FMO DATABASE

FMODB ID: JQ799

Calculation Name: 3PFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KKF5

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	OptAll
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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3192635.475025
FMO2-HF: Nuclear repulsion	3095869.256078
FMO2-HF: Total energy	-96766.218947
FMO2-MP2: Total energy	-97051.653123

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:406:SER)

Summations of interaction energy for fragment #1(A:406: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.
-15.922	-9.184	5.346	-5.628	-6.456	-0.027

Interaction energy analysis for fragmet #1(A:406:SER)

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 : 0.023

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	408	ALA	0	0.060	0.028	3.526	-2.470	-0.919	0.009	-0.684	-0.875	0.002
4	A	409	ASP	-1	-0.849	-0.927	2.342	-11.961	-9.102	5.001	-3.847	-4.014	-0.037
5	A	410	HIS	0	-0.053	-0.039	2.855	-2.110	0.084	0.337	-1.077	-1.454	0.008
6	A	411	HIS	0	0.030	0.016	5.734	0.179	0.179	0.000	0.000	0.000	0.000
7	A	412	ALA	0	0.001	0.001	7.418	0.086	0.086	0.000	0.000	0.000	0.000
8	A	413	TRP	0	0.047	0.006	6.198	0.305	0.305	0.000	0.000	0.000	0.000
9	A	414	HIS	0	0.011	0.025	9.324	0.056	0.056	0.000	0.000	0.000	0.000
10	A	415	ARG	1	0.824	0.861	11.349	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	416	LEU	0	-0.003	0.020	12.095	0.025	0.025	0.000	0.000	0.000	0.000
12	A	417	LEU	0	0.020	-0.005	12.076	0.032	0.032	0.000	0.000	0.000	0.000
13	A	418	ASP	-1	-0.774	-0.851	15.075	0.079	0.079	0.000	0.000	0.000	0.000
14	A	419	ARG	1	0.783	0.871	17.081	0.107	0.107	0.000	0.000	0.000	0.000
15	A	420	ALA	0	0.008	0.012	17.828	0.009	0.009	0.000	0.000	0.000	0.000
16	A	421	LEU	0	-0.045	-0.018	18.082	0.008	0.008	0.000	0.000	0.000	0.000
17	A	422	SER	0	-0.032	-0.039	20.814	0.012	0.012	0.000	0.000	0.000	0.000
18	A	423	GLU	-1	-0.822	-0.878	22.588	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	424	GLN	0	-0.071	-0.029	24.026	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	425	HIS	0	-0.007	0.002	19.790	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	426	PHE	0	0.010	0.002	17.660	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	427	GLN	0	0.009	0.006	22.812	0.004	0.004	0.000	0.000	0.000	0.000
23	A	428	LEU	0	-0.029	-0.009	25.141	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	429	TYR	0	-0.006	-0.014	26.212	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	430	PHE	0	-0.001	-0.008	28.284	0.006	0.006	0.000	0.000	0.000	0.000
26	A	431	GLN	0	0.010	0.005	28.276	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	432	PRO	0	0.037	0.024	31.504	0.008	0.008	0.000	0.000	0.000	0.000
28	A	433	VAL	0	-0.032	-0.007	34.118	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	434	VAL	0	0.019	0.015	36.556	0.005	0.005	0.000	0.000	0.000	0.000
30	A	435	ALA	0	0.019	0.000	39.996	0.000	0.000	0.000	0.000	0.000	0.000
31	A	436	ALA	0	0.021	0.020	42.123	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	437	ARG	1	0.920	0.957	43.104	0.053	0.053	0.000	0.000	0.000	0.000
33	A	438	ASP	-1	-0.859	-0.945	45.524	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	439	THR	0	0.048	0.029	40.986	0.001	0.001	0.000	0.000	0.000	0.000
35	A	440	HIS	0	-0.028	-0.005	41.852	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	441	LEU	0	-0.068	-0.022	44.128	0.002	0.002	0.000	0.000	0.000	0.000
37	A	442	VAL	0	0.027	0.011	39.547	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	443	LEU	0	-0.076	-0.036	39.942	0.005	0.005	0.000	0.000	0.000	0.000
39	A	444	HIS	0	-0.017	-0.017	35.553	0.001	0.001	0.000	0.000	0.000	0.000
40	A	445	TYR	0	0.014	0.014	34.239	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	446	LYS	1	0.826	0.916	27.919	0.104	0.104	0.000	0.000	0.000	0.000
42	A	447	VAL	0	-0.010	-0.009	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	448	LEU	0	-0.072	-0.041	24.668	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	449	SER	0	0.016	0.009	21.404	0.007	0.007	0.000	0.000	0.000	0.000
45	A	450	ARG	1	0.748	0.816	21.030	0.205	0.205	0.000	0.000	0.000	0.000
46	A	451	LEU	0	0.000	0.008	16.607	0.015	0.015	0.000	0.000	0.000	0.000
47	A	452	LEU	0	0.009	0.005	20.255	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	453	ASP	-1	-0.774	-0.859	18.374	-0.334	-0.334	0.000	0.000	0.000	0.000
49	A	454	GLU	-1	-0.871	-0.933	18.759	-0.323	-0.323	0.000	0.000	0.000	0.000
50	A	455	GLN	0	-0.129	-0.078	20.119	0.041	0.041	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.017	0.003	23.118	0.020	0.020	0.000	0.000	0.000	0.000
52	A	457	GLN	0	-0.084	-0.054	20.718	0.018	0.018	0.000	0.000	0.000	0.000
53	A	458	THR	0	-0.024	-0.001	21.139	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	459	ILE	0	0.014	0.003	15.209	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	460	PRO	0	0.026	-0.003	17.901	0.031	0.031	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.092	0.044	17.020	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	462	GLY	0	-0.007	0.000	16.314	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	463	ARG	1	0.872	0.925	12.692	0.514	0.514	0.000	0.000	0.000	0.000
59	A	464	PHE	0	0.044	0.027	11.901	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	465	LEU	0	0.026	0.021	13.495	0.047	0.047	0.000	0.000	0.000	0.000
61	A	466	PRO	0	0.034	0.002	11.185	0.047	0.047	0.000	0.000	0.000	0.000
62	A	467	TRP	0	-0.023	-0.004	3.896	0.080	0.214	-0.001	-0.020	-0.113	0.000
63	A	468	LEU	0	0.017	0.003	10.931	0.093	0.093	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.959	-0.966	14.065	0.029	0.029	0.000	0.000	0.000	0.000
65	A	470	ARG	1	0.883	0.948	6.314	0.154	0.154	0.000	0.000	0.000	0.000
66	A	471	PHE	0	-0.034	-0.016	8.397	0.113	0.113	0.000	0.000	0.000	0.000
67	A	472	GLY	0	0.016	0.028	13.576	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	473	TRP	0	-0.052	-0.048	14.162	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	474	THR	0	0.029	0.007	18.237	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	475	SER	0	0.062	0.039	19.661	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	476	ARG	1	0.841	0.906	18.443	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	477	LEU	0	0.012	0.014	19.587	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	478	ASP	-1	-0.769	-0.827	22.244	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	479	LEU	0	-0.019	-0.014	25.188	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	480	LEU	0	-0.032	0.008	23.291	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	481	MET	0	-0.015	-0.014	24.568	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	482	LEU	0	0.016	0.017	27.275	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	483	GLU	-1	-0.774	-0.875	30.450	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	484	GLN	0	-0.045	-0.031	26.539	0.004	0.004	0.000	0.000	0.000	0.000
80	A	485	VAL	0	0.014	-0.001	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.013	-0.015	32.530	0.001	0.001	0.000	0.000	0.000	0.000
82	A	487	ARG	1	0.826	0.891	33.081	0.037	0.037	0.000	0.000	0.000	0.000
83	A	488	GLN	0	-0.002	0.003	33.732	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	489	MET	0	-0.028	0.004	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	490	ALA	0	0.017	0.024	38.424	0.002	0.002	0.000	0.000	0.000	0.000
86	A	491	SER	0	-0.119	-0.068	38.654	0.000	0.000	0.000	0.000	0.000	0.000
87	A	492	HIS	0	-0.014	-0.001	36.974	0.002	0.002	0.000	0.000	0.000	0.000
88	A	493	GLU	-1	-0.818	-0.919	42.334	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	494	ASP	-1	-0.840	-0.920	39.796	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	495	CYS	0	-0.024	-0.005	39.991	0.002	0.002	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.021	-0.017	34.157	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	497	ALA	0	0.027	0.015	33.510	0.005	0.005	0.000	0.000	0.000	0.000
93	A	498	LEU	0	0.005	0.010	27.674	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	499	ASN	0	0.006	0.001	24.735	0.006	0.006	0.000	0.000	0.000	0.000
95	A	500	LEU	0	0.017	0.015	27.115	0.005	0.005	0.000	0.000	0.000	0.000
96	A	501	SER	0	-0.027	-0.043	22.457	0.003	0.003	0.000	0.000	0.000	0.000
97	A	502	ALA	0	0.052	-0.001	23.368	0.010	0.010	0.000	0.000	0.000	0.000
98	A	503	ALA	0	-0.033	-0.011	20.958	0.012	0.012	0.000	0.000	0.000	0.000
99	A	504	THR	0	-0.009	-0.049	23.046	0.015	0.015	0.000	0.000	0.000	0.000
100	A	505	LEU	0	-0.048	-0.025	26.215	0.004	0.004	0.000	0.000	0.000	0.000
101	A	506	ALA	0	-0.013	0.004	24.987	0.002	0.002	0.000	0.000	0.000	0.000
102	A	507	ASP	-1	-0.822	-0.905	25.743	0.078	0.078	0.000	0.000	0.000	0.000
103	A	508	PRO	0	0.014	-0.008	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	509	HIS	0	-0.045	-0.007	27.790	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	510	ALA	0	0.016	0.013	26.917	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	511	LEU	0	0.040	0.011	29.023	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	512	ASN	0	0.014	0.013	31.687	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	513	ARG	1	0.913	0.970	30.553	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	514	VAL	0	0.024	0.014	30.188	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	515	PHE	0	0.021	-0.004	32.810	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	516	GLU	-1	-0.840	-0.892	36.062	0.010	0.010	0.000	0.000	0.000	0.000
112	A	517	ILE	0	-0.030	-0.011	31.686	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	518	LEU	0	-0.005	0.004	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.874	0.902	37.642	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	520	GLN	0	-0.101	-0.049	37.511	0.000	0.000	0.000	0.000	0.000	0.000
116	A	521	HIS	1	0.836	0.922	36.483	0.020	0.020	0.000	0.000	0.000	0.000
117	A	522	SER	0	0.041	0.012	40.829	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	523	ASP	-1	-0.921	-0.959	43.041	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	524	LEU	0	0.012	0.001	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	525	GLY	0	0.011	0.009	40.705	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	526	PRO	0	-0.022	-0.032	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	527	ARG	1	0.778	0.899	40.662	0.042	0.042	0.000	0.000	0.000	0.000
123	A	528	LEU	0	-0.004	0.000	33.470	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.024	-0.007	35.512	0.006	0.006	0.000	0.000	0.000	0.000
125	A	530	LEU	0	0.002	0.005	31.647	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	531	GLU	-1	-0.704	-0.823	30.389	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	532	ILE	0	0.024	0.026	28.790	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	533	GLY	0	-0.002	-0.012	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	534	GLU	-1	-0.790	-0.894	27.637	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	535	GLU	-1	-0.905	-0.956	22.962	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	536	GLN	0	-0.036	-0.008	21.162	0.011	0.011	0.000	0.000	0.000	0.000
132	A	537	LEU	0	0.037	0.026	25.480	0.008	0.008	0.000	0.000	0.000	0.000
133	A	538	PRO	0	-0.008	-0.013	29.223	0.005	0.005	0.000	0.000	0.000	0.000
134	A	539	GLU	-1	-0.780	-0.883	30.712	0.013	0.013	0.000	0.000	0.000	0.000
135	A	540	GLN	0	0.039	0.006	33.645	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	541	ALA	0	-0.019	-0.014	37.232	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	542	MET	0	-0.020	-0.025	33.608	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	543	LEU	0	0.017	0.028	33.849	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	544	GLU	-1	-0.743	-0.842	35.882	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	545	GLN	0	-0.088	-0.035	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	546	LEU	0	0.012	0.008	32.966	0.000	0.000	0.000	0.000	0.000	0.000
142	A	547	THR	0	0.007	-0.013	36.869	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	548	ARG	1	0.874	0.933	39.232	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	549	ARG	1	0.939	0.972	37.338	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	550	LEU	0	-0.009	-0.005	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	551	ARG	1	0.832	0.927	39.654	0.018	0.018	0.000	0.000	0.000	0.000
147	A	552	GLU	-1	-0.943	-0.990	43.177	0.002	0.002	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.080	-0.035	39.241	0.001	0.001	0.000	0.000	0.000	0.000
149	A	554	GLY	0	0.012	0.019	42.726	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	555	PHE	0	0.007	0.027	37.733	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	556	SER	0	0.006	0.011	39.112	0.004	0.004	0.000	0.000	0.000	0.000
152	A	557	LEU	0	-0.030	-0.014	33.867	0.000	0.000	0.000	0.000	0.000	0.000
153	A	558	SER	0	0.024	0.015	35.045	0.002	0.002	0.000	0.000	0.000	0.000
154	A	559	LEU	0	-0.011	0.003	32.454	0.001	0.001	0.000	0.000	0.000	0.000
155	A	560	GLN	0	-0.023	-0.015	27.407	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	561	ARG	1	0.829	0.889	24.551	0.116	0.116	0.000	0.000	0.000	0.000
157	A	562	PHE	0	0.010	0.011	29.122	0.002	0.002	0.000	0.000	0.000	0.000
158	A	563	GLY	0	0.046	-0.001	32.208	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	564	GLY	0	0.025	0.021	30.248	0.002	0.002	0.000	0.000	0.000	0.000
160	A	565	ARG	1	0.805	0.893	27.469	0.030	0.030	0.000	0.000	0.000	0.000
161	A	566	PHE	0	0.037	0.021	33.227	0.005	0.005	0.000	0.000	0.000	0.000
162	A	567	SER	0	0.009	-0.001	36.188	0.002	0.002	0.000	0.000	0.000	0.000
163	A	568	MET	0	-0.034	-0.012	34.974	0.003	0.003	0.000	0.000	0.000	0.000
164	A	569	ILE	0	0.005	0.003	38.375	0.002	0.002	0.000	0.000	0.000	0.000
165	A	570	GLY	0	0.033	0.014	40.209	0.001	0.001	0.000	0.000	0.000	0.000
166	A	571	ASN	0	-0.062	-0.048	38.955	0.001	0.001	0.000	0.000	0.000	0.000
167	A	572	LEU	0	-0.012	-0.013	36.996	0.002	0.002	0.000	0.000	0.000	0.000
168	A	573	ALA	0	0.034	0.028	40.787	0.000	0.000	0.000	0.000	0.000	0.000
169	A	574	ARG	1	0.821	0.893	42.962	0.004	0.004	0.000	0.000	0.000	0.000
170	A	575	LEU	0	-0.065	-0.015	37.907	0.002	0.002	0.000	0.000	0.000	0.000
171	A	576	GLY	0	0.035	0.026	42.050	0.001	0.001	0.000	0.000	0.000	0.000
172	A	577	LEU	0	-0.041	-0.029	37.146	0.000	0.000	0.000	0.000	0.000	0.000
173	A	578	ALA	0	0.017	0.008	39.353	0.000	0.000	0.000	0.000	0.000	0.000
174	A	579	TYR	0	-0.058	-0.068	34.747	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	580	LEU	0	-0.018	-0.011	35.865	0.002	0.002	0.000	0.000	0.000	0.000
176	A	581	LYS	1	0.809	0.914	32.128	0.077	0.077	0.000	0.000	0.000	0.000
177	A	582	ILE	0	-0.001	0.005	32.680	0.000	0.000	0.000	0.000	0.000	0.000
178	A	583	ASP	-1	-0.796	-0.872	27.812	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	584	GLY	0	0.043	0.018	30.005	0.004	0.004	0.000	0.000	0.000	0.000
180	A	585	SER	0	-0.052	-0.046	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	586	TYR	0	0.005	-0.009	29.951	0.002	0.002	0.000	0.000	0.000	0.000
182	A	587	ILE	0	-0.010	-0.010	33.165	0.006	0.006	0.000	0.000	0.000	0.000
183	A	588	ARG	1	0.754	0.867	28.720	0.149	0.149	0.000	0.000	0.000	0.000
184	A	589	ASP	-1	-0.781	-0.892	32.937	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	590	ILE	0	-0.055	-0.027	35.666	0.006	0.006	0.000	0.000	0.000	0.000
186	A	591	ASP	-1	-0.885	-0.932	38.320	-0.099	-0.099	0.000	0.000	0.000	0.000
187	A	592	GLN	0	-0.106	-0.066	38.043	0.002	0.002	0.000	0.000	0.000	0.000
188	A	593	GLU	-1	-0.863	-0.916	35.394	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	594	SER	0	-0.004	-0.023	39.810	0.001	0.001	0.000	0.000	0.000	0.000
190	A	595	ASP	-1	-0.921	-0.960	39.673	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	596	LYS	1	0.779	0.900	33.554	0.116	0.116	0.000	0.000	0.000	0.000
192	A	597	ARG	1	0.890	0.918	38.509	0.067	0.067	0.000	0.000	0.000	0.000
193	A	598	LEU	0	0.020	0.021	41.458	0.003	0.003	0.000	0.000	0.000	0.000
194	A	599	PHE	0	-0.025	-0.009	34.746	0.004	0.004	0.000	0.000	0.000	0.000
195	A	600	ILE	0	0.020	0.003	36.667	0.003	0.003	0.000	0.000	0.000	0.000
196	A	601	GLU	-1	-0.793	-0.880	40.376	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	602	ALA	0	-0.055	-0.018	41.789	0.004	0.004	0.000	0.000	0.000	0.000
198	A	603	ILE	0	0.004	-0.002	36.918	0.003	0.003	0.000	0.000	0.000	0.000
199	A	604	GLN	0	-0.028	-0.034	41.292	0.002	0.002	0.000	0.000	0.000	0.000
200	A	605	ARG	1	0.805	0.884	44.073	0.046	0.046	0.000	0.000	0.000	0.000
201	A	606	ALA	0	-0.019	-0.006	43.040	0.003	0.003	0.000	0.000	0.000	0.000
202	A	607	ALA	0	0.009	-0.006	41.930	0.002	0.002	0.000	0.000	0.000	0.000
203	A	608	HIS	0	0.026	0.015	43.947	0.000	0.000	0.000	0.000	0.000	0.000
204	A	609	SER	0	-0.078	-0.038	47.373	0.002	0.002	0.000	0.000	0.000	0.000
205	A	610	ILE	0	-0.087	-0.040	42.613	0.003	0.003	0.000	0.000	0.000	0.000
206	A	611	ASP	-1	-0.925	-0.948	46.271	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	612	LEU	0	-0.015	0.009	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	613	PRO	0	-0.027	-0.017	42.080	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	614	LEU	0	-0.001	0.002	39.184	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	615	ILE	0	-0.021	-0.022	35.689	0.000	0.000	0.000	0.000	0.000	0.000
211	A	616	ALA	0	0.026	0.030	35.349	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	617	GLU	-1	-0.823	-0.939	29.352	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	618	ARG	1	0.807	0.884	23.304	0.167	0.167	0.000	0.000	0.000	0.000
214	A	619	VAL	0	0.041	0.035	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	620	GLU	-1	-0.903	-0.935	28.996	-0.187	-0.187	0.000	0.000	0.000	0.000
216	A	621	THR	0	-0.016	-0.023	33.292	0.001	0.001	0.000	0.000	0.000	0.000
217	A	622	GLU	-1	-0.864	-0.949	36.674	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	623	GLY	0	0.002	0.009	39.654	0.006	0.006	0.000	0.000	0.000	0.000
219	A	624	GLU	-1	-0.681	-0.832	33.959	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	625	LEU	0	-0.003	0.002	38.683	0.006	0.006	0.000	0.000	0.000	0.000
221	A	626	GLN	0	-0.045	-0.031	40.724	0.004	0.004	0.000	0.000	0.000	0.000
222	A	627	VAL	0	0.053	0.028	41.236	0.005	0.005	0.000	0.000	0.000	0.000
223	A	628	ILE	0	-0.003	-0.012	37.460	0.004	0.004	0.000	0.000	0.000	0.000
224	A	629	ARG	1	0.862	0.928	42.013	0.070	0.070	0.000	0.000	0.000	0.000
225	A	630	GLU	-1	-0.893	-0.912	45.077	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	631	MET	0	-0.054	-0.024	43.063	0.002	0.002	0.000	0.000	0.000	0.000
227	A	632	GLY	0	-0.007	0.025	46.268	0.003	0.003	0.000	0.000	0.000	0.000
228	A	633	LEU	0	-0.033	-0.015	39.736	0.002	0.002	0.000	0.000	0.000	0.000
229	A	634	TYR	0	-0.011	-0.008	42.171	0.000	0.000	0.000	0.000	0.000	0.000
230	A	635	GLY	0	-0.004	-0.021	40.238	0.001	0.001	0.000	0.000	0.000	0.000
231	A	636	VAL	0	-0.007	0.005	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	637	GLN	0	0.015	-0.002	30.642	0.007	0.007	0.000	0.000	0.000	0.000
233	A	638	GLY	0	0.002	0.001	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	639	GLN	0	-0.015	-0.034	28.124	0.011	0.011	0.000	0.000	0.000	0.000
235	A	640	LEU	0	-0.040	0.001	30.884	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	641	PHE	0	-0.032	-0.022	33.955	0.006	0.006	0.000	0.000	0.000	0.000
237	A	642	GLY	0	0.007	0.018	32.940	0.004	0.004	0.000	0.000	0.000	0.000
238	A	643	GLU	-1	-0.816	-0.883	25.794	-0.222	-0.222	0.000	0.000	0.000	0.000
239	A	644	PRO	0	-0.061	-0.038	27.064	0.010	0.010	0.000	0.000	0.000	0.000
240	A	645	ALA	0	0.035	0.031	28.744	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	646	PRO	0	0.023	0.007	29.368	0.005	0.005	0.000	0.000	0.000	0.000
242	A	647	TRP	0	-0.016	-0.006	31.136	0.001	0.001	0.000	0.000	0.000	0.000
243	A	648	GLY	0	-0.018	0.005	34.582	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:406:SER)