FMO DATABASE

FMODB ID: NZGYQ

Calculation Name: 1SIO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: l-phenylalaninol | sulfate ion | calcium ion | acetyl group

Ligand 3-letter code: PHL | SO4 | CA | ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SIO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GB88

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	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5128767.379359
FMO2-HF: Nuclear repulsion	5003899.719541
FMO2-HF: Total energy	-124867.659818
FMO2-MP2: Total energy	-125237.710659

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-269.904	-265.866	0.587	-2.565	-2.06	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.888

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	PRO	0	-0.005	-0.007	2.733	-27.247	-23.209	0.587	-2.565	-2.060	-0.024
4	A	4	THR	0	-0.010	-0.007	4.818	-0.314	-0.314	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.005	0.020	6.893	3.564	3.564	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.036	-0.013	8.905	-3.865	-3.865	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.071	0.023	12.292	1.967	1.967	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.035	-0.004	15.848	-0.468	-0.468	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.016	0.017	18.527	0.338	0.338	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.847	-0.892	13.687	-21.803	-21.803	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.028	-0.009	14.756	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.024	0.015	16.646	0.512	0.512	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.023	-0.010	17.292	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.048	-0.022	15.375	0.415	0.415	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.016	-0.038	17.191	0.255	0.255	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.025	-0.014	20.580	1.555	1.555	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.051	0.015	22.670	0.779	0.779	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.044	-0.001	24.871	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.904	-0.956	24.108	-13.029	-13.029	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.054	-0.036	28.239	0.382	0.382	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.078	-0.031	30.081	0.446	0.446	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.785	-0.898	29.493	-10.098	-10.098	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.041	0.023	31.015	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.007	-0.008	33.356	0.172	0.172	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.089	-0.048	36.302	0.119	0.119	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.011	0.019	35.424	0.194	0.194	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.067	-0.024	36.848	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	0.010	30.901	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	-0.004	34.678	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.008	0.007	30.004	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.056	-0.020	33.412	0.337	0.337	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.774	-0.891	31.188	-10.656	-10.656	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.035	-0.017	34.131	0.373	0.373	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.015	-0.021	34.870	0.214	0.214	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.026	0.018	32.681	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.006	-0.021	32.283	0.338	0.338	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.041	0.013	30.710	-0.284	-0.284	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.837	-0.902	30.743	-9.997	-9.997	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.896	-0.972	30.964	-9.563	-9.563	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.083	-0.030	30.948	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.034	-0.003	26.691	-0.432	-0.432	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.012	0.014	26.397	-0.466	-0.466	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.029	-0.014	27.479	-0.261	-0.261	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.070	-0.042	23.738	-0.636	-0.636	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.040	0.035	19.866	-0.625	-0.625	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.012	-0.007	23.381	-0.383	-0.383	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.034	-0.013	25.378	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.068	-0.052	21.025	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.026	-0.013	19.619	-0.653	-0.653	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.052	-0.004	21.811	-0.151	-0.151	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.055	-0.026	24.006	0.310	0.310	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.051	-0.026	26.675	0.193	0.193	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.037	0.012	29.635	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.025	0.039	29.493	0.354	0.354	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.039	-0.029	32.474	0.296	0.296	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.046	0.031	31.865	0.063	0.063	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.040	-0.022	35.127	0.284	0.284	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.012	0.009	37.531	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.052	-0.026	39.011	0.264	0.264	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.082	-0.044	40.898	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.038	0.010	41.917	0.171	0.171	0.000	0.000	0.000	0.000
62	A	62	ASP	0	-0.087	-0.105	43.865	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.015	-0.006	46.296	0.033	0.033	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.016	0.024	40.745	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.029	-0.023	40.919	0.082	0.082	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.050	0.039	35.093	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.066	-0.036	36.589	0.135	0.135	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.016	0.009	32.427	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.074	-0.067	31.979	0.223	0.223	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.049	-0.024	30.941	0.164	0.164	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.875	-0.922	27.256	-11.912	-11.912	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.027	0.014	23.369	0.088	0.088	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.079	-0.054	24.154	-0.705	-0.705	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.018	0.001	25.150	0.162	0.162	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.027	-0.020	27.492	-0.259	-0.259	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.693	-0.803	28.584	-10.331	-10.331	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.040	0.024	24.929	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.799	-0.836	24.353	-12.983	-12.983	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.014	0.000	26.643	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.811	-0.919	26.083	-11.428	-11.428	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.012	0.018	20.716	-0.343	-0.343	0.000	0.000	0.000	0.000
82	A	82	ASP	0	-0.050	-0.080	23.981	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.019	-0.015	26.624	0.111	0.111	0.000	0.000	0.000	0.000
84	A	84	GLU	0	-0.012	-0.027	23.031	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.014	0.006	20.447	-0.336	-0.336	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.020	0.014	22.986	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.000	-0.007	26.306	0.227	0.227	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.011	-0.008	22.522	0.193	0.193	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.055	-0.015	21.463	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.036	-0.014	25.448	0.282	0.282	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.035	0.023	27.550	0.345	0.345	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.006	-0.002	30.017	0.274	0.274	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.064	-0.019	32.648	0.364	0.364	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.840	0.922	34.211	7.958	7.958	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.048	0.018	29.811	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.014	-0.012	34.643	0.178	0.178	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.021	0.013	33.580	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.050	-0.062	36.092	0.217	0.217	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.063	0.037	34.425	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.005	-0.002	38.535	0.304	0.304	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.031	-0.023	39.159	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.024	0.022	35.162	0.121	0.121	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.046	-0.027	38.813	0.203	0.203	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.836	-0.931	41.240	-7.641	-7.641	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.051	-0.020	42.640	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.059	0.031	42.414	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.051	0.013	34.354	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.041	0.013	39.936	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.835	-0.867	42.548	-6.960	-6.960	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	0.012	39.391	0.062	0.062	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.000	0.005	37.381	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.033	-0.037	40.370	0.072	0.072	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.061	-0.049	43.373	0.154	0.154	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.004	-0.003	39.488	0.060	0.060	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.046	-0.023	40.564	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.041	-0.013	42.748	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.750	-0.834	43.643	-7.184	-7.184	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.024	-0.018	45.622	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.072	-0.048	45.893	0.100	0.100	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.062	-0.050	40.785	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.843	0.949	41.645	6.970	6.970	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.032	0.025	38.171	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.008	-0.020	37.642	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.035	-0.013	32.267	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.008	0.000	34.897	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.028	0.014	29.205	-0.241	-0.241	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.057	-0.035	30.959	0.244	0.244	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.031	0.004	26.352	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.009	0.000	28.454	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.002	-0.026	31.256	0.134	0.134	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.020	0.026	32.456	0.048	0.048	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.051	0.045	32.301	0.117	0.117	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.738	-0.840	34.186	-8.362	-8.362	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.911	-0.952	37.114	-8.261	-8.261	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.042	-0.024	36.686	0.177	0.177	0.000	0.000	0.000	0.000
136	A	136	TRP	0	-0.021	-0.003	35.839	0.323	0.323	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.016	-0.010	40.748	0.214	0.214	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.023	-0.003	44.049	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.031	-0.020	45.934	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.037	0.030	42.874	0.026	0.026	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.038	0.027	39.646	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.031	-0.021	42.660	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.022	-0.020	45.643	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.026	0.026	37.993	0.061	0.061	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.043	0.027	41.343	-0.234	-0.234	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.855	0.933	42.555	6.815	6.815	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.081	0.052	42.557	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.042	0.004	37.473	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.050	-0.007	41.229	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.889	-0.961	44.182	-6.791	-6.791	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.000	-0.002	40.356	0.045	0.045	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.021	-0.008	41.547	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.065	-0.035	42.578	0.050	0.050	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.044	-0.020	44.597	0.149	0.149	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.038	-0.001	42.524	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.019	-0.017	38.623	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.071	-0.044	33.775	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.005	0.000	34.933	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.026	-0.008	28.911	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.010	-0.005	30.409	0.132	0.132	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.020	0.025	25.953	-0.181	-0.181	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.022	-0.014	25.607	0.410	0.410	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.045	0.036	26.161	0.334	0.334	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.739	-0.854	22.273	-14.623	-14.623	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.036	-0.031	22.740	-0.296	-0.296	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.029	0.017	23.858	0.390	0.390	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.064	-0.042	24.728	0.484	0.484	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.025	-0.032	27.770	0.319	0.319	0.000	0.000	0.000	0.000
169	A	169	ASP	0	-0.061	-0.062	28.086	0.173	0.173	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.071	0.038	28.555	0.135	0.135	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.948	-0.965	29.437	-8.774	-8.774	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.045	-0.052	30.894	-0.383	-0.383	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.819	-0.899	33.815	-8.556	-8.556	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.077	-0.036	35.411	0.233	0.233	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.109	-0.046	35.794	0.105	0.105	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.024	0.001	29.406	-0.298	-0.298	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.807	0.884	31.989	9.347	9.347	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.012	0.030	30.792	-0.354	-0.354	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.755	-0.846	29.892	-10.003	-10.003	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.055	-0.016	31.961	0.141	0.141	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.092	0.024	33.179	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.002	0.005	30.595	0.169	0.169	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.031	0.002	32.555	0.053	0.053	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.010	-0.011	34.867	0.249	0.249	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.017	-0.004	36.280	-0.222	-0.222	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.036	-0.027	37.975	0.037	0.037	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.002	0.018	32.966	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.000	0.015	28.906	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.008	0.002	29.556	-0.235	-0.235	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.034	-0.009	25.165	-0.178	-0.178	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.070	0.017	23.681	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.038	-0.014	19.790	-0.270	-0.270	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.019	-0.046	16.287	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.924	0.964	6.663	33.025	33.025	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.011	-0.002	12.528	0.091	0.091	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.022	-0.012	6.890	-3.478	-3.478	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.070	0.039	9.832	2.088	2.088	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.036	-0.034	9.119	-3.417	-3.417	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.030	-0.023	10.868	2.118	2.118	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.033	0.013	13.728	1.386	1.386	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.906	0.967	13.969	21.674	21.674	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.064	0.035	13.796	-2.093	-2.093	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.118	-0.049	9.670	0.710	0.710	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.007	-0.016	8.105	-1.527	-1.527	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.736	-0.807	11.874	-19.650	-19.650	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.009	0.012	12.683	0.558	0.558	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.024	0.007	15.057	-0.123	-0.123	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.086	-0.016	14.984	-0.742	-0.742	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.008	-0.038	15.754	1.054	1.054	0.000	0.000	0.000	0.000
210	A	210	ASP	0	-0.130	-0.070	12.873	-1.657	-1.657	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.016	0.010	15.651	0.036	0.036	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.039	-0.045	18.977	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.932	-0.960	19.530	-14.062	-14.062	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.042	-0.016	16.817	-0.214	-0.214	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.029	0.026	17.500	-0.419	-0.419	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.008	-0.019	18.478	-0.859	-0.859	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.000	0.023	20.266	0.654	0.654	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.002	0.016	22.107	0.265	0.265	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.003	-0.010	25.482	-0.270	-0.270	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.012	-0.022	27.488	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.064	-0.024	30.228	0.055	0.055	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.070	-0.058	33.958	0.151	0.151	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.899	0.930	36.370	8.125	8.125	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.060	-0.012	39.382	0.286	0.286	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.012	-0.010	38.514	0.299	0.299	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.002	-0.001	40.219	-0.133	-0.133	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.011	0.012	37.343	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.006	-0.004	38.267	0.238	0.238	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.043	0.019	40.177	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	230	TRP	0	-0.055	-0.022	34.835	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.014	-0.011	33.657	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.951	-0.963	36.939	-7.487	-7.487	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.058	-0.040	37.483	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	0.001	32.937	-0.169	-0.169	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.049	-0.024	31.370	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.030	0.036	33.017	-0.221	-0.221	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.033	-0.001	31.384	0.285	0.285	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.010	-0.013	34.573	0.091	0.091	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.015	-0.001	35.088	-0.248	-0.248	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.006	-0.004	32.663	0.210	0.210	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.018	0.000	34.702	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.016	-0.018	37.445	0.131	0.131	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.035	-0.008	40.553	0.148	0.148	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.025	-0.006	39.210	0.132	0.132	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.042	-0.019	40.289	0.060	0.060	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.012	0.003	39.195	-0.281	-0.281	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.026	0.010	38.630	0.208	0.208	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.745	0.847	33.172	9.396	9.396	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.039	0.023	33.166	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.023	0.010	29.006	0.077	0.077	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.036	0.014	25.140	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.751	-0.838	28.442	-9.721	-9.721	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.025	0.001	25.443	0.043	0.043	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.018	0.020	21.264	0.099	0.099	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.025	0.004	19.307	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.041	-0.017	13.340	-0.621	-0.621	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.054	0.045	15.970	0.875	0.875	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.746	-0.835	11.653	-25.343	-25.343	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.029	0.013	12.949	-1.384	-1.384	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.064	-0.029	8.943	-1.263	-1.263	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.089	-0.054	7.675	-5.479	-5.479	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.049	0.051	9.858	1.690	1.690	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.048	-0.060	12.890	-1.088	-1.088	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.956	-0.984	12.423	-23.269	-23.269	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.036	-0.017	15.868	0.897	0.897	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.035	-0.018	19.587	-0.345	-0.345	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.015	0.036	21.935	0.418	0.418	0.000	0.000	0.000	0.000
268	A	268	ASP	0	-0.043	-0.063	24.399	-0.154	-0.154	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.018	-0.004	26.902	0.136	0.136	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.974	-0.983	21.947	-14.190	-14.190	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.018	-0.012	18.390	-0.122	-0.122	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.005	-0.004	17.293	-0.695	-0.695	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.012	-0.012	12.115	-0.409	-0.409	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.010	0.020	15.458	0.023	0.023	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	-0.019	16.409	-0.940	-0.940	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.050	0.040	17.339	0.850	0.850	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.092	-0.099	20.096	-0.068	-0.068	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.022	-0.038	22.375	0.243	0.243	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.042	0.028	19.870	0.365	0.365	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.047	-0.025	20.377	0.097	0.097	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.015	0.013	22.866	0.312	0.312	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.000	0.001	24.488	0.311	0.311	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.012	0.007	20.072	0.238	0.238	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.008	-0.025	22.361	0.194	0.194	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	0.013	26.404	0.447	0.447	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.033	0.013	26.345	0.409	0.409	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.041	-0.004	25.615	0.245	0.245	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.017	-0.002	28.162	0.356	0.356	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.001	0.012	31.365	0.382	0.382	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.840	0.904	25.743	12.327	12.327	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.007	0.002	30.444	0.297	0.297	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.023	0.007	33.874	0.312	0.312	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.022	-0.002	33.859	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.905	0.957	34.959	9.000	9.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.011	-0.015	36.784	0.207	0.207	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.054	-0.009	39.364	0.237	0.237	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.867	0.942	39.704	8.369	8.369	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.041	0.021	39.101	-0.214	-0.214	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.028	-0.030	34.960	0.196	0.196	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.020	0.034	38.444	0.099	0.099	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.028	-0.026	37.374	-0.184	-0.184	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.056	0.016	32.637	0.096	0.096	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.030	-0.022	34.163	-0.203	-0.203	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.013	-0.016	35.739	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.020	0.003	36.675	0.058	0.058	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.005	0.002	30.903	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	307	TYR	0	0.025	-0.023	32.220	-0.233	-0.233	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.088	-0.028	34.540	0.210	0.210	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.027	0.000	32.393	0.170	0.170	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.016	-0.015	32.416	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.058	0.023	29.287	-0.231	-0.231	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.918	-0.953	27.069	-11.077	-11.077	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.036	-0.012	27.100	-0.323	-0.323	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.020	0.004	25.254	-0.158	-0.158	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.038	-0.016	17.206	-0.218	-0.218	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.813	-0.911	21.843	-13.049	-13.049	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.055	-0.008	17.578	-0.783	-0.783	0.000	0.000	0.000	0.000
318	A	318	THR	0	0.018	0.007	19.378	0.205	0.205	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.941	-0.966	14.213	-19.819	-19.819	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.039	0.009	17.221	-0.857	-0.857	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.024	-0.026	18.164	0.990	0.990	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.031	0.007	20.041	-0.574	-0.574	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.784	-0.889	22.494	-11.512	-11.512	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.013	0.016	21.256	-0.625	-0.625	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.000	0.012	23.901	0.237	0.237	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.074	-0.051	26.636	0.346	0.346	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.945	0.966	22.160	12.703	12.703	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.036	-0.012	25.577	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.073	-0.032	21.938	-0.516	-0.516	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.040	0.016	25.008	0.079	0.079	0.000	0.000	0.000	0.000
331	A	331	TYR	0	0.042	0.036	26.243	0.227	0.227	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.009	-0.025	22.617	-0.792	-0.792	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.028	0.017	20.641	0.402	0.402	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.057	-0.035	22.789	0.160	0.160	0.000	0.000	0.000	0.000
335	A	335	PRO	0	-0.052	-0.034	24.152	0.046	0.046	0.000	0.000	0.000	0.000
336	A	336	GLY	0	-0.043	-0.013	25.674	0.527	0.527	0.000	0.000	0.000	0.000
337	A	337	TRP	0	-0.003	0.012	26.435	-0.221	-0.221	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.744	-0.852	23.621	-13.040	-13.040	0.000	0.000	0.000	0.000
339	A	339	PRO	0	-0.009	-0.020	26.995	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	340	CYS	0	-0.122	-0.047	22.080	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.001	-0.042	20.193	-0.411	-0.411	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.018	0.034	23.452	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.061	-0.053	26.548	0.011	0.011	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.025	0.028	22.783	-0.086	-0.086	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.002	-0.025	19.197	0.442	0.442	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.054	-0.020	22.273	0.279	0.279	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.000	0.004	22.683	-0.471	-0.471	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.034	0.008	24.677	0.640	0.640	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.040	-0.030	26.039	0.639	0.639	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.827	0.912	26.206	12.390	12.390	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.051	0.022	28.927	0.422	0.422	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.021	-0.018	30.680	0.380	0.380	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.027	-0.023	32.281	0.378	0.378	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.042	-0.020	33.639	0.307	0.307	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.052	-0.027	33.995	0.211	0.211	0.000	0.000	0.000	0.000
356	A	356	LEU	-1	-0.993	-0.972	36.546	-7.776	-7.776	0.000	0.000	0.000	0.000

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