	0.016	29.180	0.193	0.193	0.000	0.000	0.000	0.000
173	A	199	PHE	0	-0.023	-0.017	24.241	-0.454	-0.454	0.000	0.000	0.000	0.000
174	A	200	ILE	0	0.011	0.003	26.315	-0.139	-0.139	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.013	-0.034	22.855	-0.307	-0.307	0.000	0.000	0.000	0.000
176	A	202	ASP	-1	-0.801	-0.903	22.030	-12.953	-12.953	0.000	0.000	0.000	0.000
177	A	203	HIS	0	-0.032	-0.012	22.197	0.481	0.481	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.906	0.976	22.626	13.167	13.167	0.000	0.000	0.000	0.000
179	A	205	ALA	0	0.043	0.024	27.950	0.119	0.119	0.000	0.000	0.000	0.000
180	A	206	PRO	0	-0.058	-0.021	29.505	-0.430	-0.430	0.000	0.000	0.000	0.000
181	A	207	LEU	0	0.039	0.018	26.709	0.085	0.085	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.768	-0.874	31.209	-8.881	-8.881	0.000	0.000	0.000	0.000
183	A	209	SER	0	0.019	-0.013	30.728	0.158	0.158	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.844	-0.894	29.337	-10.560	-10.560	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.035	-0.006	32.748	0.109	0.109	0.000	0.000	0.000	0.000
186	A	212	ASP	-1	-0.740	-0.855	36.059	-7.994	-7.994	0.000	0.000	0.000	0.000
187	A	213	ALA	0	-0.027	-0.011	34.159	0.176	0.176	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.025	-0.016	35.359	0.085	0.085	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.037	0.014	37.036	0.179	0.179	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.004	-0.002	39.188	0.216	0.216	0.000	0.000	0.000	0.000
191	A	217	LEU	0	-0.048	-0.026	35.861	0.160	0.160	0.000	0.000	0.000	0.000
192	A	218	ILE	0	-0.040	-0.021	39.674	0.131	0.131	0.000	0.000	0.000	0.000
193	A	219	LYS	1	0.958	0.991	42.248	6.967	6.967	0.000	0.000	0.000	0.000
194	A	220	ASN	0	-0.063	-0.024	41.832	0.261	0.261	0.000	0.000	0.000	0.000
195	A	221	ASN	0	-0.041	-0.027	40.618	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	222	PRO	0	0.049	0.031	44.709	0.079	0.079	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.789	-0.865	46.214	-6.662	-6.662	0.000	0.000	0.000	0.000
198	A	224	ASP	-1	-0.861	-0.928	47.287	-6.612	-6.612	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.057	-0.041	41.665	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	226	TRP	0	0.018	-0.014	39.696	0.083	0.083	0.000	0.000	0.000	0.000
201	A	227	TYR	0	0.007	0.000	37.657	-0.157	-0.157	0.000	0.000	0.000	0.000
202	A	228	HIS	0	-0.002	0.020	32.755	0.321	0.321	0.000	0.000	0.000	0.000
203	A	229	VAL	0	-0.003	-0.003	32.953	-0.323	-0.323	0.000	0.000	0.000	0.000
204	A	230	HIS	1	0.767	0.874	26.183	11.563	11.563	0.000	0.000	0.000	0.000
205	A	231	CYS	-1	-0.798	-0.768	26.991	-11.343	-11.343	0.000	0.000	0.000	0.000
206	A	232	ARG	1	0.858	0.928	17.969	16.246	16.246	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.016	-0.005	24.681	0.006	0.006	0.000	0.000	0.000	0.000
208	A	234	GLY	0	0.068	0.012	26.801	0.301	0.301	0.000	0.000	0.000	0.000
209	A	235	LYS	1	0.840	0.905	28.093	11.274	11.274	0.000	0.000	0.000	0.000
210	A	236	GLY	0	0.059	0.037	29.654	0.268	0.268	0.000	0.000	0.000	0.000
211	A	237	ARG	1	0.790	0.889	23.058	13.194	13.194	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.034	-0.081	30.386	0.245	0.245	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.002	-0.018	32.544	0.285	0.285	0.000	0.000	0.000	0.000
214	A	240	THR	0	0.009	-0.006	33.177	0.278	0.278	0.000	0.000	0.000	0.000
215	A	241	VAL	0	0.044	0.014	33.285	0.216	0.216	0.000	0.000	0.000	0.000
216	A	242	PHE	0	-0.008	-0.005	35.917	0.173	0.173	0.000	0.000	0.000	0.000
217	A	243	ALA	0	0.020	0.014	38.460	0.240	0.240	0.000	0.000	0.000	0.000
218	A	244	MET	0	-0.033	0.001	36.487	0.067	0.067	0.000	0.000	0.000	0.000
219	A	245	PHE	0	0.027	-0.004	37.726	0.159	0.159	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.747	-0.832	41.756	-6.813	-6.813	0.000	0.000	0.000	0.000
221	A	247	MET	0	-0.036	-0.006	41.799	0.154	0.154	0.000	0.000	0.000	0.000
222	A	248	LEU	0	0.004	-0.006	41.410	0.149	0.149	0.000	0.000	0.000	0.000
223	A	249	LYS	1	0.799	0.907	45.465	6.918	6.918	0.000	0.000	0.000	0.000
224	A	250	ASN	0	0.005	-0.006	47.843	0.259	0.259	0.000	0.000	0.000	0.000
225	A	251	ALA	0	0.045	0.027	47.412	0.093	0.093	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.824	-0.899	49.467	-5.938	-5.938	0.000	0.000	0.000	0.000
227	A	253	LYS	1	0.788	0.885	52.646	5.887	5.887	0.000	0.000	0.000	0.000
228	A	254	VAL	0	-0.047	-0.009	49.470	0.068	0.068	0.000	0.000	0.000	0.000
229	A	255	SER	0	0.009	-0.002	50.275	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	256	PHE	0	0.072	0.028	41.680	-0.135	-0.135	0.000	0.000	0.000	0.000
231	A	257	GLU	-1	-0.840	-0.918	45.628	-6.720	-6.720	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.791	-0.867	46.529	-6.373	-6.373	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.011	0.004	43.404	-0.092	-0.092	0.000	0.000	0.000	0.000
234	A	260	ILE	0	-0.013	-0.018	40.177	-0.198	-0.198	0.000	0.000	0.000	0.000
235	A	261	ALA	0	-0.024	-0.013	42.431	-0.169	-0.169	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.763	0.845	44.780	6.603	6.603	0.000	0.000	0.000	0.000
237	A	263	GLN	0	-0.016	-0.024	40.478	-0.220	-0.220	0.000	0.000	0.000	0.000
238	A	264	ALA	0	-0.072	-0.026	40.249	-0.169	-0.169	0.000	0.000	0.000	0.000
239	A	265	SER	0	-0.033	-0.031	41.291	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	266	ILE	0	0.049	0.034	40.865	0.070	0.070	0.000	0.000	0.000	0.000
241	A	267	PRO	0	0.010	0.021	38.723	-0.215	-0.215	0.000	0.000	0.000	0.000
242	A	268	PRO	0	-0.101	-0.065	33.805	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	269	PHE	0	0.021	-0.003	36.404	-0.200	-0.200	0.000	0.000	0.000	0.000
244	A	270	TYR	0	-0.031	-0.011	31.088	-0.142	-0.142	0.000	0.000	0.000	0.000
245	A	271	ASN	0	0.091	0.034	36.444	0.048	0.048	0.000	0.000	0.000	0.000
246	A	272	LEU	0	-0.035	-0.021	34.941	-0.237	-0.237	0.000	0.000	0.000	0.000
247	A	273	MET	0	0.032	0.028	36.915	-0.141	-0.141	0.000	0.000	0.000	0.000
248	A	274	VAL	0	-0.059	-0.018	35.043	0.013	0.013	0.000	0.000	0.000	0.000
249	A	275	THR	0	0.019	0.012	33.809	-0.254	-0.254	0.000	0.000	0.000	0.000
250	A	276	ASN	0	0.033	0.031	32.508	-0.493	-0.493	0.000	0.000	0.000	0.000
251	A	277	ARG	1	0.831	0.911	30.076	9.791	9.791	0.000	0.000	0.000	0.000
252	A	278	GLU	-1	-0.790	-0.894	27.608	-10.586	-10.586	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.032	-0.001	22.875	-0.277	-0.277	0.000	0.000	0.000	0.000
254	A	280	PRO	0	0.067	0.031	26.148	0.088	0.088	0.000	0.000	0.000	0.000
255	A	281	GLU	-1	-0.811	-0.884	22.182	-12.766	-12.766	0.000	0.000	0.000	0.000
256	A	282	LEU	0	-0.059	-0.031	23.020	-0.144	-0.144	0.000	0.000	0.000	0.000
257	A	283	THR	0	0.005	-0.001	26.629	0.129	0.129	0.000	0.000	0.000	0.000
258	A	284	PRO	0	0.062	0.025	28.440	0.205	0.205	0.000	0.000	0.000	0.000
259	A	285	TYR	0	-0.035	-0.019	24.601	0.078	0.078	0.000	0.000	0.000	0.000
260	A	286	TYR	0	-0.050	-0.035	26.720	0.162	0.162	0.000	0.000	0.000	0.000
261	A	287	GLU	-1	-0.879	-0.949	31.829	-8.721	-8.721	0.000	0.000	0.000	0.000
262	A	288	GLN	0	-0.039	-0.019	29.470	0.102	0.102	0.000	0.000	0.000	0.000
263	A	289	ARG	1	0.898	0.956	30.773	9.975	9.975	0.000	0.000	0.000	0.000
264	A	290	LEU	0	-0.009	0.004	33.853	0.174	0.174	0.000	0.000	0.000	0.000
265	A	291	GLN	0	0.037	0.008	37.020	0.319	0.319	0.000	0.000	0.000	0.000
266	A	292	PHE	0	0.009	0.014	35.617	0.139	0.139	0.000	0.000	0.000	0.000
267	A	293	LEU	0	-0.007	-0.013	36.726	0.167	0.167	0.000	0.000	0.000	0.000
268	A	294	ILE	0	-0.006	0.005	39.412	0.183	0.183	0.000	0.000	0.000	0.000
269	A	295	HIS	0	-0.015	-0.020	40.809	0.272	0.272	0.000	0.000	0.000	0.000
270	A	296	PHE	0	-0.012	-0.007	39.788	0.114	0.114	0.000	0.000	0.000	0.000
271	A	297	TYR	0	0.045	-0.011	41.937	0.119	0.119	0.000	0.000	0.000	0.000
272	A	298	GLU	-1	-0.806	-0.854	44.852	-6.200	-6.200	0.000	0.000	0.000	0.000
273	A	299	PHE	0	0.026	0.025	42.805	0.088	0.088	0.000	0.000	0.000	0.000
274	A	300	ALA	0	-0.007	0.008	44.682	0.106	0.106	0.000	0.000	0.000	0.000
275	A	301	ARG	1	0.847	0.885	46.563	6.315	6.315	0.000	0.000	0.000	0.000
276	A	302	GLN	0	-0.033	-0.034	49.318	0.203	0.203	0.000	0.000	0.000	0.000
277	A	303	SER	0	-0.014	-0.015	47.311	0.078	0.078	0.000	0.000	0.000	0.000
278	A	304	LEU	0	-0.107	-0.043	49.315	0.107	0.107	0.000	0.000	0.000	0.000
279	A	305	MET	0	-0.110	-0.042	52.056	0.180	0.180	0.000	0.000	0.000	0.000
280	A	306	GLY	0	-0.003	0.005	53.488	0.120	0.120	0.000	0.000	0.000	0.000
281	A	307	TYR	0	-0.070	-0.037	45.427	0.115	0.115	0.000	0.000	0.000	0.000
282	A	308	SER	0	-0.025	-0.031	49.877	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	309	GLY	0	-0.007	0.020	47.185	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	310	THR	0	-0.095	-0.079	41.417	-0.109	-0.109	0.000	0.000	0.000	0.000
285	A	311	TRP	0	-0.045	-0.052	36.986	0.184	0.184	0.000	0.000	0.000	0.000
286	A	312	SER	0	-0.041	-0.064	37.943	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	313	GLU	-1	-0.948	-0.941	39.979	-7.030	-7.030	0.000	0.000	0.000	0.000
288	A	314	TRP	-1	-0.951	-0.957	43.037	-6.923	-6.923	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ILE)