FMO DATABASE

FMODB ID: 3G4LL

Calculation Name: 6P0X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol | n-dimethyl-lysine | acrylic acid

Ligand 3-letter code: BTB | MLY | AKR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6P0X

Chain ID: A

ChEMBL ID:

UniProt ID: H9L477

Base Structure: X-ray

Registration Date: 2025-10-06

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4690263.04871
FMO2-HF: Nuclear repulsion	4566589.444707
FMO2-HF: Total energy	-123673.604002
FMO2-MP2: Total energy	-124037.539225

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:34:GLY)

Summations of interaction energy for fragment #1(A:34:GLY)

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.
-170.854	-167.579	0.059	-1.828	-1.507	-0.015

Interaction energy analysis for fragmet #1(A:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.914

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	36	ALA	0	-0.003	0.013	3.246	6.645	8.277	0.023	-0.724	-0.932	-0.004
4	A	37	SER	0	-0.037	-0.024	3.069	-17.506	-15.863	0.036	-1.104	-0.575	-0.011
5	A	38	ILE	0	0.004	0.008	5.910	3.756	3.756	0.000	0.000	0.000	0.000
6	A	39	THR	0	-0.018	-0.013	6.745	-2.951	-2.951	0.000	0.000	0.000	0.000
7	A	40	LEU	0	-0.001	0.005	8.892	1.829	1.829	0.000	0.000	0.000	0.000
8	A	41	PRO	0	-0.006	-0.013	12.626	-0.196	-0.196	0.000	0.000	0.000	0.000
9	A	42	LEU	0	0.038	0.026	14.279	0.998	0.998	0.000	0.000	0.000	0.000
10	A	43	PRO	0	-0.013	-0.002	17.054	-0.227	-0.227	0.000	0.000	0.000	0.000
11	A	44	ILE	0	-0.026	-0.024	17.071	0.845	0.845	0.000	0.000	0.000	0.000
12	A	45	SER	0	0.011	-0.028	20.651	-0.270	-0.270	0.000	0.000	0.000	0.000
13	A	46	ALA	0	-0.012	-0.009	19.960	0.222	0.222	0.000	0.000	0.000	0.000
14	A	47	GLU	-1	-0.932	-0.948	21.951	-11.499	-11.499	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.812	0.905	24.920	10.516	10.516	0.000	0.000	0.000	0.000
16	A	49	GLY	0	0.002	0.008	24.498	0.124	0.124	0.000	0.000	0.000	0.000
17	A	50	PHE	0	-0.030	-0.028	20.211	-0.757	-0.757	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.031	0.027	20.649	0.403	0.403	0.000	0.000	0.000	0.000
19	A	52	PRO	0	-0.047	-0.019	18.574	-0.639	-0.639	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.015	0.002	13.488	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.023	-0.012	13.554	-1.123	-1.123	0.000	0.000	0.000	0.000
22	A	55	ALA	0	-0.010	-0.017	10.369	0.678	0.678	0.000	0.000	0.000	0.000
23	A	56	LEU	0	0.003	0.012	11.494	-0.816	-0.816	0.000	0.000	0.000	0.000
24	A	57	HIS	0	0.022	0.012	6.662	-5.083	-5.083	0.000	0.000	0.000	0.000
25	A	58	TYR	0	0.043	0.025	8.366	1.822	1.822	0.000	0.000	0.000	0.000
26	A	59	SER	0	0.008	-0.014	7.302	-5.464	-5.464	0.000	0.000	0.000	0.000
27	A	60	SER	0	0.026	0.014	8.774	1.937	1.937	0.000	0.000	0.000	0.000
28	A	61	GLY	0	-0.012	0.000	10.575	2.275	2.275	0.000	0.000	0.000	0.000
29	A	62	GLY	0	-0.047	-0.016	11.564	0.454	0.454	0.000	0.000	0.000	0.000
30	A	63	GLY	0	0.033	0.007	12.021	1.461	1.461	0.000	0.000	0.000	0.000
31	A	64	ASN	0	0.009	-0.010	15.441	-0.851	-0.851	0.000	0.000	0.000	0.000
32	A	65	GLY	0	0.051	0.027	17.004	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	66	PRO	0	-0.003	-0.002	17.124	0.572	0.572	0.000	0.000	0.000	0.000
34	A	67	PHE	0	0.007	0.009	15.943	0.476	0.476	0.000	0.000	0.000	0.000
35	A	68	GLY	0	0.057	0.036	17.579	-0.275	-0.275	0.000	0.000	0.000	0.000
36	A	69	VAL	0	-0.009	-0.006	16.528	-0.693	-0.693	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.003	0.018	12.967	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	71	TRP	0	-0.014	-0.014	11.260	-3.702	-3.702	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.048	-0.015	9.989	0.722	0.722	0.000	0.000	0.000	0.000
40	A	73	CYS	0	0.044	0.008	11.469	-1.570	-1.570	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.039	-0.005	12.305	1.717	1.717	0.000	0.000	0.000	0.000
42	A	75	THR	0	0.007	-0.007	13.158	-1.101	-1.101	0.000	0.000	0.000	0.000
43	A	76	MET	0	0.029	0.024	14.142	-0.439	-0.439	0.000	0.000	0.000	0.000
44	A	77	SER	0	-0.030	-0.025	15.082	1.286	1.286	0.000	0.000	0.000	0.000
45	A	78	ILE	0	0.015	0.028	16.472	-0.588	-0.588	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.011	0.008	17.860	0.461	0.461	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.874	0.923	19.617	11.461	11.461	0.000	0.000	0.000	0.000
48	A	81	ARG	1	0.828	0.901	19.112	14.081	14.081	0.000	0.000	0.000	0.000
49	A	82	THR	0	0.052	0.021	19.570	0.360	0.360	0.000	0.000	0.000	0.000
50	A	83	SER	0	-0.026	-0.011	18.371	0.122	0.122	0.000	0.000	0.000	0.000
51	A	84	HIS	0	-0.085	-0.053	20.458	0.007	0.007	0.000	0.000	0.000	0.000
52	A	85	GLY	0	0.037	0.033	23.979	0.549	0.549	0.000	0.000	0.000	0.000
53	A	86	VAL	0	-0.013	-0.004	24.796	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	87	PRO	0	-0.014	0.006	24.402	0.318	0.318	0.000	0.000	0.000	0.000
55	A	88	GLN	0	-0.050	-0.045	27.034	0.518	0.518	0.000	0.000	0.000	0.000
56	A	89	TYR	0	-0.100	-0.067	26.626	0.234	0.234	0.000	0.000	0.000	0.000
57	A	90	ASN	0	0.004	0.021	30.540	0.208	0.208	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.883	-0.945	30.357	-9.341	-9.341	0.000	0.000	0.000	0.000
59	A	92	SER	0	-0.111	-0.067	30.544	-0.178	-0.178	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.752	-0.846	25.948	-11.219	-11.219	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.813	-0.889	22.541	-13.162	-13.162	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.015	-0.004	21.507	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	96	LEU	0	-0.068	-0.028	15.685	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.040	0.014	16.531	0.532	0.532	0.000	0.000	0.000	0.000
65	A	98	PRO	0	-0.036	-0.022	14.214	-0.521	-0.521	0.000	0.000	0.000	0.000
66	A	99	ASP	-1	-0.935	-0.954	9.614	-28.044	-28.044	0.000	0.000	0.000	0.000
67	A	100	GLY	0	-0.038	-0.014	10.410	-1.566	-1.566	0.000	0.000	0.000	0.000
68	A	101	GLU	-1	-0.780	-0.877	12.843	-18.751	-18.751	0.000	0.000	0.000	0.000
69	A	102	VAL	0	-0.001	-0.012	14.557	1.017	1.017	0.000	0.000	0.000	0.000
70	A	103	LEU	0	-0.020	-0.005	18.081	0.207	0.207	0.000	0.000	0.000	0.000
71	A	104	VAL	0	-0.060	-0.028	20.745	0.456	0.456	0.000	0.000	0.000	0.000
72	A	105	GLN	0	0.027	0.011	24.333	0.013	0.013	0.000	0.000	0.000	0.000
73	A	106	THR	0	-0.063	-0.045	26.508	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.017	-0.003	28.191	0.287	0.287	0.000	0.000	0.000	0.000
75	A	108	SER	0	0.012	0.014	31.363	0.071	0.071	0.000	0.000	0.000	0.000
76	A	109	THR	0	-0.034	-0.024	34.505	0.101	0.101	0.000	0.000	0.000	0.000
77	A	110	GLY	0	0.012	0.001	37.214	0.060	0.060	0.000	0.000	0.000	0.000
78	A	111	ASP	-1	-0.925	-0.964	37.826	-7.893	-7.893	0.000	0.000	0.000	0.000
79	A	112	ALA	0	-0.038	-0.024	33.769	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	113	PRO	0	-0.014	0.022	34.921	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	114	ASN	0	-0.043	-0.026	29.430	-0.164	-0.164	0.000	0.000	0.000	0.000
82	A	115	PRO	0	0.012	0.002	33.212	0.086	0.086	0.000	0.000	0.000	0.000
83	A	116	VAL	0	-0.016	-0.010	33.770	0.265	0.265	0.000	0.000	0.000	0.000
84	A	117	THR	0	0.000	-0.002	35.907	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	118	CYS	0	-0.049	-0.008	33.846	0.131	0.131	0.000	0.000	0.000	0.000
86	A	119	PHE	0	0.054	0.002	37.314	0.004	0.004	0.000	0.000	0.000	0.000
87	A	120	ALA	0	0.014	0.005	38.256	0.147	0.147	0.000	0.000	0.000	0.000
88	A	121	TYR	0	-0.006	-0.008	29.541	-0.260	-0.260	0.000	0.000	0.000	0.000
89	A	122	GLY	0	0.001	0.015	35.332	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	123	ASP	-1	-0.896	-0.946	36.392	-7.780	-7.780	0.000	0.000	0.000	0.000
91	A	124	VAL	0	-0.048	-0.018	36.265	0.209	0.209	0.000	0.000	0.000	0.000
92	A	125	SER	0	-0.018	-0.011	38.271	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	126	PHE	0	-0.023	-0.015	34.511	0.001	0.001	0.000	0.000	0.000	0.000
94	A	127	PRO	0	-0.020	-0.009	39.537	0.160	0.160	0.000	0.000	0.000	0.000
95	A	128	GLN	0	-0.022	-0.019	37.070	0.312	0.312	0.000	0.000	0.000	0.000
96	A	129	SER	0	-0.034	-0.028	39.465	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	130	TYR	0	0.016	0.013	34.004	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	131	THR	0	0.025	0.024	34.089	0.167	0.167	0.000	0.000	0.000	0.000
99	A	132	VAL	0	-0.015	0.002	30.449	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	133	THR	0	0.012	0.003	29.111	0.255	0.255	0.000	0.000	0.000	0.000
101	A	134	ARG	1	0.894	0.955	24.452	11.537	11.537	0.000	0.000	0.000	0.000
102	A	135	TYR	0	0.036	0.003	23.004	0.231	0.231	0.000	0.000	0.000	0.000
103	A	136	GLN	0	0.013	0.026	21.522	0.270	0.270	0.000	0.000	0.000	0.000
104	A	137	PRO	0	0.052	0.025	17.398	0.236	0.236	0.000	0.000	0.000	0.000
105	A	138	ARG	1	0.833	0.917	19.449	13.352	13.352	0.000	0.000	0.000	0.000
106	A	139	THR	0	-0.063	-0.040	16.761	0.739	0.739	0.000	0.000	0.000	0.000
107	A	140	GLU	-1	-0.886	-0.934	12.909	-20.936	-20.936	0.000	0.000	0.000	0.000
108	A	141	SER	0	-0.021	-0.010	15.293	0.680	0.680	0.000	0.000	0.000	0.000
109	A	142	SER	0	-0.006	-0.003	15.522	-0.747	-0.747	0.000	0.000	0.000	0.000
110	A	143	PHE	0	-0.032	-0.022	17.746	0.848	0.848	0.000	0.000	0.000	0.000
111	A	144	TYR	0	0.002	-0.024	16.520	0.477	0.477	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.802	0.884	21.224	11.150	11.150	0.000	0.000	0.000	0.000
113	A	146	LEU	0	0.033	0.030	19.513	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.804	-0.897	23.122	-10.275	-10.275	0.000	0.000	0.000	0.000
115	A	148	TYR	0	-0.041	-0.038	25.864	-0.138	-0.138	0.000	0.000	0.000	0.000
116	A	149	TRP	0	-0.018	-0.029	27.325	0.557	0.557	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.050	0.010	30.463	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	151	GLY	0	-0.017	-0.006	33.151	0.208	0.208	0.000	0.000	0.000	0.000
119	A	152	ASN	0	-0.039	-0.035	36.418	0.107	0.107	0.000	0.000	0.000	0.000
120	A	153	SER	0	-0.037	-0.010	39.657	0.214	0.214	0.000	0.000	0.000	0.000
121	A	154	ASN	0	-0.027	-0.030	37.354	0.038	0.038	0.000	0.000	0.000	0.000
122	A	155	GLY	0	0.023	0.028	36.649	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	156	ASP	-1	-0.900	-0.934	33.610	-9.140	-9.140	0.000	0.000	0.000	0.000
124	A	157	ASP	-1	-0.831	-0.905	28.861	-10.584	-10.584	0.000	0.000	0.000	0.000
125	A	158	PHE	0	-0.044	-0.023	27.015	-0.116	-0.116	0.000	0.000	0.000	0.000
126	A	159	TRP	0	0.028	0.012	23.100	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	160	LEU	0	-0.024	0.005	24.988	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.000	-0.008	17.869	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	162	HIS	0	0.014	0.017	22.544	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.736	-0.867	18.050	-16.402	-16.402	0.000	0.000	0.000	0.000
131	A	164	SER	0	0.018	0.003	16.691	0.576	0.576	0.000	0.000	0.000	0.000
132	A	165	ASN	0	-0.072	-0.029	15.959	0.220	0.220	0.000	0.000	0.000	0.000
133	A	166	GLY	0	-0.022	-0.004	20.193	0.557	0.557	0.000	0.000	0.000	0.000
134	A	167	ILE	0	-0.036	-0.022	19.204	0.589	0.589	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.004	0.015	22.128	-0.333	-0.333	0.000	0.000	0.000	0.000
136	A	169	HIS	1	0.788	0.850	18.995	15.518	15.518	0.000	0.000	0.000	0.000
137	A	170	LEU	0	0.031	0.031	23.115	0.167	0.167	0.000	0.000	0.000	0.000
138	A	171	LEU	0	-0.030	-0.024	19.019	-0.454	-0.454	0.000	0.000	0.000	0.000
139	A	172	GLY	0	0.049	0.028	23.296	0.323	0.323	0.000	0.000	0.000	0.000
140	A	173	LYS	1	0.879	0.958	25.454	10.079	10.079	0.000	0.000	0.000	0.000
141	A	174	THR	0	-0.053	-0.062	28.442	0.495	0.495	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.038	0.004	28.372	-0.348	-0.348	0.000	0.000	0.000	0.000
143	A	176	ALA	0	0.007	0.008	28.515	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	177	ALA	0	-0.013	-0.001	23.877	-0.363	-0.363	0.000	0.000	0.000	0.000
145	A	178	ARG	1	0.869	0.947	23.874	9.901	9.901	0.000	0.000	0.000	0.000
146	A	179	LEU	0	-0.019	0.011	20.794	0.329	0.329	0.000	0.000	0.000	0.000
147	A	180	SER	0	0.010	-0.017	24.519	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	181	ASP	-1	-0.830	-0.921	27.716	-9.549	-9.549	0.000	0.000	0.000	0.000
149	A	182	PRO	0	-0.059	-0.028	30.226	0.181	0.181	0.000	0.000	0.000	0.000
150	A	183	GLN	0	-0.051	-0.023	33.080	0.466	0.466	0.000	0.000	0.000	0.000
151	A	184	ALA	0	-0.039	-0.013	34.073	0.284	0.284	0.000	0.000	0.000	0.000
152	A	185	ALA	0	0.042	0.022	32.395	-0.264	-0.264	0.000	0.000	0.000	0.000
153	A	186	SER	0	0.024	0.022	31.473	-0.266	-0.266	0.000	0.000	0.000	0.000
154	A	187	HIS	1	0.845	0.924	30.043	9.330	9.330	0.000	0.000	0.000	0.000
155	A	188	THR	0	0.018	0.002	25.027	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	189	ALA	0	-0.002	0.007	22.999	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	190	GLN	0	0.021	0.005	18.114	-0.621	-0.621	0.000	0.000	0.000	0.000
158	A	191	TRP	0	-0.030	-0.006	21.340	0.284	0.284	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.032	0.006	18.619	-0.766	-0.766	0.000	0.000	0.000	0.000
160	A	193	VAL	0	-0.003	-0.005	17.997	0.771	0.771	0.000	0.000	0.000	0.000
161	A	194	GLU	-1	-0.767	-0.846	20.618	-11.326	-11.326	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.728	-0.856	23.997	-10.508	-10.508	0.000	0.000	0.000	0.000
163	A	196	SER	0	-0.045	-0.023	21.534	-0.811	-0.811	0.000	0.000	0.000	0.000
164	A	197	VAL	0	0.018	0.017	23.806	0.182	0.182	0.000	0.000	0.000	0.000
165	A	198	THR	0	-0.004	-0.022	23.506	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	199	PRO	0	0.014	-0.008	25.346	0.447	0.447	0.000	0.000	0.000	0.000
167	A	200	ALA	0	-0.021	0.004	28.093	0.412	0.412	0.000	0.000	0.000	0.000
168	A	201	GLY	0	0.024	0.017	29.469	0.334	0.334	0.000	0.000	0.000	0.000
169	A	202	GLU	-1	-0.798	-0.882	26.294	-11.926	-11.926	0.000	0.000	0.000	0.000
170	A	203	HIS	1	0.747	0.844	26.631	10.326	10.326	0.000	0.000	0.000	0.000
171	A	204	ILE	0	-0.001	-0.002	20.699	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	205	TYR	0	0.006	-0.005	24.642	0.136	0.136	0.000	0.000	0.000	0.000
173	A	206	TYR	0	-0.020	-0.011	18.690	-0.543	-0.543	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.013	-0.005	23.829	0.373	0.373	0.000	0.000	0.000	0.000
175	A	208	TYR	0	0.005	-0.021	20.083	-0.676	-0.676	0.000	0.000	0.000	0.000
176	A	209	LEU	0	-0.005	0.003	25.441	0.506	0.506	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.008	0.001	26.461	-0.439	-0.439	0.000	0.000	0.000	0.000
178	A	211	GLU	-1	-0.727	-0.821	27.097	-11.199	-11.199	0.000	0.000	0.000	0.000
179	A	212	ASN	0	-0.005	-0.015	28.965	0.198	0.198	0.000	0.000	0.000	0.000
180	A	213	GLY	0	0.021	-0.005	32.311	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	214	ASP	-1	-0.860	-0.912	33.539	-8.963	-8.963	0.000	0.000	0.000	0.000
182	A	215	ASN	0	-0.077	-0.060	33.730	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	216	VAL	0	-0.018	0.007	32.657	-0.141	-0.141	0.000	0.000	0.000	0.000
184	A	217	ASP	-1	-0.842	-0.908	35.444	-7.688	-7.688	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.003	-0.017	36.518	-0.173	-0.173	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.044	-0.028	38.902	0.230	0.230	0.000	0.000	0.000	0.000
187	A	220	GLY	0	0.007	-0.006	39.055	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	221	ASN	0	-0.008	-0.015	32.584	0.005	0.005	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.729	-0.820	32.589	-10.129	-10.129	0.000	0.000	0.000	0.000
190	A	223	ALA	0	0.025	0.033	36.079	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	224	GLY	0	-0.047	-0.029	38.002	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.811	0.900	30.897	9.753	9.753	0.000	0.000	0.000	0.000
193	A	226	ASP	-1	-0.810	-0.896	33.292	-9.132	-9.132	0.000	0.000	0.000	0.000
194	A	227	ARG	1	0.814	0.874	30.404	9.125	9.125	0.000	0.000	0.000	0.000
195	A	228	SER	0	-0.043	-0.028	29.863	-0.305	-0.305	0.000	0.000	0.000	0.000
196	A	229	ALA	0	0.035	0.029	27.673	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	230	MET	0	-0.020	0.012	20.397	-0.360	-0.360	0.000	0.000	0.000	0.000
198	A	231	ARG	1	0.829	0.900	23.031	11.667	11.667	0.000	0.000	0.000	0.000
199	A	232	TYR	0	-0.015	-0.025	21.795	-0.906	-0.906	0.000	0.000	0.000	0.000
200	A	233	LEU	0	0.003	0.012	18.622	0.496	0.496	0.000	0.000	0.000	0.000
201	A	234	SER	0	-0.005	0.017	21.901	0.117	0.117	0.000	0.000	0.000	0.000
202	A	235	LYS	1	0.922	0.957	24.908	10.557	10.557	0.000	0.000	0.000	0.000
203	A	236	VAL	0	0.032	0.024	20.233	-0.215	-0.215	0.000	0.000	0.000	0.000
204	A	237	GLN	0	-0.039	-0.008	23.689	0.172	0.172	0.000	0.000	0.000	0.000
205	A	238	TYR	0	0.024	-0.023	23.601	-0.291	-0.291	0.000	0.000	0.000	0.000
206	A	239	GLY	0	0.071	0.041	26.436	0.284	0.284	0.000	0.000	0.000	0.000
207	A	240	ASN	0	-0.024	-0.014	28.369	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	241	ALA	0	0.039	0.029	31.590	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	242	THR	0	0.013	0.004	34.741	0.071	0.071	0.000	0.000	0.000	0.000
210	A	243	PRO	0	-0.030	-0.009	32.968	-0.133	-0.133	0.000	0.000	0.000	0.000
211	A	244	ALA	0	-0.011	-0.004	32.845	0.321	0.321	0.000	0.000	0.000	0.000
212	A	245	ALA	0	0.027	0.033	32.251	-0.352	-0.352	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.870	-0.935	31.511	-9.332	-9.332	0.000	0.000	0.000	0.000
214	A	247	LEU	0	-0.065	-0.029	26.529	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	248	TYR	0	0.053	0.004	30.627	0.244	0.244	0.000	0.000	0.000	0.000
216	A	249	LEU	0	-0.020	-0.003	27.923	0.296	0.296	0.000	0.000	0.000	0.000
217	A	250	TRP	0	-0.027	-0.016	30.160	0.036	0.036	0.000	0.000	0.000	0.000
218	A	251	THR	0	-0.034	-0.007	33.668	0.309	0.309	0.000	0.000	0.000	0.000
219	A	252	SER	0	-0.059	-0.037	35.224	0.192	0.192	0.000	0.000	0.000	0.000
220	A	253	ALA	0	0.031	0.011	33.572	-0.230	-0.230	0.000	0.000	0.000	0.000
221	A	254	THR	0	-0.007	-0.024	32.534	-0.190	-0.190	0.000	0.000	0.000	0.000
222	A	255	PRO	0	0.001	0.033	30.233	0.320	0.320	0.000	0.000	0.000	0.000
223	A	256	ALA	0	-0.008	-0.001	33.527	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	257	VAL	0	-0.008	-0.005	32.718	0.210	0.210	0.000	0.000	0.000	0.000
225	A	258	GLN	0	0.016	0.017	34.825	0.016	0.016	0.000	0.000	0.000	0.000
226	A	259	TRP	0	-0.010	-0.014	28.235	-0.235	-0.235	0.000	0.000	0.000	0.000
227	A	260	LEU	0	0.022	0.013	31.147	0.152	0.152	0.000	0.000	0.000	0.000
228	A	261	PHE	0	0.020	0.018	26.441	0.041	0.041	0.000	0.000	0.000	0.000
229	A	262	THR	0	-0.061	-0.043	26.586	0.275	0.275	0.000	0.000	0.000	0.000
230	A	263	LEU	0	0.054	0.054	19.292	0.082	0.082	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.035	-0.024	23.939	0.180	0.180	0.000	0.000	0.000	0.000
232	A	265	PHE	0	-0.011	-0.013	17.759	-0.470	-0.470	0.000	0.000	0.000	0.000
233	A	266	ASP	-1	-0.746	-0.849	23.319	-10.751	-10.751	0.000	0.000	0.000	0.000
234	A	267	TYR	0	-0.021	-0.040	21.933	-0.771	-0.771	0.000	0.000	0.000	0.000
235	A	268	GLY	0	0.033	-0.001	26.515	0.216	0.216	0.000	0.000	0.000	0.000
236	A	269	GLU	-1	-0.823	-0.891	28.799	-10.852	-10.852	0.000	0.000	0.000	0.000
237	A	270	ARG	1	0.738	0.843	29.501	10.976	10.976	0.000	0.000	0.000	0.000
238	A	271	GLY	0	0.021	0.030	32.342	0.193	0.193	0.000	0.000	0.000	0.000
239	A	272	VAL	0	0.003	-0.020	28.392	-0.230	-0.230	0.000	0.000	0.000	0.000
240	A	273	ASP	-1	-0.829	-0.906	29.852	-9.404	-9.404	0.000	0.000	0.000	0.000
241	A	274	PRO	0	-0.003	-0.003	29.458	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	275	GLN	0	-0.040	-0.010	31.122	0.181	0.181	0.000	0.000	0.000	0.000
243	A	276	VAL	0	-0.013	0.003	34.303	0.188	0.188	0.000	0.000	0.000	0.000
244	A	277	PRO	0	0.016	0.021	32.606	-0.328	-0.328	0.000	0.000	0.000	0.000
245	A	278	PRO	0	-0.017	0.001	29.125	0.228	0.228	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.068	0.021	32.227	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	280	PHE	0	0.048	0.020	29.781	-0.341	-0.341	0.000	0.000	0.000	0.000
248	A	281	THR	0	-0.051	-0.034	32.091	-0.378	-0.378	0.000	0.000	0.000	0.000
249	A	282	ALA	0	0.009	0.019	32.665	0.106	0.106	0.000	0.000	0.000	0.000
250	A	283	GLN	0	-0.031	-0.024	34.374	0.422	0.422	0.000	0.000	0.000	0.000
251	A	284	ASN	0	-0.039	-0.006	35.340	0.211	0.211	0.000	0.000	0.000	0.000
252	A	285	SER	0	0.061	0.026	34.394	-0.186	-0.186	0.000	0.000	0.000	0.000
253	A	286	TRP	0	-0.050	-0.026	26.730	-0.245	-0.245	0.000	0.000	0.000	0.000
254	A	287	LEU	0	0.008	0.002	29.292	0.282	0.282	0.000	0.000	0.000	0.000
255	A	288	ALA	0	-0.017	0.006	29.497	-0.297	-0.297	0.000	0.000	0.000	0.000
256	A	289	ARG	1	0.703	0.814	21.383	13.946	13.946	0.000	0.000	0.000	0.000
257	A	290	GLN	0	0.037	-0.002	28.327	0.431	0.431	0.000	0.000	0.000	0.000
258	A	291	ASP	-1	-0.758	-0.809	23.578	-13.237	-13.237	0.000	0.000	0.000	0.000
259	A	292	PRO	0	-0.008	0.013	25.538	-0.494	-0.494	0.000	0.000	0.000	0.000
260	A	293	PHE	0	-0.010	-0.007	20.036	0.343	0.343	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.011	-0.044	25.744	0.027	0.027	0.000	0.000	0.000	0.000
262	A	295	LEU	0	-0.046	-0.005	19.826	-0.185	-0.185	0.000	0.000	0.000	0.000
263	A	296	TYR	0	0.058	0.005	23.918	0.273	0.273	0.000	0.000	0.000	0.000
264	A	297	ASN	0	-0.035	-0.012	19.549	0.581	0.581	0.000	0.000	0.000	0.000
265	A	298	TYR	0	0.030	0.003	18.788	0.052	0.052	0.000	0.000	0.000	0.000
266	A	299	GLY	0	0.017	0.016	25.011	0.310	0.310	0.000	0.000	0.000	0.000
267	A	300	PHE	0	0.002	0.013	25.845	0.395	0.395	0.000	0.000	0.000	0.000
268	A	301	GLU	-1	-0.767	-0.846	27.575	-10.592	-10.592	0.000	0.000	0.000	0.000
269	A	302	ILE	0	-0.010	-0.009	22.916	0.079	0.079	0.000	0.000	0.000	0.000
270	A	303	ARG	1	0.755	0.851	24.947	10.255	10.255	0.000	0.000	0.000	0.000
271	A	304	LEU	0	-0.011	-0.006	20.636	-0.147	-0.147	0.000	0.000	0.000	0.000
272	A	305	HIS	0	0.034	0.007	25.208	0.174	0.174	0.000	0.000	0.000	0.000
273	A	306	ARG	1	0.780	0.878	24.828	10.714	10.714	0.000	0.000	0.000	0.000
274	A	307	LEU	0	-0.007	0.002	21.708	-0.505	-0.505	0.000	0.000	0.000	0.000
275	A	308	CYS	0	-0.068	-0.023	20.308	0.469	0.469	0.000	0.000	0.000	0.000
276	A	309	ARG	1	0.845	0.906	21.735	11.517	11.517	0.000	0.000	0.000	0.000
277	A	310	GLN	0	0.016	-0.010	22.998	0.058	0.058	0.000	0.000	0.000	0.000
278	A	311	VAL	0	-0.012	-0.004	19.016	-0.043	-0.043	0.000	0.000	0.000	0.000
279	A	312	LEU	0	-0.029	-0.006	22.284	0.095	0.095	0.000	0.000	0.000	0.000
280	A	313	MET	0	-0.018	0.028	23.873	-0.463	-0.463	0.000	0.000	0.000	0.000
281	A	314	PHE	0	0.046	0.010	25.619	0.369	0.369	0.000	0.000	0.000	0.000
282	A	315	HIS	0	0.039	0.027	28.233	-0.714	-0.714	0.000	0.000	0.000	0.000
283	A	316	HIS	1	0.793	0.880	30.580	10.145	10.145	0.000	0.000	0.000	0.000
284	A	317	PHE	0	0.002	-0.001	31.396	-0.096	-0.096	0.000	0.000	0.000	0.000
285	A	318	PRO	0	0.034	0.018	36.591	0.090	0.090	0.000	0.000	0.000	0.000
286	A	319	ASP	-1	-0.933	-0.961	39.915	-7.401	-7.401	0.000	0.000	0.000	0.000
287	A	320	GLU	-1	-0.950	-0.988	38.153	-8.202	-8.202	0.000	0.000	0.000	0.000
288	A	321	LEU	0	-0.040	-0.020	35.101	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	322	GLY	0	-0.020	0.004	39.753	0.072	0.072	0.000	0.000	0.000	0.000
290	A	323	GLU	-1	-0.869	-0.906	36.878	-8.507	-8.507	0.000	0.000	0.000	0.000
291	A	324	ALA	0	-0.019	-0.017	38.210	-0.114	-0.114	0.000	0.000	0.000	0.000
292	A	325	ASP	-1	-0.936	-0.972	33.931	-9.454	-9.454	0.000	0.000	0.000	0.000
293	A	326	THR	0	0.021	-0.011	32.933	0.069	0.069	0.000	0.000	0.000	0.000
294	A	327	LEU	0	-0.073	-0.036	28.349	-0.397	-0.397	0.000	0.000	0.000	0.000
295	A	328	VAL	0	0.016	0.005	26.888	0.107	0.107	0.000	0.000	0.000	0.000
296	A	329	SER	0	-0.029	-0.016	23.934	-0.199	-0.199	0.000	0.000	0.000	0.000
297	A	330	ARG	1	0.833	0.910	25.399	10.749	10.749	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.018	0.004	17.702	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	332	LEU	0	-0.014	-0.004	22.292	0.107	0.107	0.000	0.000	0.000	0.000
300	A	333	LEU	0	-0.040	-0.029	18.394	-0.641	-0.641	0.000	0.000	0.000	0.000
301	A	334	GLU	-1	-0.850	-0.915	21.815	-11.554	-11.554	0.000	0.000	0.000	0.000
302	A	335	TYR	0	-0.019	-0.049	19.554	-0.986	-0.986	0.000	0.000	0.000	0.000
303	A	336	ASP	-1	-0.838	-0.910	23.038	-12.684	-12.684	0.000	0.000	0.000	0.000
304	A	337	GLU	-1	-0.809	-0.908	24.601	-11.782	-11.782	0.000	0.000	0.000	0.000
305	A	338	ASN	0	-0.023	-0.009	25.399	0.604	0.604	0.000	0.000	0.000	0.000
306	A	339	PRO	0	0.027	-0.011	27.327	-0.321	-0.321	0.000	0.000	0.000	0.000
307	A	340	ILE	0	-0.094	-0.017	25.801	0.063	0.063	0.000	0.000	0.000	0.000
308	A	341	LEU	0	-0.028	-0.027	20.408	-0.426	-0.426	0.000	0.000	0.000	0.000
309	A	342	THR	0	0.007	0.000	21.726	0.457	0.457	0.000	0.000	0.000	0.000
310	A	343	GLN	0	-0.064	-0.030	16.354	-0.729	-0.729	0.000	0.000	0.000	0.000
311	A	344	LEU	0	0.000	0.004	15.972	0.643	0.643	0.000	0.000	0.000	0.000
312	A	345	CYS	0	-0.090	-0.039	18.317	-0.682	-0.682	0.000	0.000	0.000	0.000
313	A	346	ALA	0	0.006	0.000	20.064	-0.148	-0.148	0.000	0.000	0.000	0.000
314	A	347	ALA	0	0.011	0.003	17.994	-0.077	-0.077	0.000	0.000	0.000	0.000
315	A	348	ARG	1	0.848	0.924	20.109	11.744	11.744	0.000	0.000	0.000	0.000
316	A	349	THR	0	0.005	0.004	20.648	-0.105	-0.105	0.000	0.000	0.000	0.000
317	A	350	LEU	0	-0.059	-0.029	23.319	0.268	0.268	0.000	0.000	0.000	0.000
318	A	351	ALA	0	0.016	0.000	27.139	-0.255	-0.255	0.000	0.000	0.000	0.000
319	A	352	TYR	0	-0.069	-0.066	29.705	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	353	GLU	-2	-1.865	-1.905	33.436	-17.673	-17.673	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLY)