FMO DATABASE

FMODB ID: 3971L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3413638.467707
FMO2-HF: Nuclear repulsion	3310894.703918
FMO2-HF: Total energy	-102743.763789
FMO2-MP2: Total energy	-103043.694794

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.
-5.53	-2.695	1.87	-1.824	-2.881	-0.007

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 : 0.118 / q_NPA : 0.049

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	0.004	-0.017	3.429	-2.006	-0.246	0.005	-0.821	-0.944	0.003
4	A	297	PHE	0	0.091	0.071	2.299	-1.624	-0.549	1.865	-1.003	-1.937	-0.010
5	A	298	MET	0	0.048	0.033	5.934	0.408	0.408	0.000	0.000	0.000	0.000
6	A	299	ARG	1	0.870	0.933	6.658	-1.243	-1.243	0.000	0.000	0.000	0.000
7	A	300	THR	0	0.008	-0.003	8.121	0.079	0.079	0.000	0.000	0.000	0.000
8	A	301	LEU	0	0.057	0.019	8.757	0.023	0.023	0.000	0.000	0.000	0.000
9	A	302	GLY	0	0.007	0.008	11.682	0.011	0.011	0.000	0.000	0.000	0.000
10	A	303	PHE	0	-0.052	-0.039	13.595	0.027	0.027	0.000	0.000	0.000	0.000
11	A	304	LEU	0	0.024	0.023	13.247	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	305	TYR	0	0.031	0.020	13.991	0.002	0.002	0.000	0.000	0.000	0.000
13	A	306	GLY	0	0.010	0.019	15.679	0.012	0.012	0.000	0.000	0.000	0.000
14	A	307	GLY	0	0.035	0.009	15.599	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	308	ARG	1	0.864	0.925	10.437	0.359	0.359	0.000	0.000	0.000	0.000
16	A	309	GLY	0	0.049	0.038	13.772	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	310	MET	0	0.003	-0.015	16.053	0.024	0.024	0.000	0.000	0.000	0.000
18	A	311	ARG	1	0.923	0.975	9.963	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	312	SER	0	0.032	0.014	13.469	0.063	0.063	0.000	0.000	0.000	0.000
20	A	313	PHE	0	-0.014	0.010	15.046	0.006	0.006	0.000	0.000	0.000	0.000
21	A	314	LEU	0	0.052	0.024	18.714	0.034	0.034	0.000	0.000	0.000	0.000
22	A	315	LEU	0	-0.008	-0.003	20.812	0.024	0.024	0.000	0.000	0.000	0.000
23	A	316	ASN	0	-0.064	-0.035	16.965	0.013	0.013	0.000	0.000	0.000	0.000
24	A	317	ARG	1	0.880	0.966	16.306	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	318	LYS	1	0.924	0.963	14.307	-0.580	-0.580	0.000	0.000	0.000	0.000
26	A	319	LYS	1	0.865	0.943	18.074	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	320	LYS	1	0.871	0.938	16.921	-0.383	-0.383	0.000	0.000	0.000	0.000
28	A	321	THR	0	-0.046	-0.029	19.369	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	322	ALA	0	0.084	0.037	20.588	0.023	0.023	0.000	0.000	0.000	0.000
30	A	323	GLU	-1	-0.842	-0.915	20.103	0.301	0.301	0.000	0.000	0.000	0.000
31	A	324	GLY	0	0.013	0.010	16.738	0.058	0.058	0.000	0.000	0.000	0.000
32	A	325	PHE	0	-0.021	-0.014	13.542	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	326	ARG	1	0.841	0.897	17.619	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	327	LYS	1	0.989	0.985	18.925	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	328	ILE	0	0.030	0.032	21.105	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	329	GLN	0	0.066	0.021	23.753	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	330	GLY	0	0.076	0.032	27.385	0.000	0.000	0.000	0.000	0.000	0.000
38	A	331	ARG	1	0.910	0.926	27.798	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	332	ASP	-1	-0.748	-0.812	25.767	0.161	0.161	0.000	0.000	0.000	0.000
40	A	333	LEU	0	0.022	0.018	26.380	0.003	0.003	0.000	0.000	0.000	0.000
41	A	334	ILE	0	0.038	0.017	28.162	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	335	ARG	1	0.788	0.877	28.774	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	336	ILE	0	-0.041	-0.027	24.004	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	337	VAL	0	-0.035	-0.006	27.946	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	338	PHE	0	-0.031	-0.013	30.901	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	339	PHE	0	-0.038	-0.007	32.205	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	340	GLU	-1	-0.760	-0.872	28.771	0.109	0.109	0.000	0.000	0.000	0.000
48	A	341	GLY	0	0.071	0.063	28.227	0.000	0.000	0.000	0.000	0.000	0.000
49	A	342	VAL	0	0.009	-0.030	22.624	0.012	0.012	0.000	0.000	0.000	0.000
50	A	343	LEU	0	0.070	0.040	22.615	0.021	0.021	0.000	0.000	0.000	0.000
51	A	344	TYR	0	0.010	0.001	23.783	0.018	0.018	0.000	0.000	0.000	0.000
52	A	345	LEU	0	-0.070	-0.041	19.793	0.014	0.014	0.000	0.000	0.000	0.000
53	A	346	ASN	0	0.009	-0.012	17.567	0.015	0.015	0.000	0.000	0.000	0.000
54	A	347	GLY	0	0.015	0.015	20.608	0.016	0.016	0.000	0.000	0.000	0.000
55	A	348	LEU	0	0.005	0.028	23.751	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	349	GLU	-1	-0.828	-0.919	26.842	0.139	0.139	0.000	0.000	0.000	0.000
57	A	350	ARG	1	0.909	0.953	30.184	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	351	LYS	1	0.914	0.965	33.432	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	352	PRO	0	0.087	0.040	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	353	LYS	1	0.885	0.935	30.612	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	354	LYS	1	0.979	0.993	34.813	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	355	LEU	0	-0.010	-0.007	33.824	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	356	PRO	0	0.071	0.030	37.599	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	357	ARG	1	0.985	0.993	40.668	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	358	ARG	1	0.812	0.875	42.251	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	359	PHE	0	0.086	0.021	36.987	0.000	0.000	0.000	0.000	0.000	0.000
67	A	360	PHE	0	-0.039	-0.019	37.550	0.004	0.004	0.000	0.000	0.000	0.000
68	A	361	ASN	0	0.029	0.002	38.600	0.003	0.003	0.000	0.000	0.000	0.000
69	A	362	MET	0	-0.017	0.029	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	363	VAL	0	-0.005	-0.003	33.326	0.002	0.002	0.000	0.000	0.000	0.000
71	A	364	PRO	0	0.040	0.024	34.013	0.005	0.005	0.000	0.000	0.000	0.000
72	A	365	LEU	0	0.082	0.047	34.829	0.002	0.002	0.000	0.000	0.000	0.000
73	A	366	PHE	0	0.054	0.019	31.281	0.001	0.001	0.000	0.000	0.000	0.000
74	A	367	SER	0	-0.050	-0.051	30.198	0.010	0.010	0.000	0.000	0.000	0.000
75	A	368	GLN	0	-0.089	-0.030	30.321	0.006	0.006	0.000	0.000	0.000	0.000
76	A	369	LEU	0	0.059	0.037	28.700	0.000	0.000	0.000	0.000	0.000	0.000
77	A	370	LEU	0	-0.035	-0.011	24.823	0.001	0.001	0.000	0.000	0.000	0.000
78	A	371	ARG	1	0.953	0.978	26.325	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	372	GLN	0	-0.015	-0.001	28.574	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	373	HIS	0	0.065	0.039	21.213	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	374	ARG	1	0.772	0.867	22.385	-0.150	-0.150	0.000	0.000	0.000	0.000
82	A	375	ARG	1	0.904	0.951	24.124	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	376	CYS	0	-0.001	0.033	25.516	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	377	PRO	0	0.022	0.022	24.473	0.000	0.000	0.000	0.000	0.000	0.000
85	A	378	TYR	0	0.041	-0.037	22.310	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	379	SER	0	0.038	0.017	20.301	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	380	ARG	1	0.985	0.990	23.110	0.022	0.022	0.000	0.000	0.000	0.000
88	A	381	LEU	0	-0.019	-0.004	26.707	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	382	LEU	0	0.020	0.026	22.324	0.000	0.000	0.000	0.000	0.000	0.000
90	A	383	GLN	0	0.052	0.030	24.946	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	384	LYS	1	0.887	0.948	27.615	0.028	0.028	0.000	0.000	0.000	0.000
92	A	385	THR	0	-0.067	-0.050	29.480	0.004	0.004	0.000	0.000	0.000	0.000
93	A	386	CYS	0	-0.059	-0.031	27.586	0.006	0.006	0.000	0.000	0.000	0.000
94	A	387	PRO	0	0.005	0.015	26.814	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	388	LEU	0	-0.051	-0.016	20.904	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	389	VAL	0	0.013	-0.009	25.186	0.007	0.007	0.000	0.000	0.000	0.000
97	A	390	GLY	0	0.093	0.055	25.462	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	391	ILE	0	-0.021	-0.009	18.730	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	392	LYS	1	0.889	0.943	18.652	0.199	0.199	0.000	0.000	0.000	0.000
100	A	393	ASP	-1	-0.857	-0.947	20.373	-0.221	-0.221	0.000	0.000	0.000	0.000
101	A	394	ALA	0	-0.026	0.000	21.922	0.008	0.008	0.000	0.000	0.000	0.000
102	A	395	GLY	0	0.041	0.022	23.313	0.014	0.014	0.000	0.000	0.000	0.000
103	A	396	GLN	0	-0.018	-0.011	23.541	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	397	ALA	0	-0.015	0.008	25.417	0.012	0.012	0.000	0.000	0.000	0.000
105	A	398	GLU	-1	-0.796	-0.879	25.088	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	399	LEU	0	-0.008	-0.015	23.365	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	400	SER	0	-0.013	-0.031	25.902	0.002	0.002	0.000	0.000	0.000	0.000
108	A	401	SER	0	0.023	0.020	27.459	0.010	0.010	0.000	0.000	0.000	0.000
109	A	402	PHE	0	-0.045	-0.039	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	403	LEU	0	0.039	0.031	26.446	0.005	0.005	0.000	0.000	0.000	0.000
111	A	404	PRO	0	0.021	0.017	28.075	0.008	0.008	0.000	0.000	0.000	0.000
112	A	405	GLN	0	-0.012	0.003	25.469	0.001	0.001	0.000	0.000	0.000	0.000
113	A	406	HIS	0	-0.026	-0.021	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	408	GLY	0	0.094	0.041	29.771	0.003	0.003	0.000	0.000	0.000	0.000
115	A	409	SER	0	0.086	0.023	32.332	0.001	0.001	0.000	0.000	0.000	0.000
116	A	410	HIS	0	0.018	0.004	33.372	0.005	0.005	0.000	0.000	0.000	0.000
117	A	411	ARG	1	0.916	0.956	31.383	0.057	0.057	0.000	0.000	0.000	0.000
118	A	412	VAL	0	0.031	0.023	28.049	0.001	0.001	0.000	0.000	0.000	0.000
119	A	413	TYR	0	-0.035	-0.023	30.262	0.004	0.004	0.000	0.000	0.000	0.000
120	A	414	LEU	0	-0.003	0.000	33.152	0.005	0.005	0.000	0.000	0.000	0.000
121	A	415	PHE	0	0.039	0.016	24.217	0.004	0.004	0.000	0.000	0.000	0.000
122	A	416	VAL	0	0.039	0.019	28.627	0.007	0.007	0.000	0.000	0.000	0.000
123	A	417	ARG	1	0.878	0.934	30.327	0.023	0.023	0.000	0.000	0.000	0.000
124	A	418	GLU	-1	-0.780	-0.874	31.126	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	419	CYS	0	-0.058	-0.030	27.546	0.005	0.005	0.000	0.000	0.000	0.000
126	A	420	LEU	0	-0.032	-0.025	29.791	0.008	0.008	0.000	0.000	0.000	0.000
127	A	421	LEU	0	-0.028	-0.008	32.534	0.004	0.004	0.000	0.000	0.000	0.000
128	A	422	ALA	0	0.005	0.012	30.392	0.003	0.003	0.000	0.000	0.000	0.000
129	A	423	VAL	0	-0.052	-0.028	27.576	0.007	0.007	0.000	0.000	0.000	0.000
130	A	424	ILE	0	-0.008	-0.007	30.584	0.009	0.009	0.000	0.000	0.000	0.000
131	A	425	PRO	0	-0.032	-0.005	33.238	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	426	GLN	0	0.081	0.050	36.364	0.000	0.000	0.000	0.000	0.000	0.000
133	A	427	GLU	-1	-0.847	-0.946	39.448	0.033	0.033	0.000	0.000	0.000	0.000
134	A	428	LEU	0	-0.047	-0.032	35.055	0.001	0.001	0.000	0.000	0.000	0.000
135	A	429	TRP	0	0.046	0.029	35.421	0.000	0.000	0.000	0.000	0.000	0.000
136	A	430	GLY	0	-0.028	-0.012	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	431	SER	0	-0.014	-0.036	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	432	GLU	-1	-0.694	-0.814	44.198	0.008	0.008	0.000	0.000	0.000	0.000
139	A	433	HIS	0	-0.035	-0.016	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	434	ASN	0	-0.005	-0.007	42.929	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	435	ARG	1	0.827	0.887	38.144	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	436	LEU	0	0.016	0.012	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	437	LEU	0	-0.021	-0.005	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	438	TYR	0	0.013	-0.014	34.566	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	439	PHE	0	0.022	-0.010	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	440	ALA	0	0.026	0.026	38.745	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	441	ARG	1	0.801	0.904	39.104	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	442	VAL	0	0.034	0.017	33.484	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	443	ARG	1	0.843	0.931	35.608	0.022	0.022	0.000	0.000	0.000	0.000
150	A	444	PHE	0	0.002	-0.004	37.558	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	445	PHE	0	0.059	0.030	31.075	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	446	LEU	0	0.027	0.021	30.657	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	447	ARG	1	0.887	0.942	34.061	0.015	0.015	0.000	0.000	0.000	0.000
154	A	448	SER	0	-0.038	-0.024	35.918	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	449	GLY	0	0.005	0.007	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	450	LYS	1	0.898	0.951	33.438	0.015	0.015	0.000	0.000	0.000	0.000
157	A	451	PHE	0	0.021	-0.002	29.616	0.003	0.003	0.000	0.000	0.000	0.000
158	A	452	GLU	-1	-0.777	-0.875	31.378	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	453	ARG	1	0.830	0.901	32.587	0.008	0.008	0.000	0.000	0.000	0.000
160	A	454	LEU	0	-0.018	-0.004	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	455	SER	0	0.013	-0.008	35.857	0.005	0.005	0.000	0.000	0.000	0.000
162	A	456	VAL	0	0.013	-0.023	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	457	ALA	0	0.018	0.022	39.653	0.000	0.000	0.000	0.000	0.000	0.000
164	A	458	GLU	-1	-0.795	-0.886	42.002	0.009	0.009	0.000	0.000	0.000	0.000
165	A	459	LEU	0	-0.077	-0.024	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	460	MET	0	0.028	0.012	40.700	0.000	0.000	0.000	0.000	0.000	0.000
167	A	461	TRP	0	0.109	0.055	43.023	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	462	LYS	1	0.892	0.951	46.233	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	463	ILE	0	0.014	0.031	42.626	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	464	LYS	1	0.967	0.989	46.030	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	465	VAL	0	0.051	0.017	45.122	0.001	0.001	0.000	0.000	0.000	0.000
172	A	466	ASN	0	0.055	0.021	46.476	0.003	0.003	0.000	0.000	0.000	0.000
173	A	467	ASN	0	-0.005	0.016	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	468	CYS	0	0.012	0.028	42.600	0.000	0.000	0.000	0.000	0.000	0.000
175	A	469	ASP	-1	-0.739	-0.865	44.791	0.030	0.030	0.000	0.000	0.000	0.000
176	A	470	TRP	0	-0.034	-0.025	37.772	0.003	0.003	0.000	0.000	0.000	0.000
177	A	471	LEU	0	-0.007	0.017	40.943	0.003	0.003	0.000	0.000	0.000	0.000
178	A	472	LYS	1	0.766	0.876	43.217	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	473	ILE	0	-0.015	-0.014	45.780	0.002	0.002	0.000	0.000	0.000	0.000
180	A	474	SER	0	0.018	0.006	48.043	0.000	0.000	0.000	0.000	0.000	0.000
181	A	475	LYS	1	0.861	0.908	50.116	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	476	THR	0	0.018	0.026	53.321	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	477	GLY	0	0.076	0.043	56.256	0.001	0.001	0.000	0.000	0.000	0.000
184	A	478	ARG	1	0.986	0.994	57.408	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	479	VAL	0	-0.004	-0.017	52.305	0.001	0.001	0.000	0.000	0.000	0.000
186	A	480	PRO	0	-0.002	0.018	53.663	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	481	PRO	0	0.092	0.016	53.409	0.001	0.001	0.000	0.000	0.000	0.000
188	A	482	SER	0	0.062	0.039	51.179	0.000	0.000	0.000	0.000	0.000	0.000
189	A	483	GLU	-1	-0.705	-0.810	48.766	0.039	0.039	0.000	0.000	0.000	0.000
190	A	484	LEU	0	-0.003	0.000	48.469	0.001	0.001	0.000	0.000	0.000	0.000
191	A	485	SER	0	0.012	0.027	48.076	0.001	0.001	0.000	0.000	0.000	0.000
192	A	486	TYR	0	0.030	0.005	41.429	0.001	0.001	0.000	0.000	0.000	0.000
193	A	487	ARG	1	0.840	0.893	43.765	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	488	THR	0	-0.005	-0.024	43.452	0.000	0.000	0.000	0.000	0.000	0.000
195	A	489	GLN	0	-0.003	0.005	40.773	0.002	0.002	0.000	0.000	0.000	0.000
196	A	490	ILE	0	-0.003	0.007	38.745	0.002	0.002	0.000	0.000	0.000	0.000
197	A	491	LEU	0	-0.010	-0.012	38.411	0.002	0.002	0.000	0.000	0.000	0.000
198	A	492	GLY	0	0.047	0.018	38.684	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	493	GLN	0	-0.027	-0.017	35.104	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	494	PHE	0	0.011	0.001	32.956	0.002	0.002	0.000	0.000	0.000	0.000
201	A	495	LEU	0	0.027	0.000	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	496	ALA	0	0.047	0.041	34.543	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	497	TRP	0	0.010	0.005	26.513	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	498	LEU	0	-0.052	-0.033	29.752	0.000	0.000	0.000	0.000	0.000	0.000
205	A	499	LEU	0	0.002	0.005	31.035	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	500	ASP	-1	-0.857	-0.939	28.109	0.036	0.036	0.000	0.000	0.000	0.000
207	A	501	GLY	0	0.005	-0.001	25.664	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	502	PHE	0	-0.086	-0.032	25.062	0.005	0.005	0.000	0.000	0.000	0.000
209	A	503	VAL	0	0.030	0.005	26.116	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	504	VAL	0	0.051	0.023	25.347	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	505	GLY	0	-0.009	0.007	22.883	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	506	LEU	0	-0.050	-0.042	21.931	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	507	VAL	0	-0.024	-0.011	22.878	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	508	ARG	1	0.879	0.931	18.852	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	509	ALA	0	-0.050	-0.007	18.300	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	510	CYS	0	-0.048	-0.030	18.458	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	511	PHE	0	-0.014	-0.017	20.943	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	512	TYR	0	0.023	0.017	18.834	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	513	ALA	0	-0.033	-0.007	21.603	0.002	0.002	0.000	0.000	0.000	0.000
220	A	514	THR	0	0.002	-0.007	24.331	0.000	0.000	0.000	0.000	0.000	0.000
221	A	515	GLU	-1	-0.789	-0.887	26.582	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	516	SER	0	0.045	0.049	28.890	0.002	0.002	0.000	0.000	0.000	0.000
223	A	517	MET	0	-0.102	-0.046	24.879	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	518	GLY	0	0.066	0.025	30.644	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	519	GLN	0	0.044	0.007	33.586	0.003	0.003	0.000	0.000	0.000	0.000
226	A	520	LYS	1	0.836	0.917	32.460	0.049	0.049	0.000	0.000	0.000	0.000
227	A	521	ASN	0	0.019	0.014	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	522	ALA	0	0.026	0.002	34.417	0.003	0.003	0.000	0.000	0.000	0.000
229	A	523	ILE	0	-0.022	-0.005	29.400	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	524	ARG	1	0.871	0.957	28.430	0.082	0.082	0.000	0.000	0.000	0.000
231	A	525	PHE	0	0.012	-0.008	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	526	TYR	0	0.013	-0.003	23.151	0.003	0.003	0.000	0.000	0.000	0.000
233	A	527	ARG	1	0.840	0.881	21.243	0.135	0.135	0.000	0.000	0.000	0.000
234	A	528	GLN	0	-0.017	0.004	16.342	0.013	0.013	0.000	0.000	0.000	0.000
235	A	529	GLU	-1	-0.790	-0.893	17.116	-0.218	-0.218	0.000	0.000	0.000	0.000
236	A	530	VAL	0	0.026	0.021	18.182	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	531	TRP	0	-0.008	-0.002	17.758	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	532	ALA	0	-0.014	-0.012	14.658	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	533	LYS	1	0.883	0.956	16.514	0.312	0.312	0.000	0.000	0.000	0.000
240	A	534	LEU	0	0.013	0.000	18.874	0.004	0.004	0.000	0.000	0.000	0.000
241	A	535	GLN	0	0.003	-0.006	16.641	0.009	0.009	0.000	0.000	0.000	0.000
242	A	536	ASP	-1	-0.865	-0.910	15.743	-0.397	-0.397	0.000	0.000	0.000	0.000
243	A	537	LEU	0	-0.005	-0.005	17.211	0.011	0.011	0.000	0.000	0.000	0.000
244	A	538	ALA	0	-0.005	0.006	20.891	0.015	0.015	0.000	0.000	0.000	0.000
245	A	539	PHE	0	-0.002	-0.001	17.641	0.015	0.015	0.000	0.000	0.000	0.000
246	A	540	ARG	1	0.865	0.905	16.886	0.355	0.355	0.000	0.000	0.000	0.000
247	A	541	SER	0	-0.010	0.006	19.660	0.008	0.008	0.000	0.000	0.000	0.000
248	A	542	HIS	0	-0.067	-0.040	22.220	0.027	0.027	0.000	0.000	0.000	0.000
249	A	543	ILE	0	-0.068	-0.017	17.586	0.013	0.013	0.000	0.000	0.000	0.000
250	A	544	SER	0	0.022	0.016	20.134	-0.021	-0.021	0.000	0.000	0.000	0.000

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