FMO DATABASE

FMODB ID: 6Y16Z

Calculation Name: 4P5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4P5P

Chain ID: A

ChEMBL ID:

UniProt ID: A0Q664

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2796184.356405
FMO2-HF: Nuclear repulsion	2708681.376064
FMO2-HF: Total energy	-87502.980341
FMO2-MP2: Total energy	-87757.904292

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: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.
-10.465	-3.842	7.204	-4.332	-9.497	-0.041

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 : 0 / q_Mulliken : -0.068 / q_NPA : -0.033

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	ASN	0	0.024	0.014	3.045	-2.963	0.952	0.321	-1.758	-2.479	-0.010
4	A	4	VAL	0	-0.015	-0.012	4.770	0.222	0.272	-0.001	-0.007	-0.042	0.000
5	A	5	LEU	0	0.007	0.021	8.381	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	-0.017	11.398	0.080	0.080	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.000	-0.002	14.386	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.002	-0.008	17.731	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.022	-0.042	21.014	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.012	24.350	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.046	-0.008	26.446	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.796	-0.912	29.854	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.027	0.003	31.910	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.010	0.010	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.017	36.393	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.035	-0.025	38.390	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.048	-0.012	39.973	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.000	-0.018	40.768	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.928	-0.961	37.279	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.889	0.940	34.321	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.028	-0.051	31.927	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.034	0.012	28.751	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.044	-0.030	21.645	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.046	0.021	25.476	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.036	0.024	22.045	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.056	0.023	21.762	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.071	-0.082	21.130	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.000	0.015	16.488	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.011	-0.020	16.986	0.045	0.045	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.791	0.875	17.238	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.009	-0.004	16.047	0.049	0.049	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.047	0.029	10.836	0.098	0.098	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.019	-0.019	12.299	0.094	0.094	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.062	-0.010	13.834	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.020	-0.015	9.267	0.081	0.081	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.013	0.039	7.522	0.281	0.281	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.807	-0.902	6.812	2.166	2.166	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.928	0.953	4.347	-0.148	0.104	-0.001	-0.029	-0.222	0.000
39	A	39	ASN	0	-0.059	-0.022	2.529	-4.449	-3.331	1.932	-0.806	-2.245	-0.008
40	A	40	ILE	0	-0.015	-0.003	2.497	0.392	0.950	4.260	-1.532	-3.286	-0.022
41	A	41	ASN	0	0.034	0.012	3.516	-1.087	-0.363	0.687	-0.212	-1.199	-0.001
42	A	42	ILE	0	-0.059	-0.030	4.748	-1.001	-0.995	0.006	0.012	-0.024	0.000
43	A	43	ASP	-1	-0.799	-0.845	8.474	-0.504	-0.504	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.022	-0.024	10.660	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.029	-0.007	14.364	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	0.011	17.068	0.027	0.027	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.012	0.004	20.698	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.013	-0.017	23.066	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.001	0.011	22.063	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.037	-0.011	23.052	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.937	-0.951	23.763	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.044	-0.031	20.085	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.004	0.023	24.711	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.010	-0.009	25.029	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.808	-0.878	27.809	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.064	0.034	30.255	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.032	-0.027	32.565	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.118	-0.062	27.639	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.016	-0.022	27.310	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.026	0.015	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.064	-0.025	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.886	-0.943	29.493	0.067	0.067	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.814	-0.901	24.223	0.150	0.150	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.025	0.019	20.232	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.015	-0.024	17.857	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.067	0.018	20.624	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.829	-0.913	22.718	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.847	0.930	16.234	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.008	-0.012	15.754	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.016	0.009	19.174	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.022	-0.009	21.589	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.874	-0.930	15.191	0.045	0.045	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.848	-0.925	18.723	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.043	-0.017	12.960	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.005	13.527	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.844	0.913	17.285	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.016	-0.023	19.506	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.019	0.022	14.429	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.013	0.000	19.010	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.935	0.992	21.861	0.050	0.050	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.086	-0.047	22.183	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.014	0.017	19.519	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.030	0.009	16.456	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.025	-0.018	18.943	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.022	-0.002	17.074	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.781	0.888	18.578	0.125	0.125	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.871	-0.942	19.109	-0.227	-0.227	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.014	0.014	13.619	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.028	-0.031	13.182	0.114	0.114	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.036	0.003	12.333	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.805	0.887	11.981	0.367	0.367	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.896	-0.932	8.200	-1.373	-1.373	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.096	-0.069	6.991	-0.549	-0.549	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.825	-0.906	5.899	-1.773	-1.773	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.029	-0.033	8.990	0.274	0.274	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.021	0.009	11.135	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.036	-0.021	13.123	0.059	0.059	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.021	0.000	15.802	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.017	0.003	19.264	0.024	0.024	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.053	0.014	20.844	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.025	0.008	24.652	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.864	0.913	27.708	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.052	0.048	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.004	-0.022	24.917	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.023	0.004	27.593	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.015	-0.010	30.727	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.790	-0.872	26.788	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.015	-0.024	21.958	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.040	0.037	26.495	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.001	-0.007	28.879	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.011	0.022	24.205	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.101	0.039	25.497	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.016	0.008	21.116	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.022	0.031	20.798	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.029	-0.015	21.341	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.009	-0.015	22.007	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.872	0.937	16.630	0.274	0.274	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.040	0.018	17.369	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.013	-0.004	18.999	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.856	-0.908	15.968	-0.390	-0.390	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.002	-0.004	12.404	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.022	0.005	15.714	0.031	0.031	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.023	0.001	18.812	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.843	0.930	11.144	0.734	0.734	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.046	-0.026	14.714	0.031	0.031	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.038	0.019	13.278	0.052	0.052	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.044	-0.025	12.733	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.009	0.008	14.340	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.035	0.019	16.763	0.038	0.038	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.027	-0.008	18.084	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.016	0.014	21.028	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	CSD	-1	-0.777	-0.806	23.217	0.044	0.044	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.786	0.800	26.845	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.047	0.042	23.556	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.050	-0.027	23.944	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.042	0.006	25.412	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.077	-0.028	22.532	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.019	-0.034	21.135	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.007	0.027	25.126	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.008	-0.013	28.325	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.020	0.008	23.160	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.844	0.912	26.450	0.045	0.045	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.743	-0.876	26.921	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.015	-0.020	27.932	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.061	-0.026	29.884	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.012	0.009	31.637	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.026	-0.007	31.787	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.072	0.042	29.557	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.021	0.018	22.869	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.003	0.007	25.365	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.838	0.926	27.692	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.929	-0.981	30.366	0.025	0.025	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.822	0.928	24.423	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.929	-0.951	28.385	0.092	0.092	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.048	-0.022	26.191	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.008	-0.031	26.859	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.026	0.002	27.615	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.020	-0.008	28.704	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.000	-0.010	31.041	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.019	-0.032	34.439	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.071	-0.035	37.768	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.737	-0.824	33.144	0.075	0.075	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.726	-0.841	34.804	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.939	0.972	37.280	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.077	-0.026	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.051	-0.030	35.644	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.012	0.006	39.015	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.014	-0.003	36.285	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.016	39.177	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.940	-0.968	40.622	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.007	38.695	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.048	-0.023	35.091	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.040	-0.013	34.963	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.004	-0.009	31.430	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.027	0.011	36.165	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.003	-0.006	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.786	-0.887	33.025	0.043	0.043	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.823	-0.913	34.437	0.021	0.021	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.008	-0.004	33.517	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.044	-0.021	28.657	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.010	-0.003	32.441	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.972	-0.978	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.077	-0.031	31.628	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.004	-0.006	33.088	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.050	-0.007	30.189	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.873	0.926	31.543	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.030	0.000	31.189	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.029	0.000	31.666	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.032	0.013	31.982	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.031	0.000	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.003	-0.023	33.970	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.857	-0.922	34.733	0.070	0.070	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.060	-0.045	32.400	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.040	-0.002	32.118	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.062	-0.030	25.920	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.026	-0.035	27.490	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.006	-0.011	21.604	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.832	0.929	24.783	-0.109	-0.109	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.001	-0.018	20.253	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.764	-0.856	22.907	0.083	0.083	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.020	-0.041	21.840	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.858	0.941	13.618	-0.214	-0.214	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.012	0.016	18.185	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.037	-0.022	16.841	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.036	0.016	20.706	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	-0.004	23.012	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.043	0.026	24.733	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.008	-0.007	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.055	0.027	25.710	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.012	0.003	25.514	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.013	-0.006	25.166	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.015	-0.003	21.156	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.009	-0.013	20.054	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.776	-0.875	19.631	0.285	0.285	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.014	0.015	18.677	0.026	0.026	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.013	0.006	15.706	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.839	0.914	15.172	-0.242	-0.242	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.006	0.008	15.903	0.060	0.060	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.019	0.005	12.577	0.024	0.024	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.787	0.877	9.421	-1.250	-1.250	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.017	-0.014	11.248	0.136	0.136	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.002	0.003	13.423	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.050	-0.011	7.917	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.063	-0.029	5.889	0.084	0.084	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.008	0.011	10.725	-0.178	-0.178	0.000	0.000	0.000	0.000

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