FMO DATABASE

FMODB ID: 53VNZ

Calculation Name: 3SQD-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3SQD

Chain ID: A

ChEMBL ID:

UniProt ID: P16104

Base Structure: X-ray

Registration Date: 2023-06-19

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2429571.005655
FMO2-HF: Nuclear repulsion	2344661.333966
FMO2-HF: Total energy	-84909.671689
FMO2-MP2: Total energy	-85155.395982

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:859:MET)

Summations of interaction energy for fragment #1(A:859: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.
-13.067	-6.351	2.395	-3.638	-5.472	-0.03

Interaction energy analysis for fragmet #1(A:859:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.002

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	861	LEU	0	0.003	0.019	3.368	0.559	2.407	-0.009	-0.785	-1.054	0.001
4	A	862	THR	0	0.036	0.009	5.651	-0.074	-0.074	0.000	0.000	0.000	0.000
5	A	863	PRO	0	0.066	0.028	9.442	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	864	GLU	-1	-0.966	-0.979	11.689	-0.293	-0.293	0.000	0.000	0.000	0.000
7	A	865	LEU	0	-0.074	-0.043	8.484	0.036	0.036	0.000	0.000	0.000	0.000
8	A	866	THR	0	-0.046	-0.012	7.995	-0.329	-0.329	0.000	0.000	0.000	0.000
9	A	867	PRO	0	-0.019	-0.002	8.122	0.197	0.197	0.000	0.000	0.000	0.000
10	A	868	PHE	0	0.025	0.021	10.433	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	869	VAL	0	0.017	0.002	11.663	0.111	0.111	0.000	0.000	0.000	0.000
12	A	870	LEU	0	-0.013	0.003	14.474	0.043	0.043	0.000	0.000	0.000	0.000
13	A	871	PHE	0	0.056	0.031	13.298	0.016	0.016	0.000	0.000	0.000	0.000
14	A	872	THR	0	-0.025	-0.028	19.127	0.042	0.042	0.000	0.000	0.000	0.000
15	A	873	GLY	0	-0.008	0.003	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	874	PHE	0	-0.016	0.003	20.661	0.000	0.000	0.000	0.000	0.000	0.000
17	A	875	GLU	-1	-0.856	-0.930	23.403	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	876	PRO	0	0.034	0.002	22.299	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	877	VAL	0	0.003	-0.004	20.838	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	878	GLN	0	0.071	0.042	19.342	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	879	VAL	0	0.011	0.011	17.723	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	880	GLN	0	-0.011	-0.010	16.161	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	881	GLN	0	-0.060	-0.028	14.819	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	882	TYR	0	0.018	0.008	13.105	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	883	ILE	0	0.033	0.017	11.829	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	884	LYS	1	0.924	0.960	10.319	0.038	0.038	0.000	0.000	0.000	0.000
27	A	885	LYS	1	0.802	0.885	8.503	0.281	0.281	0.000	0.000	0.000	0.000
28	A	886	LEU	0	-0.003	0.007	7.357	-0.445	-0.445	0.000	0.000	0.000	0.000
29	A	887	TYR	0	-0.026	-0.034	6.220	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	888	ILE	0	-0.056	-0.007	3.885	-1.328	-0.804	0.007	-0.096	-0.435	0.000
31	A	889	LEU	0	-0.035	-0.012	2.420	-7.465	-4.557	1.712	-1.936	-2.684	-0.024
32	A	890	GLY	0	-0.029	-0.006	2.937	-2.936	-1.682	0.635	-0.911	-0.977	-0.007
33	A	891	GLY	0	-0.017	-0.010	3.414	1.251	1.194	0.051	0.099	-0.093	0.000
34	A	892	GLU	-1	-0.862	-0.920	7.054	-0.902	-0.902	0.000	0.000	0.000	0.000
35	A	893	VAL	0	-0.029	-0.017	10.040	0.098	0.098	0.000	0.000	0.000	0.000
36	A	894	ALA	0	-0.013	-0.006	13.583	0.024	0.024	0.000	0.000	0.000	0.000
37	A	895	GLU	-1	-0.838	-0.915	16.067	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	896	SER	0	-0.048	-0.036	18.694	0.050	0.050	0.000	0.000	0.000	0.000
39	A	897	ALA	0	0.052	0.014	20.281	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	898	GLN	0	-0.007	-0.010	21.749	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	899	LYS	1	0.833	0.918	18.146	0.294	0.294	0.000	0.000	0.000	0.000
42	A	900	CYS	0	-0.100	-0.024	16.933	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	901	THR	0	0.031	-0.012	14.408	0.022	0.022	0.000	0.000	0.000	0.000
44	A	902	HIS	0	0.018	0.021	13.255	0.030	0.030	0.000	0.000	0.000	0.000
45	A	903	LEU	0	0.003	-0.005	16.668	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	904	ILE	0	-0.017	-0.006	14.924	0.004	0.004	0.000	0.000	0.000	0.000
47	A	905	ALA	0	-0.003	-0.028	18.761	0.027	0.027	0.000	0.000	0.000	0.000
48	A	906	SER	0	0.030	0.008	22.256	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	907	LYS	1	0.969	0.990	24.192	0.179	0.179	0.000	0.000	0.000	0.000
50	A	908	VAL	0	0.005	-0.004	26.806	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	909	THR	0	-0.031	-0.017	26.650	0.017	0.017	0.000	0.000	0.000	0.000
52	A	910	ARG	1	0.819	0.886	28.861	0.111	0.111	0.000	0.000	0.000	0.000
53	A	911	THR	0	-0.036	-0.022	26.301	0.007	0.007	0.000	0.000	0.000	0.000
54	A	912	VAL	0	0.076	0.015	28.291	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	913	LYS	1	0.906	0.960	20.840	0.298	0.298	0.000	0.000	0.000	0.000
56	A	914	PHE	0	0.058	0.033	24.860	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	915	LEU	0	0.014	0.003	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	916	THR	0	-0.053	-0.039	26.212	0.001	0.001	0.000	0.000	0.000	0.000
59	A	917	ALA	0	0.021	-0.002	22.374	0.000	0.000	0.000	0.000	0.000	0.000
60	A	918	ILE	0	-0.042	0.004	24.178	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	919	SER	0	-0.002	0.000	26.202	0.010	0.010	0.000	0.000	0.000	0.000
62	A	920	VAL	0	-0.055	-0.039	22.953	0.008	0.008	0.000	0.000	0.000	0.000
63	A	921	VAL	0	-0.057	-0.003	20.030	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	922	LYS	1	0.948	0.979	15.513	0.445	0.445	0.000	0.000	0.000	0.000
65	A	923	HIS	0	0.018	0.016	16.056	0.048	0.048	0.000	0.000	0.000	0.000
66	A	924	ILE	0	-0.008	-0.003	19.570	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	925	VAL	0	0.003	0.005	16.441	0.019	0.019	0.000	0.000	0.000	0.000
68	A	926	THR	0	-0.009	-0.020	19.781	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	927	PRO	0	-0.006	-0.013	17.191	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	928	GLU	-1	-0.835	-0.914	16.530	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	929	TRP	0	0.009	0.009	11.482	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	930	LEU	0	0.001	0.005	10.136	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	931	GLU	-1	-0.803	-0.891	11.942	-0.514	-0.514	0.000	0.000	0.000	0.000
74	A	932	GLU	-1	-0.794	-0.874	13.125	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	933	CYS	0	-0.047	-0.005	9.455	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	934	PHE	0	0.003	-0.007	7.087	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	935	ARG	1	0.838	0.918	8.901	0.356	0.356	0.000	0.000	0.000	0.000
78	A	936	CYS	0	-0.092	-0.046	10.667	0.159	0.159	0.000	0.000	0.000	0.000
79	A	937	GLN	0	-0.085	-0.047	4.861	-0.018	0.221	-0.001	-0.009	-0.229	0.000
80	A	938	LYS	1	0.936	0.969	5.461	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	939	PHE	0	0.022	0.000	5.575	0.291	0.291	0.000	0.000	0.000	0.000
82	A	940	ILE	0	-0.029	-0.020	8.638	0.174	0.174	0.000	0.000	0.000	0.000
83	A	941	ASP	-1	-0.801	-0.905	12.089	-0.376	-0.376	0.000	0.000	0.000	0.000
84	A	942	GLU	-1	-0.805	-0.897	13.979	-0.606	-0.606	0.000	0.000	0.000	0.000
85	A	943	GLN	0	-0.041	-0.031	17.067	0.050	0.050	0.000	0.000	0.000	0.000
86	A	944	ASN	0	-0.057	-0.025	19.743	0.035	0.035	0.000	0.000	0.000	0.000
87	A	945	TYR	0	-0.008	-0.021	17.501	0.015	0.015	0.000	0.000	0.000	0.000
88	A	946	ILE	0	0.014	0.021	20.512	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	947	LEU	0	-0.059	-0.015	22.460	0.020	0.020	0.000	0.000	0.000	0.000
90	A	948	ARG	1	0.919	0.943	24.577	0.200	0.200	0.000	0.000	0.000	0.000
91	A	949	ASP	-1	-0.791	-0.884	28.140	-0.155	-0.155	0.000	0.000	0.000	0.000
92	A	950	ALA	0	0.061	0.019	30.579	0.006	0.006	0.000	0.000	0.000	0.000
93	A	951	GLU	-1	-0.917	-0.953	33.958	-0.106	-0.106	0.000	0.000	0.000	0.000
94	A	952	ALA	0	0.000	-0.010	32.500	0.006	0.006	0.000	0.000	0.000	0.000
95	A	953	GLU	-1	-0.852	-0.924	31.598	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	954	VAL	0	-0.001	0.003	35.116	0.006	0.006	0.000	0.000	0.000	0.000
97	A	955	LEU	0	-0.079	-0.024	37.051	0.005	0.005	0.000	0.000	0.000	0.000
98	A	956	PHE	0	-0.048	-0.048	35.505	0.003	0.003	0.000	0.000	0.000	0.000
99	A	957	SER	0	-0.040	-0.005	38.290	0.002	0.002	0.000	0.000	0.000	0.000
100	A	958	PHE	0	-0.040	-0.025	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	959	SER	0	0.003	0.010	32.029	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	960	LEU	0	0.021	-0.010	26.138	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	961	GLU	-1	-0.843	-0.916	26.837	-0.183	-0.183	0.000	0.000	0.000	0.000
104	A	962	GLU	-1	-0.866	-0.928	28.576	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	963	SER	0	-0.022	-0.030	30.039	0.006	0.006	0.000	0.000	0.000	0.000
106	A	964	LEU	0	-0.003	0.002	23.780	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	965	LYS	1	0.894	0.941	27.341	0.157	0.157	0.000	0.000	0.000	0.000
108	A	966	ARG	1	0.782	0.870	28.888	0.128	0.128	0.000	0.000	0.000	0.000
109	A	967	ALA	0	0.014	0.009	27.640	0.005	0.005	0.000	0.000	0.000	0.000
110	A	968	HIS	0	-0.103	-0.056	23.271	0.010	0.010	0.000	0.000	0.000	0.000
111	A	969	VAL	0	-0.044	0.000	27.509	0.007	0.007	0.000	0.000	0.000	0.000
112	A	970	SER	0	-0.041	-0.039	30.860	0.011	0.011	0.000	0.000	0.000	0.000
113	A	971	PRO	0	-0.006	0.014	30.634	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	972	LEU	0	0.024	0.038	32.391	0.010	0.010	0.000	0.000	0.000	0.000
115	A	973	PHE	0	-0.046	-0.033	34.796	0.009	0.009	0.000	0.000	0.000	0.000
116	A	974	LYS	1	0.993	0.994	35.222	0.105	0.105	0.000	0.000	0.000	0.000
117	A	975	ALA	0	-0.050	-0.023	36.696	0.005	0.005	0.000	0.000	0.000	0.000
118	A	976	LYS	1	0.880	0.952	39.177	0.092	0.092	0.000	0.000	0.000	0.000
119	A	977	TYR	0	-0.053	-0.034	39.706	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	978	PHE	0	0.065	0.030	38.580	0.003	0.003	0.000	0.000	0.000	0.000
121	A	979	TYR	0	-0.018	-0.012	42.350	0.000	0.000	0.000	0.000	0.000	0.000
122	A	980	ILE	0	0.011	-0.001	39.502	0.000	0.000	0.000	0.000	0.000	0.000
123	A	981	THR	0	-0.041	-0.021	43.770	0.000	0.000	0.000	0.000	0.000	0.000
124	A	982	PRO	0	0.000	-0.025	44.264	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	983	GLY	0	-0.005	0.014	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	984	ILE	0	-0.078	-0.017	40.601	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	985	CYS	0	-0.013	-0.004	40.408	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	986	PRO	0	0.060	0.013	35.694	0.000	0.000	0.000	0.000	0.000	0.000
129	A	987	SER	0	0.049	0.031	35.622	0.000	0.000	0.000	0.000	0.000	0.000
130	A	988	LEU	0	0.110	0.049	37.169	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	989	SER	0	-0.027	-0.025	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	990	THR	0	-0.009	-0.005	32.181	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	991	MET	0	0.004	0.012	33.219	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	992	LYS	1	0.949	0.983	34.332	0.107	0.107	0.000	0.000	0.000	0.000
135	A	993	ALA	0	0.007	0.009	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	994	ILE	0	0.006	0.000	30.485	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	995	VAL	0	-0.005	-0.005	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	996	GLU	-1	-0.895	-0.941	31.834	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	997	CYS	0	-0.054	-0.005	27.646	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	998	ALA	0	0.053	0.036	29.214	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	999	GLY	0	-0.024	-0.025	31.749	0.008	0.008	0.000	0.000	0.000	0.000
142	A	1000	GLY	0	0.012	0.029	33.246	0.008	0.008	0.000	0.000	0.000	0.000
143	A	1001	LYS	1	0.803	0.875	33.221	0.116	0.116	0.000	0.000	0.000	0.000
144	A	1002	VAL	0	0.041	0.016	37.226	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1003	LEU	0	-0.069	-0.039	39.616	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1004	SER	0	0.001	-0.009	42.228	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1005	LYS	1	0.938	0.965	43.648	0.062	0.062	0.000	0.000	0.000	0.000
148	A	1006	GLN	0	0.055	0.037	47.406	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1007	PRO	0	-0.011	0.010	48.198	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1008	SER	0	0.061	0.035	50.837	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1009	PHE	0	0.096	0.013	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1010	ARG	1	0.838	0.916	56.297	0.040	0.040	0.000	0.000	0.000	0.000
153	A	1011	LYS	1	0.919	0.956	47.810	0.060	0.060	0.000	0.000	0.000	0.000
154	A	1012	LEU	0	0.024	0.009	50.248	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1013	MET	0	-0.025	-0.014	52.751	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1014	GLU	-1	-0.791	-0.894	53.951	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	1015	HIS	0	-0.010	-0.009	46.597	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1016	LYS	1	0.938	0.979	50.763	0.051	0.051	0.000	0.000	0.000	0.000
159	A	1017	GLN	0	-0.024	-0.007	52.513	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1018	ASN	0	-0.056	-0.025	51.563	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1019	SER	0	0.044	0.028	49.273	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1020	SER	0	-0.016	-0.008	47.327	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1021	LEU	0	-0.057	-0.026	46.480	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1022	SER	0	-0.002	0.003	42.327	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1023	GLU	-1	-0.702	-0.805	44.287	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	1024	ILE	0	-0.066	-0.037	44.362	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1025	ILE	0	0.000	0.010	42.048	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1026	LEU	0	-0.030	-0.012	44.857	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1027	ILE	0	-0.008	-0.001	41.737	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1028	SER	0	0.009	-0.023	45.059	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1029	CYS	0	-0.018	-0.016	45.492	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1030	GLU	-1	-0.841	-0.923	47.504	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	1031	ASN	0	-0.003	-0.013	47.660	0.004	0.004	0.000	0.000	0.000	0.000
174	A	1032	ASP	-1	-0.807	-0.888	47.545	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	1033	LEU	0	0.024	0.022	50.821	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1034	HIS	0	-0.048	-0.026	52.909	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1035	LEU	0	-0.024	-0.020	50.471	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1036	CYS	0	-0.026	-0.007	51.766	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1037	ARG	1	0.958	0.998	54.524	0.044	0.044	0.000	0.000	0.000	0.000
180	A	1038	GLU	-1	-0.926	-0.974	58.161	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	1039	TYR	0	-0.057	-0.047	53.340	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1040	PHE	0	0.064	0.024	52.754	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1041	ALA	0	-0.010	0.012	57.570	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1042	ARG	1	0.867	0.937	58.462	0.042	0.042	0.000	0.000	0.000	0.000
185	A	1043	GLY	0	0.013	0.019	58.471	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1044	ILE	0	-0.116	-0.057	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1045	ASP	-1	-0.788	-0.891	50.445	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	1046	VAL	0	-0.069	-0.041	48.779	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1047	HIS	0	0.020	0.018	45.277	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1048	ASN	0	0.075	0.048	44.077	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	1049	ALA	0	0.058	0.001	40.066	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1050	GLU	-1	-0.745	-0.818	39.273	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	1051	PHE	0	0.028	0.018	39.835	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	1052	VAL	0	-0.054	-0.028	35.900	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	1053	LEU	0	-0.066	-0.028	34.967	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	1054	THR	0	0.055	-0.002	35.006	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	1055	GLY	0	0.023	0.040	36.429	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	1056	VAL	0	-0.005	-0.020	31.075	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1057	LEU	0	-0.042	-0.002	30.827	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	1058	THR	0	0.013	0.022	32.189	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	1059	GLN	0	-0.010	-0.016	31.266	0.006	0.006	0.000	0.000	0.000	0.000
202	A	1060	THR	0	-0.045	-0.025	34.552	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1061	LEU	0	-0.032	-0.014	38.346	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1062	ASP	-1	-0.767	-0.853	41.131	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	1063	TYR	0	-0.106	-0.101	43.908	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1064	GLU	-1	-0.824	-0.920	46.914	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	1065	SER	0	-0.024	-0.026	45.289	0.003	0.003	0.000	0.000	0.000	0.000
208	A	1066	TYR	0	-0.029	-0.031	42.098	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1067	LYS	1	0.790	0.900	46.666	0.061	0.061	0.000	0.000	0.000	0.000
210	A	1068	PHE	0	-0.024	-0.019	47.858	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1069	ASN	0	-0.044	-0.012	51.970	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:859:MET)