FMO DATABASE

FMODB ID: RL4M8

Calculation Name: 2XWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tris(hydroxyethyl)aminomethane | glycerol | zinc ion

Ligand 3-letter code: TAM | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XWC

Chain ID: A

ChEMBL ID:

UniProt ID: O15350

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2358074.082123
FMO2-HF: Nuclear repulsion	2275441.791613
FMO2-HF: Total energy	-82632.29051
FMO2-MP2: Total energy	-82868.717934

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:112:ALA)

Summations of interaction energy for fragment #1(A:112:ALA)

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.
-16.241	-10.84	1.718	-3.497	-3.62	-0.034

Interaction energy analysis for fragmet #1(A:112:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.934

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	114	VAL	0	0.053	0.030	3.806	6.486	7.885	-0.009	-0.603	-0.786	-0.001
118	A	230	VAL	0	-0.022	-0.002	3.750	-3.238	-2.990	0.001	-0.083	-0.165	0.000
119	A	231	THR	0	-0.095	-0.087	2.407	-23.659	-19.960	1.726	-2.792	-2.633	-0.033
120	A	232	GLY	0	0.003	0.016	3.765	-0.388	-0.333	0.000	-0.019	-0.036	0.000
4	A	115	ILE	0	0.023	0.016	5.943	2.920	2.920	0.000	0.000	0.000	0.000
5	A	116	PRO	0	0.002	0.000	9.666	0.815	0.815	0.000	0.000	0.000	0.000
6	A	117	SER	0	-0.018	-0.009	11.636	1.686	1.686	0.000	0.000	0.000	0.000
7	A	118	ASN	0	0.025	-0.005	14.557	1.506	1.506	0.000	0.000	0.000	0.000
8	A	119	THR	0	0.016	0.015	17.639	0.531	0.531	0.000	0.000	0.000	0.000
9	A	120	ASP	-1	-0.820	-0.896	20.537	-12.782	-12.782	0.000	0.000	0.000	0.000
10	A	121	TYR	0	-0.033	-0.007	22.682	0.291	0.291	0.000	0.000	0.000	0.000
11	A	122	PRO	0	0.032	0.015	24.588	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	123	GLY	0	0.061	0.049	26.942	0.088	0.088	0.000	0.000	0.000	0.000
13	A	124	PRO	0	-0.020	-0.006	27.359	0.399	0.399	0.000	0.000	0.000	0.000
14	A	125	HIS	0	-0.021	-0.022	28.416	0.119	0.119	0.000	0.000	0.000	0.000
15	A	126	HIS	1	0.867	0.927	30.725	9.799	9.799	0.000	0.000	0.000	0.000
16	A	127	PHE	0	0.050	0.039	24.078	0.218	0.218	0.000	0.000	0.000	0.000
17	A	128	GLU	-1	-0.925	-0.966	28.772	-9.615	-9.615	0.000	0.000	0.000	0.000
18	A	129	VAL	0	0.006	-0.001	25.646	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	130	THR	0	-0.022	-0.017	29.070	0.040	0.040	0.000	0.000	0.000	0.000
20	A	131	PHE	0	-0.006	-0.007	27.932	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	132	GLN	0	0.038	0.032	33.295	0.073	0.073	0.000	0.000	0.000	0.000
22	A	133	GLN	0	0.035	0.015	36.662	-0.227	-0.227	0.000	0.000	0.000	0.000
23	A	134	SER	0	0.006	0.012	36.399	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	135	SER	0	0.028	0.010	38.401	0.257	0.257	0.000	0.000	0.000	0.000
25	A	136	THR	0	0.043	0.023	39.153	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	137	ALA	0	0.029	0.022	41.565	0.058	0.058	0.000	0.000	0.000	0.000
27	A	138	LYS	1	0.986	0.969	40.299	7.076	7.076	0.000	0.000	0.000	0.000
28	A	139	SER	0	-0.027	-0.018	39.923	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	140	ALA	0	-0.027	0.008	37.723	0.020	0.020	0.000	0.000	0.000	0.000
30	A	141	THR	0	0.033	0.012	35.072	-0.127	-0.127	0.000	0.000	0.000	0.000
31	A	142	TRP	0	0.041	0.006	32.207	-0.392	-0.392	0.000	0.000	0.000	0.000
32	A	143	THR	0	-0.053	-0.031	33.237	0.325	0.325	0.000	0.000	0.000	0.000
33	A	144	TYR	0	0.076	0.029	30.285	-0.393	-0.393	0.000	0.000	0.000	0.000
34	A	145	SER	0	-0.047	-0.040	32.901	0.309	0.309	0.000	0.000	0.000	0.000
35	A	146	PRO	0	-0.012	-0.029	33.214	-0.294	-0.294	0.000	0.000	0.000	0.000
36	A	147	LEU	0	-0.010	0.008	34.647	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	148	LEU	0	0.031	0.012	31.763	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	149	LYS	1	0.917	0.968	29.575	10.264	10.264	0.000	0.000	0.000	0.000
39	A	150	LYS	1	0.834	0.925	27.008	10.964	10.964	0.000	0.000	0.000	0.000
40	A	151	LEU	0	-0.008	0.004	27.287	0.476	0.476	0.000	0.000	0.000	0.000
41	A	152	TYR	0	-0.035	-0.047	27.990	-0.369	-0.369	0.000	0.000	0.000	0.000
42	A	153	CYS	0	-0.083	-0.059	27.737	0.540	0.540	0.000	0.000	0.000	0.000
43	A	154	GLN	0	0.035	0.022	29.307	0.032	0.032	0.000	0.000	0.000	0.000
44	A	155	ILE	0	-0.028	0.003	26.048	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	156	ALA	0	-0.024	-0.020	27.184	0.382	0.382	0.000	0.000	0.000	0.000
46	A	157	LYS	1	0.865	0.940	28.648	9.301	9.301	0.000	0.000	0.000	0.000
47	A	158	THR	0	-0.005	-0.011	29.599	-0.274	-0.274	0.000	0.000	0.000	0.000
48	A	160	PRO	0	0.004	0.012	28.689	-0.361	-0.361	0.000	0.000	0.000	0.000
49	A	161	ILE	0	-0.013	-0.015	25.528	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	162	GLN	0	-0.014	0.010	29.816	0.090	0.090	0.000	0.000	0.000	0.000
51	A	163	ILE	0	0.006	0.000	26.369	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	164	LYS	1	0.886	0.938	30.218	9.054	9.054	0.000	0.000	0.000	0.000
53	A	165	VAL	0	0.006	0.003	30.078	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	166	SER	0	0.000	0.004	32.696	0.217	0.217	0.000	0.000	0.000	0.000
55	A	167	THR	0	0.007	-0.005	34.212	0.233	0.233	0.000	0.000	0.000	0.000
56	A	168	PRO	0	0.030	0.018	33.210	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	169	PRO	0	-0.003	0.021	28.376	0.047	0.047	0.000	0.000	0.000	0.000
58	A	170	PRO	0	0.016	0.003	28.146	0.278	0.278	0.000	0.000	0.000	0.000
59	A	171	PRO	0	0.026	0.011	29.145	-0.274	-0.274	0.000	0.000	0.000	0.000
60	A	172	GLY	0	-0.018	-0.006	27.183	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	173	THR	0	-0.024	-0.022	24.861	-0.633	-0.633	0.000	0.000	0.000	0.000
62	A	174	ALA	0	-0.012	-0.002	21.713	0.365	0.365	0.000	0.000	0.000	0.000
63	A	175	ILE	0	-0.006	-0.008	22.691	0.031	0.031	0.000	0.000	0.000	0.000
64	A	176	ARG	1	0.826	0.887	14.209	19.436	19.436	0.000	0.000	0.000	0.000
65	A	177	ALA	0	0.013	0.013	19.237	0.327	0.327	0.000	0.000	0.000	0.000
66	A	178	MET	0	0.009	-0.008	11.367	-0.980	-0.980	0.000	0.000	0.000	0.000
67	A	179	PRO	0	-0.022	0.008	14.466	0.582	0.582	0.000	0.000	0.000	0.000
68	A	180	VAL	0	0.010	-0.012	12.674	-1.803	-1.803	0.000	0.000	0.000	0.000
69	A	181	TYR	0	0.027	0.015	13.167	1.681	1.681	0.000	0.000	0.000	0.000
70	A	182	LYS	1	0.872	0.919	15.807	13.291	13.291	0.000	0.000	0.000	0.000
71	A	183	LYS	1	0.882	0.960	18.192	13.992	13.992	0.000	0.000	0.000	0.000
72	A	184	ALA	0	0.050	0.016	16.308	-0.986	-0.986	0.000	0.000	0.000	0.000
73	A	185	GLU	-1	-0.853	-0.940	14.832	-17.690	-17.690	0.000	0.000	0.000	0.000
74	A	186	HIS	0	0.034	0.019	13.713	0.212	0.212	0.000	0.000	0.000	0.000
75	A	187	VAL	0	-0.004	0.022	12.216	-1.317	-1.317	0.000	0.000	0.000	0.000
76	A	188	THR	0	-0.008	-0.014	7.633	-0.851	-0.851	0.000	0.000	0.000	0.000
77	A	189	ASP	-1	-0.911	-0.939	7.543	-30.327	-30.327	0.000	0.000	0.000	0.000
78	A	190	VAL	0	-0.066	-0.037	6.793	0.922	0.922	0.000	0.000	0.000	0.000
79	A	191	VAL	0	-0.039	-0.011	9.559	1.477	1.477	0.000	0.000	0.000	0.000
80	A	192	LYS	1	0.885	0.949	9.741	24.131	24.131	0.000	0.000	0.000	0.000
81	A	193	ARG	1	0.824	0.876	14.607	13.785	13.785	0.000	0.000	0.000	0.000
82	A	194	CYS	0	-0.073	-0.062	16.875	-0.471	-0.471	0.000	0.000	0.000	0.000
83	A	195	PRO	0	0.109	0.027	17.279	0.461	0.461	0.000	0.000	0.000	0.000
84	A	196	ASN	0	-0.033	-0.023	19.657	0.041	0.041	0.000	0.000	0.000	0.000
85	A	197	HIS	0	-0.048	-0.100	22.325	0.901	0.901	0.000	0.000	0.000	0.000
86	A	198	GLU	-1	-0.968	-0.976	16.672	-16.670	-16.670	0.000	0.000	0.000	0.000
87	A	199	LEU	0	-0.017	-0.018	20.036	0.207	0.207	0.000	0.000	0.000	0.000
88	A	200	GLY	0	0.013	0.025	23.111	0.515	0.515	0.000	0.000	0.000	0.000
89	A	201	ARG	1	0.866	0.919	26.203	9.151	9.151	0.000	0.000	0.000	0.000
90	A	202	ASP	-1	-0.865	-0.938	28.234	-9.897	-9.897	0.000	0.000	0.000	0.000
91	A	203	PHE	0	-0.022	-0.024	26.875	-0.415	-0.415	0.000	0.000	0.000	0.000
92	A	204	ASN	0	0.005	0.016	23.807	-0.618	-0.618	0.000	0.000	0.000	0.000
93	A	205	GLU	-1	-0.819	-0.894	26.553	-9.267	-9.267	0.000	0.000	0.000	0.000
94	A	206	GLY	0	-0.027	-0.020	29.838	0.076	0.076	0.000	0.000	0.000	0.000
95	A	207	GLN	0	-0.027	-0.016	26.536	-0.236	-0.236	0.000	0.000	0.000	0.000
96	A	208	SER	0	0.010	0.006	25.894	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	209	ALA	0	-0.003	0.014	22.369	-0.439	-0.439	0.000	0.000	0.000	0.000
98	A	210	PRO	0	0.002	0.000	17.967	0.215	0.215	0.000	0.000	0.000	0.000
99	A	211	ALA	0	0.028	0.017	20.030	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	212	SER	0	0.045	0.025	15.132	0.183	0.183	0.000	0.000	0.000	0.000
101	A	213	HIS	0	-0.030	-0.013	14.560	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	214	LEU	0	-0.011	0.002	16.849	0.825	0.825	0.000	0.000	0.000	0.000
103	A	215	ILE	0	-0.028	-0.017	18.275	0.879	0.879	0.000	0.000	0.000	0.000
104	A	216	ARG	1	0.903	0.937	20.149	12.268	12.268	0.000	0.000	0.000	0.000
105	A	217	VAL	0	-0.003	0.004	22.961	0.112	0.112	0.000	0.000	0.000	0.000
106	A	218	GLU	-1	-0.813	-0.885	25.581	-9.607	-9.607	0.000	0.000	0.000	0.000
107	A	219	GLY	0	0.001	-0.014	29.247	0.035	0.035	0.000	0.000	0.000	0.000
108	A	220	ASN	0	0.015	0.018	27.445	0.011	0.011	0.000	0.000	0.000	0.000
109	A	221	ASN	0	0.018	0.004	27.969	-0.495	-0.495	0.000	0.000	0.000	0.000
110	A	222	LEU	0	-0.018	-0.003	26.961	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	223	SER	0	-0.026	-0.028	23.474	-0.476	-0.476	0.000	0.000	0.000	0.000
112	A	224	GLN	0	-0.050	-0.016	19.487	-0.540	-0.540	0.000	0.000	0.000	0.000
113	A	225	TYR	0	0.043	0.006	18.024	-0.368	-0.368	0.000	0.000	0.000	0.000
114	A	226	VAL	0	-0.014	-0.006	12.536	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	227	ASP	-1	-0.777	-0.872	10.723	-22.717	-22.717	0.000	0.000	0.000	0.000
116	A	228	ASP	-1	-0.805	-0.899	6.709	-37.144	-37.144	0.000	0.000	0.000	0.000
117	A	229	PRO	0	-0.008	-0.005	7.397	-3.355	-3.355	0.000	0.000	0.000	0.000
121	A	233	ARG	1	0.783	0.871	5.887	37.992	37.992	0.000	0.000	0.000	0.000
122	A	234	GLN	0	-0.007	-0.012	8.523	1.219	1.219	0.000	0.000	0.000	0.000
123	A	235	SER	0	-0.046	-0.024	12.066	0.304	0.304	0.000	0.000	0.000	0.000
124	A	236	VAL	0	0.038	0.024	15.121	0.112	0.112	0.000	0.000	0.000	0.000
125	A	237	VAL	0	-0.003	-0.008	17.414	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	238	VAL	0	0.024	0.019	20.178	0.342	0.342	0.000	0.000	0.000	0.000
127	A	239	PRO	0	0.017	-0.001	23.929	-0.275	-0.275	0.000	0.000	0.000	0.000
128	A	240	TYR	0	-0.013	-0.011	26.169	0.152	0.152	0.000	0.000	0.000	0.000
129	A	241	GLU	-1	-0.907	-0.941	27.979	-9.775	-9.775	0.000	0.000	0.000	0.000
130	A	242	PRO	0	-0.012	-0.011	31.532	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	243	PRO	0	0.011	0.022	34.228	0.044	0.044	0.000	0.000	0.000	0.000
132	A	244	GLN	0	0.020	0.030	36.594	0.132	0.132	0.000	0.000	0.000	0.000
133	A	245	VAL	0	0.032	0.002	39.976	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	246	GLY	0	-0.007	0.000	42.495	0.146	0.146	0.000	0.000	0.000	0.000
135	A	247	THR	0	-0.099	-0.058	39.906	0.016	0.016	0.000	0.000	0.000	0.000
136	A	248	GLU	-1	-0.837	-0.916	37.495	-8.306	-8.306	0.000	0.000	0.000	0.000
137	A	249	PHE	0	-0.025	-0.024	34.072	-0.232	-0.232	0.000	0.000	0.000	0.000
138	A	250	THR	0	-0.007	-0.003	30.452	0.249	0.249	0.000	0.000	0.000	0.000
139	A	251	THR	0	-0.039	-0.028	31.798	-0.176	-0.176	0.000	0.000	0.000	0.000
140	A	252	ILE	0	0.018	0.009	26.034	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	253	LEU	0	0.009	0.014	29.447	0.030	0.030	0.000	0.000	0.000	0.000
142	A	254	TYR	0	0.025	0.012	22.602	-0.449	-0.449	0.000	0.000	0.000	0.000
143	A	255	ASN	0	-0.062	-0.043	25.463	0.431	0.431	0.000	0.000	0.000	0.000
144	A	256	PHE	0	0.021	-0.002	21.283	-0.575	-0.575	0.000	0.000	0.000	0.000
145	A	257	MET	0	0.024	0.008	21.863	0.678	0.678	0.000	0.000	0.000	0.000
146	A	258	CYS	-1	-0.767	-0.729	20.984	-13.668	-13.668	0.000	0.000	0.000	0.000
147	A	259	ASN	0	0.021	0.010	23.100	0.226	0.226	0.000	0.000	0.000	0.000
148	A	260	SER	0	0.025	-0.004	22.708	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	261	SER	0	-0.016	-0.027	23.433	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	262	CYS	0	-0.021	-0.005	22.412	0.227	0.227	0.000	0.000	0.000	0.000
151	A	263	VAL	0	0.044	0.032	16.720	-0.174	-0.174	0.000	0.000	0.000	0.000
152	A	264	GLY	0	0.024	0.005	19.626	-0.581	-0.581	0.000	0.000	0.000	0.000
153	A	265	GLY	0	-0.005	-0.002	22.403	0.621	0.621	0.000	0.000	0.000	0.000
154	A	266	MET	0	0.013	0.007	24.446	-0.584	-0.584	0.000	0.000	0.000	0.000
155	A	267	ASN	0	-0.028	-0.002	26.007	-0.285	-0.285	0.000	0.000	0.000	0.000
156	A	268	ARG	1	0.907	0.959	23.706	11.439	11.439	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.861	0.923	17.175	16.446	16.446	0.000	0.000	0.000	0.000
158	A	270	PRO	0	0.048	0.039	20.820	-0.188	-0.188	0.000	0.000	0.000	0.000
159	A	271	ILE	0	0.010	-0.006	17.451	-0.828	-0.828	0.000	0.000	0.000	0.000
160	A	272	LEU	0	-0.035	-0.020	18.287	0.964	0.964	0.000	0.000	0.000	0.000
161	A	273	ILE	0	0.002	-0.001	18.162	-1.013	-1.013	0.000	0.000	0.000	0.000
162	A	274	ILE	0	-0.010	-0.015	15.172	0.765	0.765	0.000	0.000	0.000	0.000
163	A	275	ILE	0	-0.002	0.004	18.873	-0.239	-0.239	0.000	0.000	0.000	0.000
164	A	276	THR	0	-0.025	-0.048	17.550	0.208	0.208	0.000	0.000	0.000	0.000
165	A	277	LEU	0	0.008	0.023	20.484	0.235	0.235	0.000	0.000	0.000	0.000
166	A	278	GLU	-1	-0.790	-0.856	17.324	-18.385	-18.385	0.000	0.000	0.000	0.000
167	A	279	MET	0	0.059	0.026	21.266	0.774	0.774	0.000	0.000	0.000	0.000
168	A	280	ARG	1	0.945	0.978	21.159	12.889	12.889	0.000	0.000	0.000	0.000
169	A	281	ASP	-1	-0.852	-0.936	20.125	-14.964	-14.964	0.000	0.000	0.000	0.000
170	A	282	GLY	0	0.007	0.011	16.921	-1.002	-1.002	0.000	0.000	0.000	0.000
171	A	283	GLN	0	-0.079	-0.031	17.370	-0.395	-0.395	0.000	0.000	0.000	0.000
172	A	284	VAL	0	-0.034	-0.021	17.472	0.660	0.660	0.000	0.000	0.000	0.000
173	A	285	LEU	0	0.014	0.006	20.265	0.358	0.358	0.000	0.000	0.000	0.000
174	A	286	GLY	0	0.001	-0.012	22.963	0.604	0.604	0.000	0.000	0.000	0.000
175	A	287	ARG	1	0.830	0.908	17.225	16.438	16.438	0.000	0.000	0.000	0.000
176	A	288	ARG	1	0.826	0.908	22.374	12.046	12.046	0.000	0.000	0.000	0.000
177	A	289	SER	0	0.006	0.003	20.708	-0.740	-0.740	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.037	0.023	22.676	0.621	0.621	0.000	0.000	0.000	0.000
179	A	291	GLU	-1	-0.810	-0.886	22.856	-13.324	-13.324	0.000	0.000	0.000	0.000
180	A	292	GLY	0	0.028	0.023	23.097	0.585	0.585	0.000	0.000	0.000	0.000
181	A	293	ARG	1	0.682	0.809	23.940	10.342	10.342	0.000	0.000	0.000	0.000
182	A	294	ILE	0	0.022	0.017	23.970	0.327	0.327	0.000	0.000	0.000	0.000
183	A	295	CYS	-1	-0.732	-0.821	26.791	-10.085	-10.085	0.000	0.000	0.000	0.000
184	A	296	ALA	0	0.033	0.001	29.666	0.097	0.097	0.000	0.000	0.000	0.000
185	A	297	CYS	0	-0.145	-0.115	32.927	0.397	0.397	0.000	0.000	0.000	0.000
186	A	298	PRO	0	0.114	0.063	31.794	0.151	0.151	0.000	0.000	0.000	0.000
187	A	299	GLY	0	0.004	-0.004	33.597	0.028	0.028	0.000	0.000	0.000	0.000
188	A	300	ARG	1	0.854	0.913	36.601	8.237	8.237	0.000	0.000	0.000	0.000
189	A	301	ASP	-1	-0.794	-0.884	31.314	-9.718	-9.718	0.000	0.000	0.000	0.000
190	A	302	ARG	1	0.854	0.921	34.233	8.575	8.575	0.000	0.000	0.000	0.000
191	A	303	LYS	1	0.848	0.923	35.043	7.804	7.804	0.000	0.000	0.000	0.000
192	A	304	ALA	0	0.035	0.020	35.855	0.100	0.100	0.000	0.000	0.000	0.000
193	A	305	ASP	-1	-0.762	-0.835	31.427	-10.085	-10.085	0.000	0.000	0.000	0.000
194	A	306	GLU	-1	-0.788	-0.854	34.924	-8.427	-8.427	0.000	0.000	0.000	0.000
195	A	307	ASP	-1	-0.887	-0.929	37.508	-7.516	-7.516	0.000	0.000	0.000	0.000
196	A	308	HIS	1	0.811	0.877	36.360	8.381	8.381	0.000	0.000	0.000	0.000
197	A	309	TYR	0	-0.059	-0.027	34.322	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	310	ARG	1	0.863	0.902	37.569	7.905	7.905	0.000	0.000	0.000	0.000
199	A	311	GLU	-1	-0.879	-0.911	40.355	-7.780	-7.780	0.000	0.000	0.000	0.000
200	A	312	ALA	0	0.006	0.007	38.393	0.122	0.122	0.000	0.000	0.000	0.000
201	A	313	GLU	-1	-0.823	-0.896	38.525	-8.438	-8.438	0.000	0.000	0.000	0.000
202	A	314	ASN	0	-0.100	-0.064	41.305	0.240	0.240	0.000	0.000	0.000	0.000
203	A	315	LEU	0	-0.036	-0.010	41.844	0.171	0.171	0.000	0.000	0.000	0.000
204	A	316	TYR	0	-0.098	-0.048	38.470	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	317	PHE	0	-0.048	-0.027	44.658	0.148	0.148	0.000	0.000	0.000	0.000
206	A	318	GLN	-1	-0.935	-0.953	46.929	-6.568	-6.568	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:112:ALA)