FMO DATABASE

FMODB ID: 8GYMY

Calculation Name: 1XC3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: platinum (ii) ion

Ligand 3-letter code: PT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XC3

Chain ID: A

ChEMBL ID:

UniProt ID: O05510

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4031285.811665
FMO2-HF: Nuclear repulsion	3919096.01366
FMO2-HF: Total energy	-112189.798005
FMO2-MP2: Total energy	-112517.134642

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-141.213	-134.857	2.292	-4.307	-4.339	-0.042

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.920

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	2	LEU	0	0.017	0.034	3.817	1.405	3.069	-0.026	-0.730	-0.908	-0.001
19	A	18	ARG	1	0.862	0.933	3.386	48.533	49.058	0.004	-0.241	-0.288	-0.001
20	A	19	GLU	-1	-0.843	-0.928	4.395	-37.337	-37.063	-0.001	-0.028	-0.245	0.000
51	A	50	LEU	0	-0.038	-0.018	5.010	-9.828	-9.828	-0.001	-0.003	0.005	0.000
52	A	51	GLN	0	-0.016	-0.025	2.423	-30.480	-26.698	2.318	-3.296	-2.803	-0.040
53	A	52	ALA	0	0.057	0.038	5.348	4.075	4.118	-0.001	-0.001	-0.041	0.000
289	A	288	LEU	0	-0.033	-0.022	4.584	-0.673	-0.605	-0.001	-0.008	-0.059	0.000
4	A	3	GLY	0	0.054	0.025	6.630	1.711	1.711	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.029	0.008	10.231	0.355	0.355	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.003	-0.017	13.288	0.765	0.765	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.832	-0.921	16.860	-14.499	-14.499	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.004	0.005	19.806	0.442	0.442	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.088	0.042	22.506	0.439	0.439	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.020	0.016	25.839	0.118	0.118	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.048	-0.034	28.968	0.436	0.436	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.833	0.910	24.643	12.969	12.969	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.050	0.031	20.918	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.016	-0.010	18.670	0.317	0.317	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.053	-0.011	16.355	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.042	0.016	13.965	0.662	0.662	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.036	0.027	8.289	-1.330	-1.330	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.061	0.016	8.507	2.239	2.239	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.884	-0.920	6.425	-27.255	-27.255	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.023	0.013	9.184	2.412	2.412	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.073	-0.059	9.311	2.206	2.206	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.033	-0.017	10.033	-2.815	-2.815	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.081	-0.043	6.893	0.055	0.055	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.813	-0.895	11.453	-19.128	-19.128	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.868	0.932	14.055	15.484	15.484	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.007	0.024	16.778	1.052	1.052	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.795	-0.900	19.601	-13.549	-13.549	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.027	-0.020	20.816	0.648	0.648	0.000	0.000	0.000	0.000
31	A	30	PRO	0	-0.008	-0.010	25.575	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.026	-0.011	27.052	-0.231	-0.231	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.912	0.975	28.382	10.633	10.633	0.000	0.000	0.000	0.000
34	A	33	MET	0	0.027	0.022	30.719	0.126	0.126	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.017	0.014	27.358	-0.314	-0.314	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.817	-0.906	26.226	-11.524	-11.524	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.856	-0.946	26.102	-10.614	-10.614	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.079	-0.051	24.223	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.034	0.001	20.803	-0.631	-0.631	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.816	-0.883	21.225	-14.470	-14.470	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.880	0.942	21.437	11.954	11.954	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.013	-0.011	16.901	-0.502	-0.502	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.004	0.009	17.024	-1.322	-1.322	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.025	-0.034	16.914	-1.405	-1.405	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.108	-0.056	14.506	-0.645	-0.645	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.007	-0.032	12.554	-1.180	-1.180	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.054	-0.024	12.380	-1.707	-1.707	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.034	-0.004	13.405	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.022	-0.016	8.476	-1.901	-1.901	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.003	0.005	5.618	2.573	2.573	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.008	0.001	8.089	-1.689	-1.689	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.024	0.022	10.996	0.777	0.777	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.050	-0.025	13.616	0.204	0.204	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.035	0.012	17.350	0.270	0.270	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.074	-0.050	19.709	0.100	0.100	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.003	0.005	23.063	0.420	0.420	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.005	0.005	26.669	-0.214	-0.214	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.023	-0.017	29.105	0.230	0.230	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.011	-0.005	25.218	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.774	-0.830	27.382	-10.652	-10.652	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.055	-0.061	22.768	-0.995	-0.995	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.814	-0.874	24.717	-11.180	-11.180	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.932	0.950	19.350	14.601	14.601	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.062	-0.040	24.205	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.029	-0.038	27.328	0.435	0.435	0.000	0.000	0.000	0.000
69	A	68	GLN	0	-0.046	-0.032	27.275	-0.343	-0.343	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.054	-0.040	28.418	0.063	0.063	0.000	0.000	0.000	0.000
71	A	70	TYR	0	-0.020	0.013	20.167	-0.519	-0.519	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.019	-0.007	22.477	-0.351	-0.351	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.064	-0.032	23.347	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.025	0.009	26.370	0.044	0.044	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.030	0.009	28.711	0.318	0.318	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.044	-0.035	31.848	0.415	0.415	0.000	0.000	0.000	0.000
77	A	76	THR	0	0.061	0.027	31.531	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.003	0.007	34.110	0.152	0.152	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.814	0.914	31.157	10.277	10.277	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.046	0.008	33.970	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.012	0.001	33.098	-0.223	-0.223	0.000	0.000	0.000	0.000
82	A	81	TRP	0	0.006	-0.015	25.154	-0.298	-0.298	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.922	0.972	29.974	8.523	8.523	0.000	0.000	0.000	0.000
84	A	83	HIS	0	-0.020	-0.014	30.985	0.144	0.144	0.000	0.000	0.000	0.000
85	A	84	TYR	0	-0.006	0.016	24.558	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.046	0.023	25.716	-0.289	-0.289	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.001	-0.006	20.272	-0.526	-0.526	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.013	0.013	17.619	-0.567	-0.567	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.022	-0.021	19.334	-0.750	-0.750	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.008	-0.012	21.124	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.016	0.001	15.526	-0.371	-0.371	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.946	0.981	16.325	15.001	15.001	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.007	0.011	17.220	-0.772	-0.772	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.909	-0.946	18.626	-14.799	-14.799	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.069	-0.039	13.129	-0.724	-0.724	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.811	0.908	13.415	15.759	15.759	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.002	0.026	8.768	-0.861	-0.861	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.026	0.012	9.481	1.680	1.680	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.015	-0.009	11.204	-1.327	-1.327	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.013	0.013	13.544	1.189	1.189	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.018	-0.015	15.186	0.073	0.073	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.034	0.019	18.611	0.614	0.614	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.046	0.030	20.885	-0.234	-0.234	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.848	-0.925	21.468	-12.907	-12.907	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.032	-0.027	21.746	-0.444	-0.444	0.000	0.000	0.000	0.000
106	A	105	ASN	0	-0.018	-0.013	21.291	0.281	0.281	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.007	0.012	17.575	-0.437	-0.437	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.009	-0.008	18.360	-0.491	-0.491	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.002	0.002	20.614	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.007	-0.003	15.561	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.025	0.013	16.074	-0.625	-0.625	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.739	-0.893	17.137	-13.820	-13.820	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.010	0.007	17.960	0.164	0.164	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.006	0.013	12.306	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.082	-0.060	11.120	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	115	GLY	0	-0.049	-0.014	16.944	0.311	0.311	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.841	-0.962	20.602	-11.532	-11.532	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.022	-0.010	22.386	0.494	0.494	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.904	0.978	16.124	16.908	16.908	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.025	-0.016	20.580	0.388	0.388	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.020	0.013	22.162	0.513	0.513	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.817	-0.889	22.567	-11.492	-11.492	0.000	0.000	0.000	0.000
123	A	122	SER	0	-0.025	-0.019	24.311	0.120	0.120	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.036	-0.010	23.200	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.000	0.004	26.484	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.058	0.031	23.518	0.119	0.119	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.007	-0.003	26.433	0.089	0.089	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.041	-0.016	27.183	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.078	0.023	29.186	0.219	0.219	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.007	-0.011	32.131	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.041	-0.029	32.736	0.246	0.246	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.045	0.022	33.158	0.280	0.280	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.053	-0.014	32.689	-0.146	-0.146	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.022	0.023	29.713	0.125	0.125	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.001	-0.024	28.212	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.024	0.026	24.901	0.035	0.035	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.003	-0.005	25.775	0.056	0.056	0.000	0.000	0.000	0.000
138	A	137	ILE	0	-0.034	-0.012	20.628	-0.319	-0.319	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.039	0.004	24.446	0.461	0.461	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.907	-0.950	25.269	-10.762	-10.762	0.000	0.000	0.000	0.000
141	A	140	GLY	0	-0.007	-0.005	21.844	-0.315	-0.315	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.889	0.943	20.313	12.046	12.046	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.002	0.002	19.339	0.378	0.378	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.024	-0.002	22.661	0.176	0.176	0.000	0.000	0.000	0.000
145	A	144	GLN	0	0.019	0.013	25.078	-0.255	-0.255	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.009	0.009	27.004	0.101	0.101	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.023	-0.022	30.152	-0.163	-0.163	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.006	-0.010	30.659	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	148	HIS	0	0.013	0.027	26.846	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	149	PRO	0	-0.004	-0.006	27.820	0.403	0.403	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.830	-0.929	30.298	-10.001	-10.001	0.000	0.000	0.000	0.000
152	A	151	MET	0	0.014	0.018	30.121	0.339	0.339	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.053	0.046	33.798	0.247	0.247	0.000	0.000	0.000	0.000
154	A	153	HIS	1	0.777	0.863	35.021	8.886	8.886	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.016	0.034	37.503	0.185	0.185	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.035	-0.025	39.977	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.000	0.007	41.296	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.930	0.964	44.345	6.451	6.451	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.857	0.881	47.256	6.308	6.308	0.000	0.000	0.000	0.000
160	A	159	HIS	0	0.016	0.010	48.619	0.087	0.087	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.035	-0.021	50.297	0.021	0.021	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.864	-0.929	53.487	-5.663	-5.663	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.791	-0.847	48.214	-6.629	-6.629	0.000	0.000	0.000	0.000
164	A	163	VAL	0	0.014	0.008	51.762	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.044	-0.001	44.931	0.027	0.027	0.000	0.000	0.000	0.000
166	A	165	GLN	0	0.046	0.017	49.275	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLY	0	0.003	0.014	45.788	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.881	0.938	41.310	7.583	7.583	0.000	0.000	0.000	0.000
169	A	168	CYS	0	-0.065	0.002	40.775	-0.159	-0.159	0.000	0.000	0.000	0.000
170	A	169	PRO	0	-0.008	-0.010	40.191	0.168	0.168	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.004	-0.016	38.048	0.031	0.031	0.000	0.000	0.000	0.000
172	A	171	HIS	0	0.082	0.022	39.398	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.065	0.052	44.286	0.142	0.142	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.829	-0.915	44.527	-6.802	-6.802	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.053	0.003	39.579	0.013	0.013	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.074	0.022	35.442	0.013	0.013	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.814	-0.919	35.405	-8.801	-8.801	0.000	0.000	0.000	0.000
178	A	177	GLY	0	-0.036	-0.015	38.473	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.016	-0.003	41.884	0.152	0.152	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.055	0.028	39.151	0.122	0.122	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.017	0.003	36.937	-0.198	-0.198	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.025	0.007	36.705	0.200	0.200	0.000	0.000	0.000	0.000
183	A	182	PRO	0	-0.042	-0.039	37.196	0.211	0.211	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.010	0.005	40.389	0.205	0.205	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.013	0.004	39.366	0.215	0.215	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.902	-0.966	41.551	-7.535	-7.535	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.082	-0.046	43.947	0.173	0.173	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.747	0.871	44.127	7.135	7.135	0.000	0.000	0.000	0.000
189	A	188	TRP	0	0.018	-0.005	45.321	0.203	0.203	0.000	0.000	0.000	0.000
190	A	189	GLY	0	-0.015	0.009	48.100	0.082	0.082	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.893	0.944	46.014	6.635	6.635	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.946	0.990	40.627	7.591	7.591	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.033	0.016	38.666	0.112	0.112	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.055	-0.035	39.358	-0.220	-0.220	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.902	-0.949	41.307	-7.132	-7.132	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.036	0.002	43.639	0.197	0.197	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.081	-0.037	41.013	0.031	0.031	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.867	-0.941	43.343	-6.797	-6.797	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.036	-0.012	46.868	0.143	0.143	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.025	0.008	46.595	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.055	0.016	46.664	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.030	-0.006	43.396	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	202	TRP	0	-0.005	-0.029	40.028	-0.232	-0.232	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.893	-0.932	42.947	-6.567	-6.567	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.030	-0.009	45.388	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.821	-0.927	38.851	-8.053	-8.053	0.000	0.000	0.000	0.000
207	A	206	GLY	0	-0.001	-0.011	40.540	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	207	TYR	0	-0.033	-0.011	41.620	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	208	TYR	0	-0.037	-0.061	41.955	0.016	0.016	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.006	-0.008	36.302	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.014	0.008	38.694	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.018	-0.014	40.718	0.006	0.006	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.012	0.000	37.599	0.006	0.006	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.023	-0.020	34.305	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.034	0.025	37.494	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.026	-0.009	39.391	0.087	0.087	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.020	-0.043	34.167	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	217	ILE	0	0.008	0.007	35.606	-0.154	-0.154	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.007	-0.005	37.022	0.013	0.013	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.085	-0.028	36.136	0.070	0.070	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.051	-0.044	31.117	-0.115	-0.115	0.000	0.000	0.000	0.000
222	A	221	ALA	0	-0.005	0.025	33.243	-0.176	-0.176	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.024	0.008	29.743	-0.150	-0.150	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.916	0.922	28.534	10.394	10.394	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.856	0.935	26.541	10.676	10.676	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.023	-0.005	28.763	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	226	ILE	0	-0.002	0.008	24.918	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.009	-0.005	28.064	0.048	0.048	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.053	0.014	27.311	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.005	0.005	28.028	0.288	0.288	0.000	0.000	0.000	0.000
231	A	230	GLY	0	-0.052	-0.039	29.570	0.105	0.105	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.004	0.000	32.253	0.160	0.160	0.000	0.000	0.000	0.000
233	A	232	MET	0	0.015	0.024	31.397	0.293	0.293	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.035	-0.015	30.099	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	234	GLN	0	0.005	0.036	33.475	0.203	0.203	0.000	0.000	0.000	0.000
236	A	235	LYS	1	0.971	0.973	32.347	9.637	9.637	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.044	0.012	36.602	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.019	0.018	36.841	0.148	0.148	0.000	0.000	0.000	0.000
239	A	238	PHE	0	0.006	0.009	31.702	0.102	0.102	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.037	-0.019	37.788	0.161	0.161	0.000	0.000	0.000	0.000
241	A	240	TYR	0	0.012	0.012	41.114	0.114	0.114	0.000	0.000	0.000	0.000
242	A	241	ILE	0	0.000	-0.001	36.670	0.120	0.120	0.000	0.000	0.000	0.000
243	A	242	TYR	0	-0.023	-0.022	34.606	0.141	0.141	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.039	-0.012	40.933	0.280	0.280	0.000	0.000	0.000	0.000
245	A	244	TYR	0	-0.035	-0.031	43.478	0.190	0.190	0.000	0.000	0.000	0.000
246	A	245	VAL	0	0.035	0.023	38.960	0.110	0.110	0.000	0.000	0.000	0.000
247	A	246	PRO	0	0.060	0.033	42.216	0.099	0.099	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.878	0.950	44.537	6.627	6.627	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.060	-0.030	43.913	0.130	0.130	0.000	0.000	0.000	0.000
250	A	249	MET	0	0.004	0.000	40.754	0.010	0.010	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.052	-0.020	45.448	0.054	0.054	0.000	0.000	0.000	0.000
252	A	251	SER	0	0.012	0.004	46.487	0.081	0.081	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.065	-0.017	45.118	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.042	-0.029	40.495	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.933	-0.960	43.036	-6.928	-6.928	0.000	0.000	0.000	0.000
256	A	255	PHE	0	0.012	0.003	38.065	-0.101	-0.101	0.000	0.000	0.000	0.000
257	A	256	SER	0	0.019	0.011	38.336	0.058	0.058	0.000	0.000	0.000	0.000
258	A	257	GLU	-1	-0.882	-0.952	34.067	-8.566	-8.566	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.052	-0.045	37.004	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.041	-0.043	39.771	0.202	0.202	0.000	0.000	0.000	0.000
261	A	260	ASP	-1	-0.952	-0.961	41.867	-7.073	-7.073	0.000	0.000	0.000	0.000
262	A	261	ASP	-1	-0.859	-0.911	36.524	-8.072	-8.072	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.046	-0.020	36.206	-0.308	-0.308	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.028	-0.031	35.874	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.900	-0.946	32.328	-9.362	-9.362	0.000	0.000	0.000	0.000
266	A	265	TYR	0	-0.057	-0.028	31.265	-0.345	-0.345	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.017	-0.006	31.576	-0.264	-0.264	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.036	0.032	28.211	0.168	0.168	0.000	0.000	0.000	0.000
269	A	268	PRO	0	0.010	-0.002	28.804	-0.134	-0.134	0.000	0.000	0.000	0.000
270	A	269	PRO	0	-0.032	-0.012	23.652	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.964	0.997	20.883	13.683	13.683	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.068	-0.028	17.179	-0.331	-0.331	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.004	0.000	20.849	-0.209	-0.209	0.000	0.000	0.000	0.000
274	A	273	SER	0	-0.068	-0.051	23.554	-0.144	-0.144	0.000	0.000	0.000	0.000
275	A	274	ASN	0	0.001	-0.002	18.389	-0.268	-0.268	0.000	0.000	0.000	0.000
276	A	275	ALA	0	0.039	0.030	18.293	-0.882	-0.882	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.051	0.030	18.298	-0.563	-0.563	0.000	0.000	0.000	0.000
278	A	277	ILE	0	-0.040	-0.016	15.649	-0.819	-0.819	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.020	0.025	13.353	-1.360	-1.360	0.000	0.000	0.000	0.000
280	A	279	GLY	0	0.060	0.027	13.271	-1.402	-1.402	0.000	0.000	0.000	0.000
281	A	280	THR	0	-0.123	-0.075	14.491	-0.594	-0.594	0.000	0.000	0.000	0.000
282	A	281	LEU	0	0.011	0.014	9.288	-0.983	-0.983	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.005	0.007	9.559	-2.104	-2.104	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.046	-0.020	11.558	-0.232	-0.232	0.000	0.000	0.000	0.000
285	A	284	ALA	0	0.004	0.009	9.089	0.174	0.174	0.000	0.000	0.000	0.000
286	A	285	HIS	0	-0.023	-0.023	5.389	-2.274	-2.274	0.000	0.000	0.000	0.000
287	A	286	GLN	0	0.004	-0.003	8.359	0.922	0.922	0.000	0.000	0.000	0.000
288	A	287	ALA	0	-0.013	-0.005	11.304	0.897	0.897	0.000	0.000	0.000	0.000
290	A	289	GLN	0	-0.041	-0.031	8.659	1.984	1.984	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.037	-0.014	10.555	1.185	1.185	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.914	-0.945	11.860	-20.331	-20.331	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.057	-0.024	10.049	0.342	0.342	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.096	-0.051	12.172	0.497	0.497	0.000	0.000	0.000	0.000
295	A	294	SER	-1	-0.987	-0.980	15.722	-14.540	-14.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)