FMO DATABASE

FMODB ID: 43VLN

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	OptH
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	-2428099.792142
FMO2-HF: Nuclear repulsion	2343190.995568
FMO2-HF: Total energy	-84908.796574
FMO2-MP2: Total energy	-85154.51257

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.
-14.134	-8.507	4.811	-4.185	-6.253	-0.037

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 : 0.010 / q_NPA : 0.001

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	-0.004	0.015	3.254	0.535	2.443	-0.006	-0.809	-1.093	0.001
4	A	862	THR	0	0.028	0.010	5.734	-0.129	-0.129	0.000	0.000	0.000	0.000
5	A	863	PRO	0	0.069	0.026	9.508	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	864	GLU	-1	-0.967	-0.982	11.757	-0.256	-0.256	0.000	0.000	0.000	0.000
7	A	865	LEU	0	-0.073	-0.041	8.358	0.029	0.029	0.000	0.000	0.000	0.000
8	A	866	THR	0	-0.038	-0.008	8.036	-0.327	-0.327	0.000	0.000	0.000	0.000
9	A	867	PRO	0	-0.027	-0.004	8.066	0.187	0.187	0.000	0.000	0.000	0.000
10	A	868	PHE	0	0.035	0.026	10.413	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	869	VAL	0	0.029	0.008	11.944	0.108	0.108	0.000	0.000	0.000	0.000
12	A	870	LEU	0	-0.022	0.000	14.458	0.043	0.043	0.000	0.000	0.000	0.000
13	A	871	PHE	0	0.055	0.031	13.327	0.016	0.016	0.000	0.000	0.000	0.000
14	A	872	THR	0	-0.029	-0.038	19.116	0.043	0.043	0.000	0.000	0.000	0.000
15	A	873	GLY	0	-0.019	-0.002	22.838	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	874	PHE	0	-0.007	0.008	20.324	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	875	GLU	-1	-0.862	-0.930	23.399	-0.145	-0.145	0.000	0.000	0.000	0.000
18	A	876	PRO	0	0.030	-0.001	22.251	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	877	VAL	0	0.027	0.006	20.718	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	878	GLN	0	0.061	0.034	19.113	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	879	VAL	0	0.012	0.014	17.497	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	880	GLN	0	-0.021	-0.012	16.155	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	881	GLN	0	-0.048	-0.028	14.588	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	882	TYR	0	0.011	0.005	12.879	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	883	ILE	0	0.040	0.020	11.827	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	884	LYS	1	0.923	0.959	10.311	0.013	0.013	0.000	0.000	0.000	0.000
27	A	885	LYS	1	0.904	0.964	8.287	0.300	0.300	0.000	0.000	0.000	0.000
28	A	886	LEU	0	0.008	0.016	7.122	-0.485	-0.485	0.000	0.000	0.000	0.000
29	A	887	TYR	0	0.038	0.015	6.211	-0.553	-0.553	0.000	0.000	0.000	0.000
30	A	888	ILE	0	-0.051	-0.005	3.719	-1.502	-0.792	0.021	-0.169	-0.563	0.000
31	A	889	LEU	0	-0.031	-0.012	2.168	-7.911	-6.479	4.075	-2.349	-3.158	-0.030
32	A	890	GLY	0	-0.018	-0.002	2.912	-2.919	-1.603	0.667	-0.956	-1.028	-0.008
33	A	891	GLY	0	-0.006	-0.006	3.391	1.310	1.256	0.055	0.109	-0.109	0.000
34	A	892	GLU	-1	-0.949	-0.980	7.035	-0.908	-0.908	0.000	0.000	0.000	0.000
35	A	893	VAL	0	-0.028	-0.019	10.017	0.093	0.093	0.000	0.000	0.000	0.000
36	A	894	ALA	0	-0.013	-0.007	13.562	0.027	0.027	0.000	0.000	0.000	0.000
37	A	895	GLU	-1	-0.901	-0.956	16.043	-0.276	-0.276	0.000	0.000	0.000	0.000
38	A	896	SER	0	-0.053	-0.038	18.668	0.049	0.049	0.000	0.000	0.000	0.000
39	A	897	ALA	0	0.059	0.018	20.257	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	898	GLN	0	-0.006	-0.009	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	899	LYS	1	0.882	0.950	18.070	0.268	0.268	0.000	0.000	0.000	0.000
42	A	900	CYS	0	-0.085	-0.016	16.922	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	901	THR	0	0.022	-0.009	14.408	0.022	0.022	0.000	0.000	0.000	0.000
44	A	902	HIS	0	0.024	0.014	13.557	0.030	0.030	0.000	0.000	0.000	0.000
45	A	903	LEU	0	0.007	-0.006	16.656	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	904	ILE	0	-0.028	-0.008	15.107	0.004	0.004	0.000	0.000	0.000	0.000
47	A	905	ALA	0	0.009	-0.025	18.754	0.027	0.027	0.000	0.000	0.000	0.000
48	A	906	SER	0	0.013	0.001	22.251	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	907	LYS	1	0.975	0.992	24.191	0.187	0.187	0.000	0.000	0.000	0.000
50	A	908	VAL	0	0.005	0.000	26.801	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	909	THR	0	-0.052	-0.020	26.433	0.017	0.017	0.000	0.000	0.000	0.000
52	A	910	ARG	1	0.880	0.933	28.851	0.112	0.112	0.000	0.000	0.000	0.000
53	A	911	THR	0	-0.023	-0.016	26.346	0.008	0.008	0.000	0.000	0.000	0.000
54	A	912	VAL	0	0.070	0.012	28.149	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	913	LYS	1	0.909	0.959	20.820	0.297	0.297	0.000	0.000	0.000	0.000
56	A	914	PHE	0	0.046	0.031	24.844	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	915	LEU	0	0.017	0.002	26.165	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	916	THR	0	-0.050	-0.029	26.036	0.001	0.001	0.000	0.000	0.000	0.000
59	A	917	ALA	0	0.019	-0.003	22.386	0.000	0.000	0.000	0.000	0.000	0.000
60	A	918	ILE	0	-0.044	0.001	24.160	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	919	SER	0	0.002	0.002	26.187	0.010	0.010	0.000	0.000	0.000	0.000
62	A	920	VAL	0	-0.053	-0.036	22.668	0.009	0.009	0.000	0.000	0.000	0.000
63	A	921	VAL	0	-0.058	-0.005	20.019	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	922	LYS	1	0.941	0.971	15.995	0.394	0.394	0.000	0.000	0.000	0.000
65	A	923	HIS	0	0.035	0.019	16.363	0.036	0.036	0.000	0.000	0.000	0.000
66	A	924	ILE	0	0.003	0.004	19.560	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	925	VAL	0	0.002	0.007	16.451	0.019	0.019	0.000	0.000	0.000	0.000
68	A	926	THR	0	0.043	0.024	19.778	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	927	PRO	0	-0.009	-0.020	17.195	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	928	GLU	-1	-0.871	-0.952	16.512	-0.354	-0.354	0.000	0.000	0.000	0.000
71	A	929	TRP	0	0.004	0.006	11.472	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	930	LEU	0	-0.016	-0.003	10.200	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	931	GLU	-1	-0.887	-0.960	11.773	-0.535	-0.535	0.000	0.000	0.000	0.000
74	A	932	GLU	-1	-0.794	-0.888	13.000	-0.400	-0.400	0.000	0.000	0.000	0.000
75	A	933	CYS	0	-0.044	0.011	9.414	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	934	PHE	0	0.004	-0.009	7.016	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	935	ARG	1	0.818	0.917	8.826	0.388	0.388	0.000	0.000	0.000	0.000
78	A	936	CYS	0	-0.091	-0.042	10.664	0.150	0.150	0.000	0.000	0.000	0.000
79	A	937	GLN	0	-0.080	-0.042	4.734	-0.187	0.128	-0.001	-0.011	-0.302	0.000
80	A	938	LYS	1	0.937	0.968	5.521	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	939	PHE	0	0.024	-0.006	5.557	0.280	0.280	0.000	0.000	0.000	0.000
82	A	940	ILE	0	-0.043	-0.030	8.582	0.186	0.186	0.000	0.000	0.000	0.000
83	A	941	ASP	-1	-0.833	-0.935	12.033	-0.383	-0.383	0.000	0.000	0.000	0.000
84	A	942	GLU	-1	-0.821	-0.897	13.861	-0.612	-0.612	0.000	0.000	0.000	0.000
85	A	943	GLN	0	0.003	0.008	17.024	0.043	0.043	0.000	0.000	0.000	0.000
86	A	944	ASN	0	-0.070	-0.035	19.689	0.032	0.032	0.000	0.000	0.000	0.000
87	A	945	TYR	0	-0.021	-0.020	17.224	0.013	0.013	0.000	0.000	0.000	0.000
88	A	946	ILE	0	0.018	0.022	20.451	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	947	LEU	0	-0.059	-0.015	22.411	0.019	0.019	0.000	0.000	0.000	0.000
90	A	948	ARG	1	0.963	0.973	24.576	0.201	0.201	0.000	0.000	0.000	0.000
91	A	949	ASP	-1	-0.782	-0.889	28.140	-0.158	-0.158	0.000	0.000	0.000	0.000
92	A	950	ALA	0	0.050	0.014	30.578	0.006	0.006	0.000	0.000	0.000	0.000
93	A	951	GLU	-1	-0.914	-0.951	33.959	-0.109	-0.109	0.000	0.000	0.000	0.000
94	A	952	ALA	0	-0.006	-0.006	32.493	0.006	0.006	0.000	0.000	0.000	0.000
95	A	953	GLU	-1	-0.883	-0.944	31.244	-0.152	-0.152	0.000	0.000	0.000	0.000
96	A	954	VAL	0	0.012	0.012	35.112	0.006	0.006	0.000	0.000	0.000	0.000
97	A	955	LEU	0	-0.079	-0.029	37.140	0.005	0.005	0.000	0.000	0.000	0.000
98	A	956	PHE	0	-0.051	-0.049	35.186	0.003	0.003	0.000	0.000	0.000	0.000
99	A	957	SER	0	-0.033	-0.003	38.283	0.002	0.002	0.000	0.000	0.000	0.000
100	A	958	PHE	0	-0.040	-0.026	31.320	0.000	0.000	0.000	0.000	0.000	0.000
101	A	959	SER	0	0.041	0.035	31.910	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	960	LEU	0	0.027	-0.010	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	961	GLU	-1	-0.937	-0.976	27.497	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	962	GLU	-1	-0.865	-0.935	28.549	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	963	SER	0	-0.026	-0.032	29.938	0.006	0.006	0.000	0.000	0.000	0.000
106	A	964	LEU	0	-0.003	0.001	23.741	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	965	LYS	1	0.950	0.982	27.329	0.152	0.152	0.000	0.000	0.000	0.000
108	A	966	ARG	1	0.785	0.888	28.882	0.124	0.124	0.000	0.000	0.000	0.000
109	A	967	ALA	0	0.022	0.015	27.588	0.005	0.005	0.000	0.000	0.000	0.000
110	A	968	HIS	0	-0.098	-0.050	23.458	0.011	0.011	0.000	0.000	0.000	0.000
111	A	969	VAL	0	-0.049	0.000	27.519	0.007	0.007	0.000	0.000	0.000	0.000
112	A	970	SER	0	-0.047	-0.043	30.874	0.011	0.011	0.000	0.000	0.000	0.000
113	A	971	PRO	0	-0.002	0.017	30.712	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	972	LEU	0	0.026	0.037	32.406	0.009	0.009	0.000	0.000	0.000	0.000
115	A	973	PHE	0	-0.034	-0.024	34.776	0.009	0.009	0.000	0.000	0.000	0.000
116	A	974	LYS	1	0.983	0.989	35.345	0.097	0.097	0.000	0.000	0.000	0.000
117	A	975	ALA	0	-0.058	-0.027	36.718	0.005	0.005	0.000	0.000	0.000	0.000
118	A	976	LYS	1	0.924	0.989	39.153	0.088	0.088	0.000	0.000	0.000	0.000
119	A	977	TYR	0	-0.057	-0.037	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	978	PHE	0	0.063	0.031	38.712	0.003	0.003	0.000	0.000	0.000	0.000
121	A	979	TYR	0	-0.019	-0.009	42.328	0.001	0.001	0.000	0.000	0.000	0.000
122	A	980	ILE	0	0.014	0.003	39.611	0.000	0.000	0.000	0.000	0.000	0.000
123	A	981	THR	0	-0.035	-0.006	43.748	0.000	0.000	0.000	0.000	0.000	0.000
124	A	982	PRO	0	-0.005	-0.026	44.250	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	983	GLY	0	-0.001	0.012	43.989	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	984	ILE	0	-0.087	-0.019	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	985	CYS	0	-0.014	-0.006	40.385	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	986	PRO	0	0.063	0.015	35.744	0.000	0.000	0.000	0.000	0.000	0.000
129	A	987	SER	0	0.049	0.024	35.570	0.001	0.001	0.000	0.000	0.000	0.000
130	A	988	LEU	0	0.109	0.048	37.149	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	989	SER	0	-0.029	-0.028	33.845	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	990	THR	0	-0.008	0.004	32.214	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	991	MET	0	0.004	0.009	33.198	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	992	LYS	1	0.959	0.981	34.354	0.100	0.100	0.000	0.000	0.000	0.000
135	A	993	ALA	0	0.025	0.016	29.486	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	994	ILE	0	-0.015	-0.009	30.463	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	995	VAL	0	-0.014	-0.007	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	996	GLU	-1	-0.977	-0.992	31.665	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	997	CYS	0	-0.043	0.005	27.461	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	998	ALA	0	0.046	0.034	29.193	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	999	GLY	0	-0.030	-0.028	31.729	0.007	0.007	0.000	0.000	0.000	0.000
142	A	1000	GLY	0	0.004	0.021	33.224	0.008	0.008	0.000	0.000	0.000	0.000
143	A	1001	LYS	1	0.911	0.944	34.483	0.100	0.100	0.000	0.000	0.000	0.000
144	A	1002	VAL	0	0.052	0.024	37.074	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1003	LEU	0	-0.064	-0.040	39.592	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1004	SER	0	-0.006	-0.012	42.185	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1005	LYS	1	0.947	0.968	43.622	0.057	0.057	0.000	0.000	0.000	0.000
148	A	1006	GLN	0	0.037	0.028	47.381	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1007	PRO	0	-0.001	0.011	48.111	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1008	SER	0	0.066	0.056	50.813	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1009	PHE	0	0.102	0.014	54.061	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1010	ARG	1	0.895	0.957	56.274	0.037	0.037	0.000	0.000	0.000	0.000
153	A	1011	LYS	1	0.923	0.970	47.637	0.057	0.057	0.000	0.000	0.000	0.000
154	A	1012	LEU	0	0.016	0.003	50.401	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1013	MET	0	-0.036	-0.011	52.728	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1014	GLU	-1	-0.833	-0.932	53.963	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	1015	HIS	0	-0.028	-0.033	46.516	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1016	LYS	1	0.937	0.977	50.790	0.050	0.050	0.000	0.000	0.000	0.000
159	A	1017	GLN	0	-0.022	-0.010	52.517	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1018	ASN	0	-0.056	-0.020	51.682	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1019	SER	0	0.042	0.030	49.342	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1020	SER	0	-0.021	-0.011	47.353	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1021	LEU	0	-0.048	-0.022	46.518	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	1022	SER	0	-0.012	0.000	42.121	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1023	GLU	-1	-0.742	-0.838	44.314	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	1024	ILE	0	-0.070	-0.040	44.340	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1025	ILE	0	0.018	0.018	42.113	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1026	LEU	0	-0.039	-0.019	44.836	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1027	ILE	0	-0.001	0.009	41.750	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1028	SER	0	0.012	-0.024	45.040	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1029	CYS	0	-0.010	-0.013	45.494	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1030	GLU	-1	-0.856	-0.930	47.486	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	1031	ASN	0	-0.006	-0.013	48.207	0.004	0.004	0.000	0.000	0.000	0.000
174	A	1032	ASP	-1	-0.803	-0.899	47.707	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	1033	LEU	0	0.035	0.021	50.960	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1034	HIS	0	-0.075	-0.043	53.034	0.003	0.003	0.000	0.000	0.000	0.000
177	A	1035	LEU	0	-0.011	-0.014	50.490	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1036	CYS	0	-0.029	-0.005	51.758	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1037	ARG	1	0.949	0.997	54.504	0.043	0.043	0.000	0.000	0.000	0.000
180	A	1038	GLU	-1	-0.918	-0.967	58.141	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	1039	TYR	0	-0.059	-0.063	53.496	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1040	PHE	0	0.065	0.025	52.872	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1041	ALA	0	-0.010	0.010	57.551	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1042	ARG	1	0.867	0.937	58.429	0.040	0.040	0.000	0.000	0.000	0.000
185	A	1043	GLY	0	0.006	0.015	58.451	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1044	ILE	0	-0.120	-0.055	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1045	ASP	-1	-0.800	-0.906	50.557	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	1046	VAL	0	-0.053	-0.037	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1047	HIS	0	0.008	0.014	45.225	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1048	ASN	0	0.089	0.053	44.153	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	1049	ALA	0	0.055	-0.006	40.004	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	1050	GLU	-1	-0.807	-0.877	39.317	-0.111	-0.111	0.000	0.000	0.000	0.000
193	A	1051	PHE	0	0.025	0.018	39.820	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	1052	VAL	0	-0.042	-0.022	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	1053	LEU	0	-0.059	-0.025	34.930	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	1054	THR	0	0.046	-0.001	34.991	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	1055	GLY	0	0.030	0.045	36.416	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	1056	VAL	0	0.006	-0.012	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1057	LEU	0	-0.047	-0.006	30.833	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	1058	THR	0	0.007	0.015	32.177	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	1059	GLN	0	-0.017	-0.024	31.195	0.007	0.007	0.000	0.000	0.000	0.000
202	A	1060	THR	0	-0.057	-0.034	34.543	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1061	LEU	0	-0.017	-0.013	38.337	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1062	ASP	-1	-0.760	-0.819	41.116	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	1063	TYR	0	-0.111	-0.110	43.894	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1064	GLU	-1	-0.904	-0.966	46.898	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	1065	SER	0	-0.054	-0.071	45.274	0.003	0.003	0.000	0.000	0.000	0.000
208	A	1066	TYR	0	-0.030	-0.027	41.939	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1067	LYS	1	0.901	0.976	46.651	0.057	0.057	0.000	0.000	0.000	0.000
210	A	1068	PHE	0	-0.028	-0.022	47.881	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1069	ASN	0	-0.051	-0.011	51.954	0.003	0.003	0.000	0.000	0.000	0.000

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