FMO DATABASE

FMODB ID: K9793

Calculation Name: 3L3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VSC3

Base Structure: X-ray

Registration Date: 2023-06-21

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	266
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3071164.075558
FMO2-HF: Nuclear repulsion	2964858.045486
FMO2-HF: Total energy	-106306.030072
FMO2-MP2: Total energy	-106617.603502

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:253:SER)

Summations of interaction energy for fragment #1(A:253: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.
-31.671	-23.865	11.187	-9.766	-9.227	-0.068

Interaction energy analysis for fragmet #1(A:253:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.017

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	255	ALA	0	-0.017	-0.008	2.950	-4.822	-1.143	0.282	-1.943	-2.018	0.010
4	A	256	ASP	-1	-0.918	-0.959	1.799	-26.990	-26.535	9.862	-5.682	-4.634	-0.054
5	A	257	ALA	0	0.046	0.030	4.449	0.919	1.138	-0.001	-0.041	-0.177	0.000
6	A	258	VAL	0	-0.007	-0.006	6.121	0.826	0.826	0.000	0.000	0.000	0.000
7	A	259	THR	0	0.016	-0.007	7.365	0.290	0.290	0.000	0.000	0.000	0.000
8	A	260	ALA	0	0.031	0.037	9.066	0.251	0.251	0.000	0.000	0.000	0.000
9	A	261	TRP	0	-0.030	-0.002	10.676	0.352	0.352	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.068	-0.032	12.509	0.170	0.170	0.000	0.000	0.000	0.000
11	A	263	PRO	0	-0.030	-0.021	15.060	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	264	GLU	-1	-0.836	-0.927	16.043	-0.425	-0.425	0.000	0.000	0.000	0.000
13	A	265	ASN	0	-0.113	-0.062	16.415	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	266	LYS	1	0.881	0.929	16.171	0.267	0.267	0.000	0.000	0.000	0.000
15	A	267	GLN	0	-0.020	0.005	11.542	0.064	0.064	0.000	0.000	0.000	0.000
16	A	268	SER	0	0.018	0.003	11.375	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	269	ASP	-1	-0.885	-0.959	11.931	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	270	VAL	0	0.022	0.009	10.927	0.082	0.082	0.000	0.000	0.000	0.000
19	A	271	SER	0	-0.023	-0.008	6.867	0.027	0.027	0.000	0.000	0.000	0.000
20	A	272	GLN	0	-0.059	-0.035	8.189	0.333	0.333	0.000	0.000	0.000	0.000
21	A	273	ILE	0	-0.054	-0.013	10.807	0.116	0.116	0.000	0.000	0.000	0.000
22	A	274	TRP	0	0.020	-0.010	7.640	0.011	0.011	0.000	0.000	0.000	0.000
23	A	275	HIS	0	0.020	0.022	4.022	-0.517	-0.264	0.000	-0.057	-0.196	0.000
24	A	276	ALA	0	-0.078	-0.034	7.573	0.011	0.011	0.000	0.000	0.000	0.000
25	A	277	PHE	0	-0.025	-0.019	8.679	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	278	GLU	-1	-0.859	-0.942	2.743	0.576	3.598	1.044	-2.001	-2.065	-0.024
27	A	279	HIS	0	-0.050	-0.023	5.857	-0.240	-0.240	0.000	0.000	0.000	0.000
28	A	280	GLU	-1	-0.791	-0.852	8.537	0.085	0.085	0.000	0.000	0.000	0.000
29	A	281	GLU	-1	-0.889	-0.955	10.145	0.163	0.163	0.000	0.000	0.000	0.000
30	A	282	HIS	0	0.003	-0.019	11.032	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	283	ALA	0	-0.012	0.017	6.992	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	284	ASN	0	-0.024	-0.021	5.215	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	285	THR	0	0.058	0.027	5.990	-0.185	-0.185	0.000	0.000	0.000	0.000
34	A	286	PHE	0	0.018	0.007	8.697	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	287	SER	0	-0.008	-0.017	4.331	-0.227	-0.049	0.000	-0.042	-0.137	0.000
36	A	288	ALA	0	0.054	0.037	6.258	-0.410	-0.410	0.000	0.000	0.000	0.000
37	A	289	PHE	0	-0.020	-0.011	7.638	0.077	0.077	0.000	0.000	0.000	0.000
38	A	290	LEU	0	-0.010	-0.010	8.284	0.130	0.130	0.000	0.000	0.000	0.000
39	A	291	ASP	-1	-0.868	-0.942	5.802	-2.889	-2.889	0.000	0.000	0.000	0.000
40	A	292	ARG	1	0.677	0.735	9.109	0.578	0.578	0.000	0.000	0.000	0.000
41	A	293	LEU	0	-0.077	-0.020	12.183	0.132	0.132	0.000	0.000	0.000	0.000
42	A	294	SER	0	-0.049	-0.037	11.599	0.065	0.065	0.000	0.000	0.000	0.000
43	A	295	ASP	-1	-0.898	-0.931	13.508	-0.557	-0.557	0.000	0.000	0.000	0.000
44	A	296	THR	0	-0.073	-0.021	15.628	0.088	0.088	0.000	0.000	0.000	0.000
45	A	297	VAL	0	0.003	-0.013	18.788	0.012	0.012	0.000	0.000	0.000	0.000
46	A	298	SER	0	-0.050	-0.029	20.343	0.044	0.044	0.000	0.000	0.000	0.000
47	A	299	ALA	0	0.045	0.038	23.304	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	300	ARG	1	0.836	0.877	26.349	0.192	0.192	0.000	0.000	0.000	0.000
49	A	301	ASN	0	-0.019	0.012	25.188	0.014	0.014	0.000	0.000	0.000	0.000
50	A	302	THR	0	0.093	0.050	21.225	0.010	0.010	0.000	0.000	0.000	0.000
51	A	303	SER	0	-0.051	-0.044	23.173	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	304	GLY	0	0.053	0.038	23.174	0.026	0.026	0.000	0.000	0.000	0.000
53	A	305	PHE	0	-0.023	-0.006	18.168	0.009	0.009	0.000	0.000	0.000	0.000
54	A	306	ARG	1	0.957	0.964	14.750	0.638	0.638	0.000	0.000	0.000	0.000
55	A	307	GLU	-1	-0.840	-0.929	18.156	-0.349	-0.349	0.000	0.000	0.000	0.000
56	A	308	GLN	0	-0.050	-0.020	20.852	0.017	0.017	0.000	0.000	0.000	0.000
57	A	309	VAL	0	0.012	0.008	14.975	0.033	0.033	0.000	0.000	0.000	0.000
58	A	310	ALA	0	0.061	0.043	15.898	0.001	0.001	0.000	0.000	0.000	0.000
59	A	311	ALA	0	-0.003	-0.002	16.968	0.038	0.038	0.000	0.000	0.000	0.000
60	A	312	TRP	0	-0.067	-0.038	14.344	0.045	0.045	0.000	0.000	0.000	0.000
61	A	313	LEU	0	0.063	0.027	12.076	0.045	0.045	0.000	0.000	0.000	0.000
62	A	314	GLU	-1	-0.839	-0.914	14.994	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	315	LYS	1	0.829	0.909	16.976	0.232	0.232	0.000	0.000	0.000	0.000
64	A	316	LEU	0	0.002	0.009	13.952	0.036	0.036	0.000	0.000	0.000	0.000
65	A	317	SER	0	0.017	0.024	14.568	0.037	0.037	0.000	0.000	0.000	0.000
66	A	318	ALA	0	-0.068	-0.019	15.534	0.039	0.039	0.000	0.000	0.000	0.000
67	A	319	SER	0	-0.016	-0.003	19.192	0.027	0.027	0.000	0.000	0.000	0.000
68	A	320	ALA	0	0.066	0.013	16.912	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.942	-0.960	17.758	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	322	LEU	0	-0.016	-0.020	19.095	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	323	ARG	1	0.799	0.879	11.856	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	324	GLN	0	0.022	0.015	15.052	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	325	GLN	0	-0.001	0.009	16.766	0.003	0.003	0.000	0.000	0.000	0.000
74	A	326	SER	0	-0.040	-0.040	15.713	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	327	PHE	0	-0.015	-0.014	9.891	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	328	ALA	0	0.054	0.032	13.488	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	329	VAL	0	-0.032	-0.017	16.070	0.002	0.002	0.000	0.000	0.000	0.000
78	A	330	ALA	0	-0.008	-0.003	13.178	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	331	ALA	0	-0.012	0.000	13.175	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	332	ASP	-1	-0.908	-0.936	14.086	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	333	ALA	0	0.009	-0.001	16.256	0.008	0.008	0.000	0.000	0.000	0.000
82	A	334	THR	0	-0.056	-0.045	11.215	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	335	GLU	-1	-0.918	-0.947	14.610	0.061	0.061	0.000	0.000	0.000	0.000
84	A	336	SER	0	0.055	0.022	16.653	0.017	0.017	0.000	0.000	0.000	0.000
85	A	337	CYM	-1	-0.764	-0.778	15.957	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	338	GLU	-1	-0.951	-0.989	13.140	0.103	0.103	0.000	0.000	0.000	0.000
87	A	339	ASP	-1	-0.855	-0.930	17.356	0.030	0.030	0.000	0.000	0.000	0.000
88	A	340	ARG	1	0.892	0.938	20.800	0.076	0.076	0.000	0.000	0.000	0.000
89	A	341	VAL	0	-0.026	0.003	16.811	0.003	0.003	0.000	0.000	0.000	0.000
90	A	342	ALA	0	-0.010	-0.001	20.135	0.010	0.010	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.015	0.002	22.227	0.005	0.005	0.000	0.000	0.000	0.000
92	A	344	THR	0	0.001	-0.020	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	345	TRP	0	-0.017	-0.006	23.141	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	346	ASN	0	0.024	0.000	25.009	0.008	0.008	0.000	0.000	0.000	0.000
95	A	347	ASN	0	-0.012	-0.007	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	348	LEU	0	0.014	0.006	24.229	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	349	ARG	1	0.821	0.890	28.354	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	350	LYS	1	0.973	0.994	30.598	0.017	0.017	0.000	0.000	0.000	0.000
99	A	351	THR	0	-0.047	-0.036	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.022	-0.005	30.817	0.000	0.000	0.000	0.000	0.000	0.000
101	A	353	LEU	0	0.020	0.015	33.303	0.000	0.000	0.000	0.000	0.000	0.000
102	A	354	VAL	0	-0.010	-0.012	36.364	0.000	0.000	0.000	0.000	0.000	0.000
103	A	355	HIS	0	-0.034	-0.012	35.656	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	356	GLN	0	0.027	-0.007	35.086	0.001	0.001	0.000	0.000	0.000	0.000
105	A	357	ALA	0	-0.021	0.000	38.496	0.001	0.001	0.000	0.000	0.000	0.000
106	A	358	SER	0	-0.022	-0.014	40.489	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	359	GLU	-1	-0.920	-0.952	38.766	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	360	GLY	0	-0.008	-0.007	42.019	0.000	0.000	0.000	0.000	0.000	0.000
109	A	361	LEU	0	-0.093	-0.036	38.359	0.002	0.002	0.000	0.000	0.000	0.000
110	A	362	PHE	0	0.040	-0.010	38.585	0.002	0.002	0.000	0.000	0.000	0.000
111	A	363	ASP	-1	-0.792	-0.831	44.338	0.000	0.000	0.000	0.000	0.000	0.000
112	A	364	ASN	0	-0.048	-0.037	47.676	0.000	0.000	0.000	0.000	0.000	0.000
113	A	365	ASP	-1	-0.899	-0.954	44.137	0.020	0.020	0.000	0.000	0.000	0.000
114	A	366	THR	0	0.045	0.001	45.379	0.000	0.000	0.000	0.000	0.000	0.000
115	A	367	GLY	0	-0.012	-0.004	46.402	0.000	0.000	0.000	0.000	0.000	0.000
116	A	368	ALA	0	0.018	0.015	41.430	0.001	0.001	0.000	0.000	0.000	0.000
117	A	369	LEU	0	0.002	0.007	40.797	0.001	0.001	0.000	0.000	0.000	0.000
118	A	370	LEU	0	0.029	0.015	42.125	0.000	0.000	0.000	0.000	0.000	0.000
119	A	371	SER	0	-0.029	-0.016	40.779	0.001	0.001	0.000	0.000	0.000	0.000
120	A	372	LEU	0	-0.043	-0.027	36.080	0.001	0.001	0.000	0.000	0.000	0.000
121	A	373	GLY	0	0.028	0.013	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	374	ARG	1	0.896	0.932	40.227	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	375	GLU	-1	-0.775	-0.844	33.351	0.037	0.037	0.000	0.000	0.000	0.000
124	A	376	MET	0	-0.015	-0.015	32.858	0.001	0.001	0.000	0.000	0.000	0.000
125	A	377	PHE	0	0.053	0.038	36.614	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	378	ARG	1	0.795	0.857	37.310	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	379	LEU	0	-0.015	-0.007	31.414	0.001	0.001	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.806	-0.897	34.436	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	381	ILE	0	-0.014	-0.002	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	382	LEU	0	-0.049	-0.031	32.339	0.001	0.001	0.000	0.000	0.000	0.000
131	A	383	GLU	-1	-0.953	-0.967	32.147	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	384	ASP	-1	-0.865	-0.918	34.351	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	385	ILE	0	-0.113	-0.049	34.858	0.000	0.000	0.000	0.000	0.000	0.000
134	A	386	ALA	0	0.023	0.016	31.828	0.002	0.002	0.000	0.000	0.000	0.000
135	A	387	ARG	1	0.916	0.958	31.511	0.025	0.025	0.000	0.000	0.000	0.000
136	A	388	ASP	-1	-0.814	-0.890	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	389	LYS	1	0.746	0.850	33.998	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	390	VAL	0	-0.092	-0.040	31.417	0.000	0.000	0.000	0.000	0.000	0.000
139	A	398	GLU	-1	-0.858	-0.929	25.157	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	399	ILE	0	-0.087	-0.049	25.444	0.007	0.007	0.000	0.000	0.000	0.000
141	A	400	GLU	-1	-0.739	-0.851	23.230	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	401	VAL	0	-0.019	-0.012	25.282	0.013	0.013	0.000	0.000	0.000	0.000
143	A	402	TYR	0	-0.059	-0.040	27.796	0.005	0.005	0.000	0.000	0.000	0.000
144	A	403	LEU	0	0.004	0.018	22.394	0.007	0.007	0.000	0.000	0.000	0.000
145	A	404	ALA	0	0.016	0.007	26.483	0.012	0.012	0.000	0.000	0.000	0.000
146	A	405	PHE	0	-0.033	-0.037	27.355	0.008	0.008	0.000	0.000	0.000	0.000
147	A	406	GLN	0	0.051	0.033	26.514	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	407	THR	0	-0.047	-0.025	25.074	0.006	0.006	0.000	0.000	0.000	0.000
149	A	408	MET	0	-0.035	-0.013	27.231	0.006	0.006	0.000	0.000	0.000	0.000
150	A	409	LEU	0	-0.055	-0.032	30.632	0.001	0.001	0.000	0.000	0.000	0.000
151	A	410	ALA	0	0.052	0.042	30.187	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	411	GLU	-1	-0.907	-0.941	32.311	0.063	0.063	0.000	0.000	0.000	0.000
153	A	412	LYS	1	0.859	0.924	34.654	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	413	LEU	0	-0.030	-0.014	36.301	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	414	GLN	0	-0.062	-0.017	36.135	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	415	LEU	0	0.028	0.010	32.091	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	416	SER	0	-0.051	-0.028	30.471	0.008	0.008	0.000	0.000	0.000	0.000
158	A	417	THR	0	-0.028	-0.008	26.106	0.002	0.002	0.000	0.000	0.000	0.000
159	A	427	VAL	0	-0.019	-0.024	27.117	0.000	0.000	0.000	0.000	0.000	0.000
160	A	428	SER	0	-0.037	-0.022	23.881	0.001	0.001	0.000	0.000	0.000	0.000
161	A	429	GLY	0	0.068	0.050	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	430	VAL	0	0.017	0.012	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	431	THR	0	-0.049	-0.041	31.575	0.007	0.007	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.014	-0.005	34.496	0.000	0.000	0.000	0.000	0.000	0.000
165	A	433	ASN	0	-0.035	-0.039	35.415	0.002	0.002	0.000	0.000	0.000	0.000
166	A	434	ASP	-1	-0.773	-0.869	35.453	0.027	0.027	0.000	0.000	0.000	0.000
167	A	435	LEU	0	-0.016	-0.008	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.736	0.836	36.749	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	437	THR	0	0.024	0.015	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	438	ALA	0	0.076	0.035	37.318	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	439	GLU	-1	-0.740	-0.843	38.780	0.039	0.039	0.000	0.000	0.000	0.000
172	A	440	ALA	0	-0.022	-0.014	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	441	MET	0	-0.014	-0.007	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	442	VAL	0	0.006	0.018	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	443	ARG	1	0.792	0.885	41.414	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	444	SER	0	-0.027	0.003	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	445	ARG	1	0.870	0.888	41.775	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	446	GLU	-1	-0.774	-0.838	42.983	0.019	0.019	0.000	0.000	0.000	0.000
179	A	447	GLU	-1	-1.030	-1.014	45.420	0.013	0.013	0.000	0.000	0.000	0.000
180	A	448	ASN	0	-0.093	-0.050	48.632	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	449	GLU	-1	-0.784	-0.869	45.442	0.001	0.001	0.000	0.000	0.000	0.000
182	A	450	PHE	0	-0.021	-0.006	42.908	0.000	0.000	0.000	0.000	0.000	0.000
183	A	451	THR	0	0.040	0.035	46.253	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	452	ASP	-1	-0.797	-0.892	49.247	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	453	TRP	0	-0.091	-0.050	39.177	0.000	0.000	0.000	0.000	0.000	0.000
186	A	454	PHE	0	-0.026	-0.027	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	455	SER	0	-0.007	-0.012	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	456	LEU	0	-0.036	-0.008	45.942	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	457	TRP	0	0.012	0.022	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	458	GLY	0	0.033	0.003	41.118	0.000	0.000	0.000	0.000	0.000	0.000
191	A	459	PRO	0	-0.017	-0.024	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	460	TRP	0	0.019	0.004	41.610	0.002	0.002	0.000	0.000	0.000	0.000
193	A	461	HIS	0	-0.001	-0.015	45.040	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	462	ALA	0	-0.084	-0.036	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	463	VAL	0	0.042	0.017	44.637	0.000	0.000	0.000	0.000	0.000	0.000
196	A	464	LEU	0	-0.027	-0.002	46.982	0.000	0.000	0.000	0.000	0.000	0.000
197	A	465	LYS	1	0.897	0.966	46.049	0.014	0.014	0.000	0.000	0.000	0.000
198	A	466	ARG	1	0.744	0.866	45.396	0.004	0.004	0.000	0.000	0.000	0.000
199	A	467	THR	0	-0.027	-0.015	50.035	0.000	0.000	0.000	0.000	0.000	0.000
200	A	468	GLU	-1	-0.869	-0.927	52.249	0.000	0.000	0.000	0.000	0.000	0.000
201	A	469	ALA	0	0.037	0.015	54.115	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	470	ASP	-1	-0.927	-0.969	55.142	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	471	ARG	1	0.800	0.868	56.777	0.000	0.000	0.000	0.000	0.000	0.000
204	A	472	TRP	0	0.013	0.003	49.654	0.000	0.000	0.000	0.000	0.000	0.000
205	A	473	ALA	0	-0.009	-0.010	55.268	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	474	GLN	0	-0.029	-0.012	57.957	0.000	0.000	0.000	0.000	0.000	0.000
207	A	475	ALA	0	0.009	0.000	55.377	0.000	0.000	0.000	0.000	0.000	0.000
208	A	476	GLU	-1	-0.809	-0.906	52.914	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	477	GLU	-1	-0.953	-0.971	56.332	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	478	GLN	0	-0.002	0.007	59.256	0.000	0.000	0.000	0.000	0.000	0.000
211	A	479	LYS	1	0.832	0.924	51.607	0.016	0.016	0.000	0.000	0.000	0.000
212	A	480	TYR	0	-0.033	-0.015	57.087	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	481	GLU	-1	-0.925	-0.947	59.888	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	482	MET	0	0.015	0.006	59.540	0.000	0.000	0.000	0.000	0.000	0.000
215	A	483	LEU	0	-0.039	-0.029	56.155	0.000	0.000	0.000	0.000	0.000	0.000
216	A	484	GLU	-1	-0.956	-0.982	59.962	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	485	ASN	0	-0.078	-0.036	63.205	0.000	0.000	0.000	0.000	0.000	0.000
218	A	486	GLU	-1	-0.812	-0.904	62.901	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	487	TYR	0	-0.066	-0.024	56.603	0.000	0.000	0.000	0.000	0.000	0.000
220	A	488	PRO	0	0.009	0.007	61.389	0.000	0.000	0.000	0.000	0.000	0.000
221	A	489	GLN	0	-0.078	-0.044	63.125	0.000	0.000	0.000	0.000	0.000	0.000
222	A	490	ARG	1	0.860	0.903	61.131	0.011	0.011	0.000	0.000	0.000	0.000
223	A	491	VAL	0	-0.002	0.008	58.819	0.000	0.000	0.000	0.000	0.000	0.000
224	A	492	ALA	0	0.024	0.018	61.457	0.000	0.000	0.000	0.000	0.000	0.000
225	A	493	ASP	-1	-0.876	-0.947	64.536	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	494	ARG	1	0.924	0.968	57.805	0.013	0.013	0.000	0.000	0.000	0.000
227	A	495	LEU	0	0.000	0.006	59.913	0.000	0.000	0.000	0.000	0.000	0.000
228	A	496	LYS	1	0.915	0.966	62.915	0.012	0.012	0.000	0.000	0.000	0.000
229	A	497	ALA	0	-0.084	-0.045	65.031	0.000	0.000	0.000	0.000	0.000	0.000
230	A	498	SER	0	-0.003	0.001	61.418	0.000	0.000	0.000	0.000	0.000	0.000
231	A	499	GLY	0	-0.061	-0.014	63.681	0.000	0.000	0.000	0.000	0.000	0.000
232	A	500	LEU	0	-0.012	-0.019	58.890	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	501	SER	0	-0.016	-0.016	61.789	0.000	0.000	0.000	0.000	0.000	0.000
234	A	502	GLY	0	0.007	-0.005	62.048	0.000	0.000	0.000	0.000	0.000	0.000
235	A	503	ASP	-1	-0.875	-0.933	56.218	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	504	ALA	0	0.044	0.014	55.262	0.001	0.001	0.000	0.000	0.000	0.000
237	A	505	ASP	-1	-0.830	-0.892	52.031	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	506	ALA	0	-0.015	0.010	54.064	0.001	0.001	0.000	0.000	0.000	0.000
239	A	507	GLU	-1	-0.997	-1.000	56.796	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	508	ARG	1	0.827	0.874	51.370	0.031	0.031	0.000	0.000	0.000	0.000
241	A	509	GLU	-1	-0.967	-0.967	50.936	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	510	ALA	0	-0.009	0.001	52.710	0.001	0.001	0.000	0.000	0.000	0.000
243	A	511	GLY	0	0.032	0.003	55.628	0.001	0.001	0.000	0.000	0.000	0.000
244	A	512	ALA	0	0.037	-0.003	50.056	0.001	0.001	0.000	0.000	0.000	0.000
245	A	513	GLN	0	-0.012	0.000	51.656	0.001	0.001	0.000	0.000	0.000	0.000
246	A	514	VAL	0	0.017	0.014	53.006	0.001	0.001	0.000	0.000	0.000	0.000
247	A	515	MET	0	0.004	0.020	52.065	0.001	0.001	0.000	0.000	0.000	0.000
248	A	516	ARG	1	0.995	0.995	47.333	0.019	0.019	0.000	0.000	0.000	0.000
249	A	517	GLU	-1	-0.913	-0.954	51.381	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	518	THR	0	-0.055	-0.039	54.304	0.001	0.001	0.000	0.000	0.000	0.000
251	A	519	GLU	-1	-0.896	-0.943	50.024	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	520	GLN	0	-0.009	-0.018	48.868	0.001	0.001	0.000	0.000	0.000	0.000
253	A	521	GLN	0	-0.040	-0.014	52.382	0.001	0.001	0.000	0.000	0.000	0.000
254	A	522	ILE	0	0.005	0.002	55.551	0.001	0.001	0.000	0.000	0.000	0.000
255	A	523	TYR	0	-0.029	-0.036	50.715	0.001	0.001	0.000	0.000	0.000	0.000
256	A	524	ARG	1	0.800	0.884	52.578	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	525	GLN	0	-0.049	-0.033	53.798	0.001	0.001	0.000	0.000	0.000	0.000
258	A	526	LEU	0	0.011	0.009	53.218	0.001	0.001	0.000	0.000	0.000	0.000
259	A	527	THR	0	0.029	0.000	50.220	0.001	0.001	0.000	0.000	0.000	0.000
260	A	528	ASP	-1	-0.826	-0.892	53.164	0.004	0.004	0.000	0.000	0.000	0.000
261	A	529	GLU	-1	-0.926	-0.936	55.938	0.001	0.001	0.000	0.000	0.000	0.000
262	A	530	VAL	0	-0.051	-0.037	52.920	0.001	0.001	0.000	0.000	0.000	0.000
263	A	531	LEU	0	0.014	0.014	50.210	0.001	0.001	0.000	0.000	0.000	0.000
264	A	532	ALA	0	-0.023	0.009	54.269	0.001	0.001	0.000	0.000	0.000	0.000
265	A	533	LEU	0	-0.040	-0.023	57.258	0.001	0.001	0.000	0.000	0.000	0.000
266	A	534	ARG	1	0.850	0.943	52.297	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:253:SER)