FMO DATABASE

FMODB ID: 97VL2

Calculation Name: 5T50-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol

Ligand 3-letter code: CA | EDO

Ligand of Interest (LOI):

PDB ID: 5T50

Chain ID: A

ChEMBL ID:

UniProt ID: P86993

Base Structure: X-ray

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2902939.707127
FMO2-HF: Nuclear repulsion	2815273.730844
FMO2-HF: Total energy	-87665.976282
FMO2-MP2: Total energy	-87929.355287

3D Structure

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:SER)

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

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.
-164.987	-170.941	39.309	-17.869	-15.483	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.873

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	LEU	0	0.005	0.011	3.826	3.154	4.608	-0.010	-0.597	-0.847	-0.001
54	A	54	PHE	0	0.009	0.010	2.821	-2.426	-0.602	0.511	-0.847	-1.487	0.007
55	A	55	GLN	0	0.001	-0.011	1.665	-24.444	-32.278	21.731	-8.012	-5.886	-0.032
56	A	56	LEU	0	0.020	-0.003	2.010	-30.362	-30.937	6.709	-3.322	-2.812	-0.039
57	A	57	ARG	1	0.936	0.975	4.588	43.039	43.148	-0.001	-0.013	-0.094	0.000
58	A	58	ASP	-1	-0.875	-0.921	3.495	-55.333	-54.783	0.007	-0.252	-0.305	-0.002
59	A	59	THR	0	-0.021	-0.012	1.879	-30.649	-32.970	10.365	-4.398	-3.645	-0.047
60	A	60	SER	0	0.025	0.026	4.046	9.063	9.296	-0.001	-0.131	-0.101	-0.001
225	A	225	SER	0	-0.013	-0.030	3.950	5.537	6.034	-0.001	-0.281	-0.214	0.000
227	A	227	SER	0	-0.017	-0.035	4.574	-8.066	-7.957	-0.001	-0.016	-0.092	0.000
4	A	4	SER	0	-0.041	-0.022	6.201	1.650	1.650	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.024	0.018	9.797	0.891	0.891	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.008	-0.030	13.190	0.164	0.164	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.012	0.005	15.300	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.004	-0.015	19.758	0.245	0.245	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	-0.001	22.904	0.146	0.146	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.012	-0.018	19.120	-0.584	-0.584	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.083	-0.049	23.950	0.197	0.197	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.038	-0.023	21.961	0.247	0.247	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.018	-0.032	20.860	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.892	18.905	-14.033	-14.033	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.849	-0.912	13.868	-19.643	-19.643	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.060	0.003	14.969	-1.106	-1.106	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.033	-0.019	16.043	0.926	0.926	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.028	-0.001	17.970	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.026	0.012	19.216	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	0.013	22.808	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.028	-0.037	26.071	0.166	0.166	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.012	0.018	23.743	0.204	0.204	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.064	-0.040	25.628	0.153	0.153	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.073	0.041	24.548	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.870	0.932	26.519	10.692	10.692	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.008	0.005	29.261	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.813	-0.886	27.404	-10.515	-10.515	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.040	-0.014	25.663	-0.366	-0.366	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.005	0.002	19.739	0.138	0.138	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.025	-0.016	24.373	0.131	0.131	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.016	-0.007	22.407	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.015	-0.015	25.785	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.014	0.019	29.135	0.132	0.132	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.028	0.013	32.017	0.079	0.079	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.825	-0.924	35.412	-7.816	-7.816	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.004	-0.011	38.556	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.082	-0.031	40.887	0.223	0.223	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.006	0.009	38.428	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.054	-0.032	38.679	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.036	-0.011	35.292	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.029	-0.003	34.995	0.241	0.241	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.958	0.986	34.979	7.509	7.509	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.020	0.005	34.223	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.876	0.945	31.059	9.054	9.054	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.092	0.039	26.230	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.006	0.009	24.755	0.260	0.260	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.784	0.887	19.135	14.738	14.738	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.031	0.021	19.679	0.461	0.461	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.026	-0.013	14.292	-0.290	-0.290	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.016	0.021	9.646	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.035	-0.045	12.062	-0.347	-0.347	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.007	0.009	7.421	2.029	2.029	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.038	-0.023	6.350	-1.115	-1.115	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.037	-0.031	6.061	-4.508	-4.508	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.018	-0.023	8.225	3.184	3.184	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.046	-0.035	11.763	-0.759	-0.759	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.015	-0.005	13.903	1.202	1.202	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.034	0.007	17.678	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.017	0.035	20.122	0.351	0.351	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.006	-0.006	23.824	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.015	25.819	0.385	0.385	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.013	0.009	28.150	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.945	0.974	30.982	8.808	8.808	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.013	0.009	34.249	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.034	-0.034	36.451	0.125	0.125	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.008	-0.005	39.655	0.227	0.227	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.056	0.016	39.847	-0.262	-0.262	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.041	-0.012	39.560	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.046	-0.010	35.018	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.030	0.028	33.644	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.828	-0.955	30.023	-9.630	-9.630	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.068	0.047	28.434	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.083	-0.058	21.852	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.023	0.015	20.227	0.082	0.082	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.006	0.014	14.872	0.029	0.029	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.050	-0.045	15.713	0.114	0.114	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.050	0.027	9.341	-0.820	-0.820	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.022	0.003	12.210	1.355	1.355	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.030	0.023	11.331	-1.652	-1.652	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.003	-0.015	9.422	1.323	1.323	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.907	-0.948	12.209	-17.508	-17.508	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.046	-0.011	15.270	1.264	1.264	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.006	0.002	17.186	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.051	-0.035	20.525	-0.247	-0.247	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.904	0.975	21.097	14.588	14.588	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.817	0.899	25.049	10.241	10.241	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.021	-0.014	27.672	-0.335	-0.335	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.034	0.007	29.995	0.089	0.089	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.092	0.041	29.449	-0.377	-0.377	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.026	-0.009	27.470	-0.205	-0.205	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.013	0.001	24.586	-0.604	-0.604	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.038	0.044	23.985	-0.525	-0.525	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.053	-0.016	19.170	-0.630	-0.630	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.008	0.007	21.648	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.723	-0.874	24.910	-10.733	-10.733	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.025	-0.001	28.101	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.042	-0.021	31.341	0.079	0.079	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.040	-0.020	26.467	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.022	0.020	26.324	-0.393	-0.393	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.025	0.024	26.242	-0.366	-0.366	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.008	0.000	26.638	-0.290	-0.290	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.042	0.010	22.441	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.009	-0.005	21.738	-0.674	-0.674	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.060	-0.021	23.548	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.093	-0.047	20.674	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.936	0.978	13.095	22.252	22.252	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	-0.003	15.374	-0.702	-0.702	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.014	13.645	0.826	0.826	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.019	-0.010	15.147	-0.752	-0.752	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.009	0.009	16.891	0.368	0.368	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.847	-0.892	19.367	-12.509	-12.509	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.015	-0.020	20.891	0.185	0.185	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.794	-0.888	25.787	-10.481	-10.481	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.059	-0.091	28.711	0.267	0.267	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.032	-0.023	32.126	0.590	0.590	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.033	0.004	33.061	-0.134	-0.134	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.015	-0.028	32.603	0.060	0.060	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.065	-0.049	34.987	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.874	-0.911	34.437	-8.820	-8.820	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.029	-0.026	30.214	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.888	0.944	32.336	8.825	8.825	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.717	-0.849	30.652	-10.534	-10.534	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.019	-0.012	31.079	0.375	0.375	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.963	0.982	34.197	7.710	7.710	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.042	-0.031	32.551	0.208	0.208	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.879	0.957	32.774	8.493	8.493	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.833	0.907	28.022	10.666	10.666	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.037	0.035	24.085	-0.114	-0.114	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.014	-0.006	24.221	0.361	0.361	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.018	0.007	18.407	-0.523	-0.523	0.000	0.000	0.000	0.000
138	A	138	ASP	0	-0.021	-0.055	19.891	0.705	0.705	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.039	0.005	17.264	-1.037	-1.037	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.008	0.003	17.496	0.186	0.186	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.016	-0.002	20.265	0.691	0.691	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.009	0.010	23.192	-0.469	-0.469	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.043	-0.016	25.534	0.328	0.328	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.014	24.010	-0.224	-0.224	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.049	-0.015	20.746	0.439	0.439	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.918	0.970	22.817	12.432	12.432	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.024	0.011	24.320	-0.287	-0.287	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.019	-0.013	26.993	0.333	0.333	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.903	0.955	29.231	8.550	8.550	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.001	-0.002	28.892	-0.223	-0.223	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.046	0.009	31.653	0.411	0.411	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.805	-0.898	34.679	-8.634	-8.634	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.877	0.937	36.980	8.436	8.436	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.744	-0.843	32.071	-9.533	-9.533	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.019	0.018	32.147	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.051	-0.038	33.673	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.042	-0.029	33.611	0.174	0.174	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.879	0.938	34.505	8.330	8.330	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.009	0.008	32.689	0.029	0.029	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.005	-0.002	28.029	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.007	0.022	27.441	0.080	0.080	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.004	-0.011	22.860	-0.319	-0.319	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.005	0.000	20.640	0.313	0.313	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.041	0.045	18.183	-1.084	-1.084	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.006	-0.016	14.105	0.664	0.664	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.014	12.338	-1.054	-1.054	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.058	-0.043	8.103	1.309	1.309	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.753	-0.844	9.779	-25.235	-25.235	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.067	0.019	8.044	0.836	0.836	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.030	-0.002	9.038	0.697	0.697	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.081	-0.082	12.099	0.964	0.964	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.853	0.933	11.096	26.723	26.723	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.012	0.007	13.487	1.241	1.241	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.010	0.018	13.092	-1.385	-1.385	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.017	-0.019	14.923	1.941	1.941	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.013	0.013	16.552	-0.943	-0.943	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.018	-0.009	19.240	0.781	0.781	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.005	-0.001	21.804	-0.366	-0.366	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.013	0.001	24.513	0.313	0.313	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.052	0.030	27.361	-0.251	-0.251	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.013	0.002	30.504	0.115	0.115	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.917	-0.959	32.980	-8.134	-8.134	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.014	-0.011	33.901	0.290	0.290	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.038	-0.017	32.415	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.019	-0.025	28.443	-0.484	-0.484	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.086	-0.061	26.488	0.358	0.358	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.035	0.010	23.020	-0.472	-0.472	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.083	-0.023	21.924	0.500	0.500	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.031	-0.006	19.625	-0.429	-0.429	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.017	-0.021	18.332	1.256	1.256	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.031	0.027	17.369	-0.928	-0.928	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.027	-0.024	14.267	0.882	0.882	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.784	-0.880	11.845	-26.946	-26.946	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.012	-0.017	9.537	0.798	0.798	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.007	0.004	7.999	-1.830	-1.830	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.939	-0.965	9.176	-20.267	-20.267	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.051	-0.024	12.780	1.102	1.102	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.082	-0.060	8.909	1.923	1.923	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.020	0.027	8.424	-3.958	-3.958	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.035	-0.032	7.717	0.207	0.207	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.881	-0.922	5.927	-41.114	-41.114	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.052	-0.027	6.478	4.433	4.433	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.918	0.984	7.402	18.337	18.337	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.039	0.013	9.999	0.270	0.270	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.030	0.005	11.743	0.571	0.571	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.004	0.011	15.432	0.120	0.120	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.041	-0.051	19.027	0.116	0.116	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.043	0.028	21.618	0.092	0.092	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.023	-0.019	25.351	0.029	0.029	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.011	0.022	28.550	0.143	0.143	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.090	0.034	32.386	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.084	-0.084	34.788	0.333	0.333	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.031	-0.013	36.388	-0.090	-0.090	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.696	-0.815	30.749	-10.096	-10.096	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.024	-0.008	30.875	0.071	0.071	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.011	0.012	26.846	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.042	-0.017	26.989	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.004	0.004	20.692	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.011	-0.016	24.157	-0.129	-0.129	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.002	0.001	22.406	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.023	-0.038	13.565	0.120	0.120	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.006	0.024	15.781	-0.208	-0.208	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.012	0.015	6.663	1.038	1.038	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.003	0.001	9.675	0.820	0.820	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	-0.010	5.568	0.513	0.513	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.080	-0.046	5.481	4.559	4.559	0.000	0.000	0.000	0.000
229	A	229	ASN	-1	-0.927	-0.928	7.382	-25.693	-25.693	0.000	0.000	0.000	0.000

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