FMO DATABASE

FMODB ID: 5526Z

Calculation Name: 1V8F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexaethylene glycol | tris-hydroxymethyl-methyl-ammonium

Ligand 3-letter code: P6G | 144

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V8F

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHF5

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3799804.59856
FMO2-HF: Nuclear repulsion	3693771.343901
FMO2-HF: Total energy	-106033.254659
FMO2-MP2: Total energy	-106348.101683

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:1:MET)

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

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.
-193.232	-181.731	34.404	-17.394	-28.511	-0.172

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / 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	3	THR	0	0.025	0.011	2.253	0.501	3.110	1.074	-1.018	-2.665	-0.007
4	A	4	VAL	0	-0.004	-0.002	4.267	1.163	1.303	0.001	-0.048	-0.093	0.000
48	A	48	VAL	0	0.004	-0.002	5.414	2.609	2.704	-0.001	-0.012	-0.082	0.000
74	A	74	ARG	1	0.848	0.900	2.095	32.156	32.791	2.275	-1.159	-1.751	-0.003
75	A	75	ALA	0	0.005	0.005	2.758	-6.542	-6.980	0.913	0.696	-1.171	-0.011
77	A	77	LEU	0	0.006	-0.010	2.767	-0.117	-0.808	4.067	-1.045	-2.331	0.001
78	A	78	GLN	0	-0.019	-0.005	1.882	-40.051	-39.092	11.149	-5.555	-6.553	-0.065
79	A	79	GLU	-1	-0.906	-0.950	3.554	-33.831	-33.732	0.032	0.157	-0.288	0.000
81	A	81	GLY	0	-0.004	-0.001	4.740	2.425	2.490	-0.001	-0.005	-0.058	0.000
82	A	82	VAL	0	-0.026	-0.014	2.350	-0.533	0.952	1.735	-0.732	-2.489	-0.004
83	A	83	ASP	-1	-0.818	-0.889	2.310	-79.633	-75.642	5.700	-4.703	-4.988	-0.055
84	A	84	LEU	0	-0.042	-0.021	2.388	-18.748	-15.995	2.786	-2.855	-2.684	-0.032
85	A	85	LEU	0	0.002	-0.002	2.870	4.466	4.210	4.665	-1.109	-3.300	0.003
86	A	86	PHE	0	0.014	0.000	4.509	-0.266	-0.211	0.009	-0.006	-0.058	0.001
5	A	5	SER	0	-0.027	-0.010	7.726	0.993	0.993	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.008	-0.010	10.791	1.571	1.571	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.014	-0.029	12.467	-1.222	-1.222	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.028	-0.012	14.948	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.800	-0.903	10.405	-23.706	-23.706	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.015	-0.007	9.691	-1.428	-1.428	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.936	0.955	11.172	14.885	14.885	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.027	0.000	13.324	0.383	0.383	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.022	-0.007	8.334	-0.513	-0.513	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.023	0.002	9.454	-2.504	-2.504	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.014	0.012	10.320	1.586	1.586	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.862	0.913	13.403	15.466	15.466	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.850	-0.922	16.027	-14.307	-14.307	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.012	-0.009	14.818	-1.079	-1.079	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.020	0.023	10.719	-1.306	-1.306	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.032	0.023	11.319	1.927	1.927	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.010	-0.029	10.096	-1.854	-1.854	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.012	-0.001	9.567	1.646	1.646	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.008	0.024	10.298	-1.042	-1.042	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.035	-0.047	10.159	0.722	0.722	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.060	-0.023	12.582	0.217	0.217	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.037	0.016	9.946	0.238	0.238	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.065	-0.044	10.571	1.197	1.197	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.034	0.005	7.171	1.051	1.051	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.077	0.040	11.211	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.930	0.932	13.067	13.276	13.276	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.027	0.012	15.186	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.035	0.020	10.965	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.018	0.012	9.193	-0.761	-0.761	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.001	0.011	11.585	-0.702	-0.702	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.046	-0.023	12.497	0.136	0.136	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.023	0.012	7.287	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.745	-0.829	10.379	-23.412	-23.412	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.769	0.875	12.518	15.506	15.506	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.014	0.000	10.703	0.382	0.382	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.895	0.917	8.945	26.554	26.554	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.791	0.884	11.424	18.394	18.394	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.769	-0.838	15.073	-14.955	-14.955	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.066	-0.049	12.579	1.862	1.862	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.036	0.000	12.502	-1.155	-1.155	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.036	0.024	7.345	-2.256	-2.256	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.014	-0.005	6.431	3.022	3.022	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.016	0.005	5.493	-5.176	-5.176	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.011	0.010	7.099	-0.871	-0.871	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.018	0.015	6.861	0.648	0.648	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.046	0.008	9.643	0.258	0.258	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.009	0.000	13.179	0.570	0.570	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.041	0.017	16.059	0.567	0.567	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.008	-0.002	18.816	0.341	0.341	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.003	0.005	22.144	0.430	0.430	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.010	0.025	19.547	0.189	0.189	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.032	-0.017	19.663	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.059	0.034	25.224	0.180	0.180	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.005	-0.023	28.199	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.002	0.009	30.339	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.814	-0.855	26.324	-10.001	-10.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.738	-0.830	22.479	-11.338	-11.338	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.027	0.028	19.405	-0.241	-0.241	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.042	0.003	20.930	-0.770	-0.770	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.857	0.931	21.796	10.151	10.151	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.019	0.008	15.025	0.229	0.229	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.011	0.015	15.906	-0.264	-0.264	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.864	0.899	13.055	13.092	13.092	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.851	-0.930	10.589	-18.727	-18.727	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.040	0.018	6.144	-0.900	-0.900	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.826	-0.899	5.917	-29.902	-29.902	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.854	0.932	6.428	16.696	16.696	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.748	-0.877	6.280	-22.031	-22.031	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.026	-0.012	5.483	-1.531	-1.531	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.075	-0.032	6.594	1.568	1.568	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.003	-0.013	7.144	1.293	1.293	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.017	0.013	9.080	0.397	0.397	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.041	0.019	12.685	0.462	0.462	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.015	-0.033	15.615	0.058	0.058	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.927	-0.954	18.740	-12.244	-12.244	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.810	-0.892	15.921	-16.220	-16.220	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.034	-0.005	16.058	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.057	-0.062	18.693	0.286	0.286	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.046	0.045	21.631	0.238	0.238	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.907	-0.964	23.842	-9.334	-9.334	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.010	0.006	27.498	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.066	-0.029	23.985	0.060	0.060	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.032	0.009	27.497	0.099	0.099	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.033	-0.008	27.227	0.156	0.156	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.885	0.939	27.548	9.804	9.804	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.017	0.008	25.889	0.158	0.158	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.011	-0.017	27.843	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.022	0.029	28.692	0.077	0.077	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.871	-0.914	31.171	-8.107	-8.107	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.043	0.018	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.025	-0.011	35.854	-0.155	-0.155	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.017	0.020	30.533	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.035	-0.033	29.756	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.001	0.003	32.182	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	0.004	35.188	0.119	0.119	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.016	-0.013	32.652	-0.220	-0.220	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.722	-0.810	27.964	-9.561	-9.561	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.004	0.003	31.014	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.021	-0.006	32.629	0.105	0.105	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.061	-0.022	31.938	0.115	0.115	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.731	0.831	24.535	10.331	10.331	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.048	0.021	30.420	-0.225	-0.225	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.029	0.018	30.812	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.064	-0.024	22.899	-0.422	-0.422	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.056	-0.006	25.752	-0.420	-0.420	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.003	0.015	26.458	-0.283	-0.283	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.044	0.029	24.723	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.039	-0.017	21.309	-0.485	-0.485	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.033	0.013	21.777	-0.473	-0.473	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.012	-0.014	23.394	-0.129	-0.129	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.030	-0.007	17.570	-0.346	-0.346	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.005	-0.002	18.194	-0.693	-0.693	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.020	19.096	-0.405	-0.405	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.825	0.898	18.513	13.871	13.871	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.001	-0.014	13.393	-0.606	-0.606	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.020	-0.001	15.512	-0.857	-0.857	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.000	-0.001	17.618	-0.222	-0.222	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.102	-0.037	15.016	0.068	0.068	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.009	-0.017	11.340	-0.629	-0.629	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.072	-0.033	13.736	-0.204	-0.204	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.025	0.002	13.840	-0.299	-0.299	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.058	0.031	15.353	1.023	1.023	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.830	0.915	15.683	16.507	16.507	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.000	-0.001	14.734	-1.219	-1.219	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.046	-0.041	13.532	0.614	0.614	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.031	-0.001	15.391	-0.420	-0.420	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.013	17.930	0.192	0.192	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.836	-0.929	19.269	-11.049	-11.049	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.860	0.960	21.386	12.430	12.430	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.884	-0.943	21.202	-11.834	-11.834	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.005	-0.019	23.687	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.025	-0.017	26.094	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.002	-0.005	19.802	-0.344	-0.344	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.003	0.010	21.840	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.005	-0.001	23.817	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.010	-0.002	26.002	0.109	0.109	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.010	0.005	20.663	0.066	0.066	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.884	0.939	23.625	11.639	11.639	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.823	0.911	25.820	9.106	9.106	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.002	0.008	22.258	0.225	0.225	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.029	-0.021	22.346	0.046	0.046	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.931	0.969	25.517	9.457	9.457	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.834	-0.911	28.932	-8.931	-8.931	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.047	-0.027	26.876	0.178	0.178	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.003	0.022	28.355	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.029	-0.016	21.383	-0.265	-0.265	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.016	-0.004	21.594	0.100	0.100	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.020	-0.008	18.187	-0.523	-0.523	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.843	-0.922	20.050	-13.128	-13.128	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.023	-0.006	19.328	-0.730	-0.730	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.025	0.020	18.384	0.779	0.779	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.004	0.005	19.472	-0.350	-0.350	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.015	-0.018	17.106	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.058	0.030	20.356	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.026	-0.016	21.219	-0.607	-0.607	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.024	0.021	17.994	0.291	0.291	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.787	0.857	21.002	10.690	10.690	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.856	-0.923	22.089	-12.994	-12.994	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.919	-0.960	24.482	-10.743	-10.743	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.807	-0.885	27.580	-9.932	-9.932	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.024	0.003	27.989	0.287	0.287	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.043	-0.013	24.736	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.019	0.012	23.754	-0.427	-0.427	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.037	-0.008	17.865	0.029	0.029	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.004	-0.018	18.894	-0.336	-0.336	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.005	-0.010	14.498	0.218	0.218	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.846	0.886	17.256	11.720	11.720	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.006	-0.016	20.506	0.601	0.601	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.015	0.001	18.583	0.334	0.334	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.065	-0.075	21.062	0.174	0.174	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.060	-0.008	24.108	0.397	0.397	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.028	0.009	26.535	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.034	-0.002	28.820	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.835	-0.907	30.043	-8.020	-8.020	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.020	-0.019	30.027	0.179	0.179	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.809	0.877	24.617	10.523	10.523	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.843	0.905	28.725	8.075	8.075	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.855	0.932	31.868	7.962	7.962	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.025	0.008	28.138	0.072	0.072	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.012	-0.004	29.451	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.005	0.014	30.947	0.065	0.065	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.028	-0.002	28.846	0.120	0.120	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.061	0.026	29.596	0.071	0.071	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.931	0.970	31.632	7.655	7.655	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.026	0.011	35.129	0.194	0.194	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.053	-0.013	30.699	0.133	0.133	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.008	-0.003	33.399	0.069	0.069	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.009	0.007	35.700	0.137	0.137	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.084	-0.025	36.396	0.204	0.204	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.976	0.991	32.403	8.841	8.841	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.977	-0.970	38.381	-7.415	-7.415	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.004	-0.012	40.885	0.134	0.134	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.006	0.011	40.391	0.137	0.137	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.013	0.009	41.429	0.077	0.077	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.096	-0.046	42.326	0.200	0.200	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.012	0.005	45.212	0.159	0.159	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.013	0.022	46.540	0.138	0.138	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.027	-0.061	46.184	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.042	0.019	42.316	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.014	-0.001	44.299	-0.073	-0.073	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.896	-0.919	46.957	-6.131	-6.131	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.067	0.042	41.567	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.011	-0.001	40.659	-0.108	-0.108	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.889	0.953	42.957	6.095	6.095	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.023	0.022	43.147	0.031	0.031	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.033	0.012	39.786	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.809	-0.922	40.041	-7.162	-7.162	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-1.013	-1.007	42.263	-6.785	-6.785	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.019	0.009	38.710	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.020	-0.018	35.655	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.908	0.966	39.109	6.561	6.561	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.023	0.009	40.179	0.100	0.100	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.025	-0.007	35.739	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.059	0.040	38.763	-0.083	-0.083	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.828	-0.925	36.692	-7.447	-7.447	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.009	0.006	31.712	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.835	0.909	35.743	7.334	7.334	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.826	0.907	35.602	6.995	6.995	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.796	-0.897	32.778	-8.356	-8.356	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.068	-0.075	30.573	0.206	0.206	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	-0.005	35.515	-0.213	-0.213	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.031	-0.006	36.517	0.216	0.216	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.047	0.022	36.594	-0.211	-0.211	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.051	-0.022	34.348	0.196	0.196	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.093	0.051	36.566	-0.208	-0.208	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.021	0.019	33.155	-0.153	-0.153	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.902	-0.952	31.972	-8.845	-8.845	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.041	-0.038	33.401	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.024	-0.004	30.691	0.018	0.018	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.042	0.024	35.220	0.105	0.105	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.010	-0.017	39.052	-0.082	-0.082	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.027	0.005	39.205	0.088	0.088	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.053	-0.025	42.508	0.080	0.080	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.861	-0.937	45.383	-6.367	-6.367	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.031	-0.033	39.947	-0.275	-0.275	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.029	-0.015	38.620	0.077	0.077	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.019	0.006	37.905	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.050	0.028	34.300	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.042	-0.010	34.526	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.813	0.888	26.871	10.039	10.039	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.030	0.023	33.790	0.246	0.246	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.037	-0.037	31.104	-0.382	-0.382	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.008	-0.008	31.582	0.309	0.309	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.013	0.010	30.841	-0.374	-0.374	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.066	0.028	31.152	0.335	0.335	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.859	0.937	30.979	8.259	8.259	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.065	0.045	30.325	0.240	0.240	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.018	-0.018	31.903	-0.113	-0.113	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.739	-0.840	28.415	-8.939	-8.939	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.030	-0.018	26.222	-0.383	-0.383	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.705	0.818	27.267	9.600	9.600	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.035	-0.012	25.345	-0.412	-0.412	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.003	-0.009	25.474	0.310	0.310	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.792	-0.869	26.249	-10.809	-10.809	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.079	-0.057	26.003	0.367	0.367	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.015	-0.004	28.470	-0.350	-0.350	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.905	-0.946	30.693	-9.103	-9.103	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.052	-0.056	32.605	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.071	0.027	36.221	0.226	0.226	0.000	0.000	0.000	0.000
276	A	276	PRO	-1	-0.928	-0.945	36.585	-8.158	-8.158	0.000	0.000	0.000	0.000

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