FMO DATABASE

FMODB ID: JL259

Calculation Name: 4LMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LMO

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KTA7

Base Structure: X-ray

Registration Date: 2023-06-22

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3403141.867469
FMO2-HF: Nuclear repulsion	3300398.752258
FMO2-HF: Total energy	-102743.115211
FMO2-MP2: Total energy	-103043.035168

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:294:SER)

Summations of interaction energy for fragment #1(A:294: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.
-7.51	-4.631	1.771	-1.905	-2.746	-0.006

Interaction energy analysis for fragmet #1(A:294:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.031

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	296	SER	0	-0.021	-0.021	3.018	-2.381	-0.342	0.029	-1.022	-1.047	0.004
4	A	297	PHE	0	0.100	0.053	2.368	-0.794	0.046	1.742	-0.883	-1.699	-0.010
5	A	298	MET	0	0.040	0.024	6.096	0.250	0.250	0.000	0.000	0.000	0.000
6	A	299	ARG	1	0.883	0.936	7.051	-1.663	-1.663	0.000	0.000	0.000	0.000
7	A	300	THR	0	0.021	0.014	8.407	0.046	0.046	0.000	0.000	0.000	0.000
8	A	301	LEU	0	0.063	0.022	8.814	0.007	0.007	0.000	0.000	0.000	0.000
9	A	302	GLY	0	0.011	0.010	11.808	0.011	0.011	0.000	0.000	0.000	0.000
10	A	303	PHE	0	-0.071	-0.044	13.721	0.031	0.031	0.000	0.000	0.000	0.000
11	A	304	LEU	0	0.018	0.015	13.541	0.007	0.007	0.000	0.000	0.000	0.000
12	A	305	TYR	0	0.015	-0.001	14.537	0.001	0.001	0.000	0.000	0.000	0.000
13	A	306	GLY	0	-0.046	0.006	16.572	0.001	0.001	0.000	0.000	0.000	0.000
14	A	307	GLY	0	0.046	0.013	16.457	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	308	ARG	1	0.888	0.934	10.826	0.641	0.641	0.000	0.000	0.000	0.000
16	A	309	GLY	0	0.039	0.032	13.965	0.024	0.024	0.000	0.000	0.000	0.000
17	A	310	MET	0	0.017	-0.009	16.413	0.028	0.028	0.000	0.000	0.000	0.000
18	A	311	ARG	1	0.926	0.982	10.164	-0.434	-0.434	0.000	0.000	0.000	0.000
19	A	312	SER	0	0.028	0.013	13.407	0.076	0.076	0.000	0.000	0.000	0.000
20	A	313	PHE	0	-0.011	0.012	15.011	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	314	LEU	0	0.056	0.019	18.611	0.056	0.056	0.000	0.000	0.000	0.000
22	A	315	LEU	0	-0.003	0.002	20.531	0.037	0.037	0.000	0.000	0.000	0.000
23	A	316	ASN	0	-0.077	-0.041	16.893	0.032	0.032	0.000	0.000	0.000	0.000
24	A	317	ARG	1	0.917	0.985	16.156	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	318	LYS	1	0.932	0.964	14.213	-0.948	-0.948	0.000	0.000	0.000	0.000
26	A	319	LYS	1	0.875	0.948	17.791	-0.312	-0.312	0.000	0.000	0.000	0.000
27	A	320	LYS	1	0.911	0.956	16.736	-0.542	-0.542	0.000	0.000	0.000	0.000
28	A	321	THR	0	-0.059	-0.030	19.341	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	322	ALA	0	0.067	0.017	20.346	0.032	0.032	0.000	0.000	0.000	0.000
30	A	323	GLU	-1	-0.846	-0.909	20.163	0.476	0.476	0.000	0.000	0.000	0.000
31	A	324	GLY	0	-0.004	-0.001	16.582	0.089	0.089	0.000	0.000	0.000	0.000
32	A	325	PHE	0	-0.049	-0.025	13.132	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	326	ARG	1	0.854	0.907	17.417	-0.346	-0.346	0.000	0.000	0.000	0.000
34	A	327	LYS	1	0.984	0.985	19.289	-0.473	-0.473	0.000	0.000	0.000	0.000
35	A	328	ILE	0	0.019	0.022	20.870	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	329	GLN	0	0.051	0.014	23.389	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	330	GLY	0	0.086	0.031	27.079	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	331	ARG	1	0.916	0.943	27.459	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	332	ASP	-1	-0.740	-0.822	25.666	0.275	0.275	0.000	0.000	0.000	0.000
40	A	333	LEU	0	0.022	0.021	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	334	ILE	0	0.047	0.027	28.314	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	335	ARG	1	0.818	0.898	28.806	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	336	ILE	0	-0.051	-0.027	24.195	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	337	VAL	0	-0.045	-0.015	28.211	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	338	PHE	0	-0.029	-0.016	31.092	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	339	PHE	0	-0.035	-0.009	32.355	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	340	GLU	-1	-0.802	-0.906	28.825	0.154	0.154	0.000	0.000	0.000	0.000
48	A	341	GLY	0	0.081	0.070	28.527	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	342	VAL	0	0.021	-0.028	23.005	0.021	0.021	0.000	0.000	0.000	0.000
50	A	343	LEU	0	0.057	0.031	22.605	0.032	0.032	0.000	0.000	0.000	0.000
51	A	344	TYR	0	0.036	0.021	24.059	0.025	0.025	0.000	0.000	0.000	0.000
52	A	345	LEU	0	-0.080	-0.048	19.993	0.023	0.023	0.000	0.000	0.000	0.000
53	A	346	ASN	0	-0.028	-0.036	17.858	0.031	0.031	0.000	0.000	0.000	0.000
54	A	347	GLY	0	0.022	0.024	21.136	0.007	0.007	0.000	0.000	0.000	0.000
55	A	348	LEU	0	0.010	0.029	24.254	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	349	GLU	-1	-0.852	-0.925	27.074	0.215	0.215	0.000	0.000	0.000	0.000
57	A	350	ARG	1	0.921	0.969	30.357	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	351	LYS	1	0.949	0.993	33.845	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	352	PRO	0	0.062	0.028	37.136	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	353	LYS	1	0.904	0.936	30.362	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	354	LYS	1	0.977	0.988	34.903	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	355	LEU	0	-0.012	-0.010	33.927	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.075	0.036	37.709	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	357	ARG	1	1.027	1.011	40.614	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	358	ARG	1	0.810	0.866	42.336	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	359	PHE	0	0.078	0.016	37.177	0.001	0.001	0.000	0.000	0.000	0.000
67	A	360	PHE	0	-0.048	-0.020	37.534	0.008	0.008	0.000	0.000	0.000	0.000
68	A	361	ASN	0	0.028	0.003	38.552	0.008	0.008	0.000	0.000	0.000	0.000
69	A	362	MET	0	-0.019	0.027	36.989	0.001	0.001	0.000	0.000	0.000	0.000
70	A	363	VAL	0	0.001	-0.005	33.324	0.006	0.006	0.000	0.000	0.000	0.000
71	A	364	PRO	0	0.039	0.028	34.096	0.011	0.011	0.000	0.000	0.000	0.000
72	A	365	LEU	0	0.086	0.045	35.138	0.005	0.005	0.000	0.000	0.000	0.000
73	A	366	PHE	0	0.063	0.022	31.294	0.003	0.003	0.000	0.000	0.000	0.000
74	A	367	SER	0	-0.075	-0.066	30.355	0.018	0.018	0.000	0.000	0.000	0.000
75	A	368	GLN	0	-0.078	-0.027	30.407	0.015	0.015	0.000	0.000	0.000	0.000
76	A	369	LEU	0	0.032	0.030	28.747	0.005	0.005	0.000	0.000	0.000	0.000
77	A	370	LEU	0	-0.007	-0.007	24.881	0.006	0.006	0.000	0.000	0.000	0.000
78	A	371	ARG	1	0.921	0.963	26.358	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	372	GLN	0	-0.017	-0.025	27.999	0.008	0.008	0.000	0.000	0.000	0.000
80	A	373	HIS	0	0.027	0.032	21.294	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	374	ARG	1	0.792	0.878	22.340	-0.291	-0.291	0.000	0.000	0.000	0.000
82	A	375	ARG	1	0.954	0.987	23.820	-0.139	-0.139	0.000	0.000	0.000	0.000
83	A	376	CYS	0	-0.009	0.027	25.586	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	377	PRO	0	-0.004	0.007	24.428	0.011	0.011	0.000	0.000	0.000	0.000
85	A	378	TYR	0	0.065	-0.025	22.253	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	379	SER	0	0.053	0.027	20.325	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	380	ARG	1	1.002	0.997	23.121	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	381	LEU	0	-0.005	-0.005	26.594	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	382	LEU	0	0.022	0.032	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	383	GLN	0	0.045	0.018	24.832	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	384	LYS	1	0.960	1.004	27.535	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.061	-0.051	29.682	0.000	0.000	0.000	0.000	0.000	0.000
93	A	386	CYS	0	-0.080	-0.053	28.157	0.006	0.006	0.000	0.000	0.000	0.000
94	A	387	PRO	0	0.023	0.021	27.390	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	388	LEU	0	-0.053	-0.017	21.640	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	389	VAL	0	0.010	-0.006	25.816	0.013	0.013	0.000	0.000	0.000	0.000
97	A	390	GLY	0	0.081	0.052	25.983	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	391	ILE	0	0.002	-0.006	19.330	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	392	LYS	1	0.896	0.934	18.566	0.095	0.095	0.000	0.000	0.000	0.000
100	A	393	ASP	-1	-0.847	-0.928	20.944	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	394	ALA	0	-0.069	-0.026	21.844	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	395	GLY	0	0.043	0.027	23.057	0.014	0.014	0.000	0.000	0.000	0.000
103	A	396	GLN	0	-0.032	-0.022	23.592	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	397	ALA	0	0.005	0.023	25.287	0.015	0.015	0.000	0.000	0.000	0.000
105	A	398	GLU	-1	-0.847	-0.924	25.472	-0.240	-0.240	0.000	0.000	0.000	0.000
106	A	399	LEU	0	-0.003	-0.018	23.800	0.005	0.005	0.000	0.000	0.000	0.000
107	A	400	SER	0	0.016	-0.003	26.455	0.003	0.003	0.000	0.000	0.000	0.000
108	A	401	SER	0	0.043	0.030	27.826	0.018	0.018	0.000	0.000	0.000	0.000
109	A	402	PHE	0	-0.033	-0.032	24.430	0.011	0.011	0.000	0.000	0.000	0.000
110	A	403	LEU	0	0.015	0.024	26.962	0.009	0.009	0.000	0.000	0.000	0.000
111	A	404	PRO	0	0.019	0.014	28.666	0.009	0.009	0.000	0.000	0.000	0.000
112	A	405	GLN	0	-0.013	0.012	26.013	0.014	0.014	0.000	0.000	0.000	0.000
113	A	406	HIS	0	-0.025	-0.013	27.139	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	408	GLY	0	0.082	0.035	30.208	0.000	0.000	0.000	0.000	0.000	0.000
115	A	409	SER	0	0.099	0.023	32.636	0.007	0.007	0.000	0.000	0.000	0.000
116	A	410	HIS	0	0.009	-0.002	33.689	0.008	0.008	0.000	0.000	0.000	0.000
117	A	411	ARG	1	0.913	0.949	32.043	0.054	0.054	0.000	0.000	0.000	0.000
118	A	412	VAL	0	0.022	0.021	28.541	0.008	0.008	0.000	0.000	0.000	0.000
119	A	413	TYR	0	0.003	-0.012	30.812	0.010	0.010	0.000	0.000	0.000	0.000
120	A	414	LEU	0	0.003	0.008	33.492	0.009	0.009	0.000	0.000	0.000	0.000
121	A	415	PHE	0	0.042	0.019	24.611	0.009	0.009	0.000	0.000	0.000	0.000
122	A	416	VAL	0	0.039	0.019	28.643	0.013	0.013	0.000	0.000	0.000	0.000
123	A	417	ARG	1	0.836	0.908	30.481	0.001	0.001	0.000	0.000	0.000	0.000
124	A	418	GLU	-1	-0.844	-0.919	31.585	0.030	0.030	0.000	0.000	0.000	0.000
125	A	419	CYS	0	-0.074	-0.036	27.811	0.013	0.013	0.000	0.000	0.000	0.000
126	A	420	LEU	0	-0.036	-0.024	30.035	0.013	0.013	0.000	0.000	0.000	0.000
127	A	421	LEU	0	-0.013	-0.001	32.644	0.007	0.007	0.000	0.000	0.000	0.000
128	A	422	ALA	0	0.002	0.017	30.559	0.005	0.005	0.000	0.000	0.000	0.000
129	A	423	VAL	0	-0.051	-0.019	27.691	0.014	0.014	0.000	0.000	0.000	0.000
130	A	424	ILE	0	-0.020	-0.016	30.871	0.011	0.011	0.000	0.000	0.000	0.000
131	A	425	PRO	0	-0.017	0.003	33.260	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	426	GLN	0	0.085	0.038	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	427	GLU	-1	-0.865	-0.948	39.524	0.080	0.080	0.000	0.000	0.000	0.000
134	A	428	LEU	0	-0.051	-0.033	35.100	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	429	TRP	0	0.036	0.024	35.635	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	430	GLY	0	-0.039	-0.024	40.740	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	431	SER	0	0.003	-0.027	44.132	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	432	GLU	-1	-0.706	-0.823	44.353	0.038	0.038	0.000	0.000	0.000	0.000
139	A	433	HIS	0	-0.032	-0.017	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	434	ASN	0	0.002	-0.015	43.161	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	435	ARG	1	0.820	0.891	38.580	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	436	LEU	0	0.012	0.009	40.841	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	437	LEU	0	-0.005	0.000	42.979	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	438	TYR	0	0.006	-0.009	34.869	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	439	PHE	0	0.006	-0.014	36.729	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	440	ALA	0	0.008	0.009	38.914	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	441	ARG	1	0.837	0.923	39.532	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	442	VAL	0	0.034	0.022	33.848	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	443	ARG	1	0.870	0.957	36.043	0.023	0.023	0.000	0.000	0.000	0.000
150	A	444	PHE	0	0.005	-0.003	37.990	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	445	PHE	0	0.060	0.032	31.531	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	446	LEU	0	0.008	-0.002	31.110	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	447	ARG	1	0.876	0.941	34.452	0.022	0.022	0.000	0.000	0.000	0.000
154	A	448	SER	0	-0.053	-0.025	36.759	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	449	GLY	0	0.007	0.011	33.448	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	450	LYS	1	0.950	0.985	33.834	0.036	0.036	0.000	0.000	0.000	0.000
157	A	451	PHE	0	-0.006	-0.017	29.992	0.007	0.007	0.000	0.000	0.000	0.000
158	A	452	GLU	-1	-0.773	-0.873	31.652	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	453	ARG	1	0.819	0.897	33.019	0.047	0.047	0.000	0.000	0.000	0.000
160	A	454	LEU	0	-0.008	0.006	33.122	0.002	0.002	0.000	0.000	0.000	0.000
161	A	455	SER	0	0.038	0.008	36.564	0.004	0.004	0.000	0.000	0.000	0.000
162	A	456	VAL	0	0.032	-0.005	37.770	0.002	0.002	0.000	0.000	0.000	0.000
163	A	457	ALA	0	0.022	0.010	40.129	0.002	0.002	0.000	0.000	0.000	0.000
164	A	458	GLU	-1	-0.831	-0.906	42.021	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	459	LEU	0	-0.081	-0.033	36.569	0.000	0.000	0.000	0.000	0.000	0.000
166	A	460	MET	0	-0.002	-0.006	40.979	0.003	0.003	0.000	0.000	0.000	0.000
167	A	461	TRP	0	0.104	0.055	43.379	0.001	0.001	0.000	0.000	0.000	0.000
168	A	462	LYS	1	0.910	0.959	46.561	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	463	ILE	0	0.005	0.019	43.011	0.001	0.001	0.000	0.000	0.000	0.000
170	A	464	LYS	1	0.945	0.982	46.346	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	465	VAL	0	0.069	0.023	45.428	0.003	0.003	0.000	0.000	0.000	0.000
172	A	466	ASN	0	0.049	0.015	46.528	0.006	0.006	0.000	0.000	0.000	0.000
173	A	467	ASN	0	-0.009	0.018	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	468	CYS	0	0.033	0.047	42.676	0.001	0.001	0.000	0.000	0.000	0.000
175	A	469	ASP	-1	-0.711	-0.849	45.007	0.058	0.058	0.000	0.000	0.000	0.000
176	A	470	TRP	0	-0.044	-0.023	37.986	0.004	0.004	0.000	0.000	0.000	0.000
177	A	471	LEU	0	-0.006	0.013	41.234	0.004	0.004	0.000	0.000	0.000	0.000
178	A	472	LYS	1	0.756	0.864	43.567	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	473	ILE	0	-0.015	-0.011	45.796	0.004	0.004	0.000	0.000	0.000	0.000
180	A	474	SER	0	0.016	0.000	48.044	0.000	0.000	0.000	0.000	0.000	0.000
181	A	475	LYS	1	0.859	0.910	50.304	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	476	THR	0	0.001	0.023	53.480	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	477	GLY	0	0.075	0.044	56.758	0.001	0.001	0.000	0.000	0.000	0.000
184	A	478	ARG	1	0.988	0.992	57.483	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	479	VAL	0	0.004	-0.014	52.478	0.002	0.002	0.000	0.000	0.000	0.000
186	A	480	PRO	0	-0.008	0.012	54.207	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	481	PRO	0	0.108	0.028	53.715	0.002	0.002	0.000	0.000	0.000	0.000
188	A	482	SER	0	0.057	0.030	51.572	0.000	0.000	0.000	0.000	0.000	0.000
189	A	483	GLU	-1	-0.711	-0.809	49.017	0.063	0.063	0.000	0.000	0.000	0.000
190	A	484	LEU	0	0.000	0.001	48.770	0.003	0.003	0.000	0.000	0.000	0.000
191	A	485	SER	0	0.004	0.019	48.244	0.001	0.001	0.000	0.000	0.000	0.000
192	A	486	TYR	0	0.030	0.009	41.703	0.003	0.003	0.000	0.000	0.000	0.000
193	A	487	ARG	1	0.843	0.896	44.095	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	488	THR	0	-0.021	-0.035	43.750	0.001	0.001	0.000	0.000	0.000	0.000
195	A	489	GLN	0	-0.003	0.007	41.095	0.004	0.004	0.000	0.000	0.000	0.000
196	A	490	ILE	0	-0.006	0.008	38.947	0.002	0.002	0.000	0.000	0.000	0.000
197	A	491	LEU	0	0.003	-0.007	38.583	0.004	0.004	0.000	0.000	0.000	0.000
198	A	492	GLY	0	0.045	0.019	38.947	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	493	GLN	0	-0.012	-0.011	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	494	PHE	0	0.012	0.007	33.158	0.003	0.003	0.000	0.000	0.000	0.000
201	A	495	LEU	0	0.029	0.003	34.222	0.001	0.001	0.000	0.000	0.000	0.000
202	A	496	ALA	0	0.040	0.022	34.893	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	497	TRP	0	0.007	0.011	26.713	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	498	LEU	0	-0.041	-0.017	30.044	0.002	0.002	0.000	0.000	0.000	0.000
205	A	499	LEU	0	-0.001	0.008	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	500	ASP	-1	-0.896	-0.952	28.711	0.033	0.033	0.000	0.000	0.000	0.000
207	A	501	GLY	0	0.015	0.003	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	502	PHE	0	-0.099	-0.056	25.576	0.004	0.004	0.000	0.000	0.000	0.000
209	A	503	VAL	0	0.014	-0.004	26.441	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	504	VAL	0	0.055	0.020	25.903	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	505	GLY	0	0.019	0.025	23.224	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	506	LEU	0	-0.060	-0.041	22.342	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	507	VAL	0	0.001	0.001	23.236	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	508	ARG	1	0.931	0.963	19.040	0.035	0.035	0.000	0.000	0.000	0.000
215	A	509	ALA	0	-0.059	-0.014	18.683	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	510	CYS	0	-0.044	-0.030	18.787	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	511	PHE	0	-0.027	-0.017	21.162	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	512	TYR	0	0.023	0.013	19.462	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	513	ALA	0	-0.033	-0.008	22.301	0.000	0.000	0.000	0.000	0.000	0.000
220	A	514	THR	0	0.002	-0.008	24.887	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	515	GLU	-1	-0.866	-0.936	26.725	-0.127	-0.127	0.000	0.000	0.000	0.000
222	A	516	SER	0	-0.033	0.038	29.081	0.000	0.000	0.000	0.000	0.000	0.000
223	A	517	MET	0	-0.077	-0.009	25.785	0.008	0.008	0.000	0.000	0.000	0.000
224	A	518	GLY	0	0.064	-0.016	31.424	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	519	GLN	0	0.035	-0.007	34.148	0.008	0.008	0.000	0.000	0.000	0.000
226	A	520	LYS	1	0.905	0.981	33.172	0.127	0.127	0.000	0.000	0.000	0.000
227	A	521	ASN	0	0.045	0.000	36.036	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	522	ALA	0	0.001	-0.011	34.833	0.008	0.008	0.000	0.000	0.000	0.000
229	A	523	ILE	0	-0.002	0.016	29.734	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	524	ARG	1	0.926	0.982	29.138	0.152	0.152	0.000	0.000	0.000	0.000
231	A	525	PHE	0	0.021	0.001	26.857	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	526	TYR	0	0.017	0.003	23.687	0.008	0.008	0.000	0.000	0.000	0.000
233	A	527	ARG	1	0.817	0.886	21.889	0.112	0.112	0.000	0.000	0.000	0.000
234	A	528	GLN	0	0.012	-0.001	16.881	0.011	0.011	0.000	0.000	0.000	0.000
235	A	529	GLU	-1	-0.816	-0.902	17.679	-0.210	-0.210	0.000	0.000	0.000	0.000
236	A	530	VAL	0	0.029	0.015	18.759	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	531	TRP	0	-0.005	0.002	18.518	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	532	ALA	0	-0.014	-0.018	15.001	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	533	LYS	1	0.886	0.958	16.783	0.355	0.355	0.000	0.000	0.000	0.000
240	A	534	LEU	0	0.007	0.000	19.007	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	535	GLN	0	0.003	-0.008	17.136	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	536	ASP	-1	-0.827	-0.882	15.822	-0.685	-0.685	0.000	0.000	0.000	0.000
243	A	537	LEU	0	-0.004	-0.007	17.378	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	538	ALA	0	-0.021	-0.002	20.943	0.023	0.023	0.000	0.000	0.000	0.000
245	A	539	PHE	0	-0.037	-0.014	17.928	0.022	0.022	0.000	0.000	0.000	0.000
246	A	540	ARG	1	0.836	0.891	17.006	0.543	0.543	0.000	0.000	0.000	0.000
247	A	541	SER	0	0.022	0.018	20.075	0.019	0.019	0.000	0.000	0.000	0.000
248	A	542	HIS	0	-0.067	-0.040	22.982	0.042	0.042	0.000	0.000	0.000	0.000
249	A	543	ILE	0	-0.054	-0.015	18.171	0.001	0.001	0.000	0.000	0.000	0.000
250	A	544	SER	0	0.026	0.026	20.202	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:294:SER)