FMO DATABASE

FMODB ID: J3129

Calculation Name: 4KRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KRD

Chain ID: B

ChEMBL ID:

UniProt ID: P53124

Base Structure: X-ray

Registration Date: 2023-06-20

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2225356.540972
FMO2-HF: Nuclear repulsion	2148804.297549
FMO2-HF: Total energy	-76552.243423
FMO2-MP2: Total energy	-76773.769492

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(B:243:SER)

Summations of interaction energy for fragment #1(B:243: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.
-11.791	-6.441	0.366	-2.787	-2.929	-0.007

Interaction energy analysis for fragmet #1(B:243:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.021

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	B	245	ASN	0	-0.006	-0.027	2.653	-6.893	-3.681	0.292	-1.944	-1.559	-0.013
4	B	246	PRO	0	0.069	0.030	4.304	0.205	0.365	-0.001	-0.010	-0.149	0.000
5	B	247	LEU	0	0.014	0.013	5.485	0.472	0.472	0.000	0.000	0.000	0.000
6	B	248	LEU	0	-0.062	-0.040	6.947	0.079	0.079	0.000	0.000	0.000	0.000
7	B	249	HIS	1	0.822	0.898	3.048	-3.469	-2.534	0.038	-0.359	-0.615	0.003
8	B	250	GLY	0	0.046	0.026	7.897	-0.096	-0.096	0.000	0.000	0.000	0.000
9	B	251	ILE	0	-0.035	0.001	10.399	-0.056	-0.056	0.000	0.000	0.000	0.000
10	B	252	PRO	0	0.063	0.034	11.192	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	253	VAL	0	-0.028	-0.037	9.614	-0.068	-0.068	0.000	0.000	0.000	0.000
12	B	254	ASP	-1	-0.899	-0.953	11.647	-0.118	-0.118	0.000	0.000	0.000	0.000
13	B	255	VAL	0	-0.063	-0.012	14.593	0.010	0.010	0.000	0.000	0.000	0.000
14	B	256	GLU	-1	-0.833	-0.915	16.661	-0.149	-0.149	0.000	0.000	0.000	0.000
15	B	257	VAL	0	-0.074	-0.048	19.619	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	258	PRO	0	-0.013	-0.016	19.473	0.017	0.017	0.000	0.000	0.000	0.000
17	B	259	HIS	0	0.020	0.026	22.485	0.000	0.000	0.000	0.000	0.000	0.000
18	B	260	ILE	0	-0.050	-0.023	22.659	0.008	0.008	0.000	0.000	0.000	0.000
19	B	261	SER	0	0.062	0.031	26.589	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	262	VAL	0	0.058	0.013	28.545	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	263	ASP	-1	-0.881	-0.937	29.677	-0.052	-0.052	0.000	0.000	0.000	0.000
22	B	264	GLU	-1	-0.782	-0.869	25.805	-0.057	-0.057	0.000	0.000	0.000	0.000
23	B	265	ALA	0	-0.007	-0.009	25.232	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	266	LEU	0	-0.030	-0.016	25.674	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	267	ALA	0	-0.019	-0.006	28.057	0.001	0.001	0.000	0.000	0.000	0.000
26	B	268	ASN	0	0.013	-0.020	23.034	0.010	0.010	0.000	0.000	0.000	0.000
27	B	269	PHE	0	0.010	0.028	22.757	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	270	LYS	1	0.839	0.912	24.544	0.036	0.036	0.000	0.000	0.000	0.000
29	B	271	GLU	-1	-0.866	-0.941	25.654	-0.026	-0.026	0.000	0.000	0.000	0.000
30	B	272	THR	0	0.049	0.013	19.840	0.006	0.006	0.000	0.000	0.000	0.000
31	B	273	ILE	0	-0.027	-0.014	22.921	0.004	0.004	0.000	0.000	0.000	0.000
32	B	274	GLU	-1	-0.881	-0.941	24.802	-0.023	-0.023	0.000	0.000	0.000	0.000
33	B	275	LEU	0	0.001	0.003	23.113	0.007	0.007	0.000	0.000	0.000	0.000
34	B	276	LEU	0	0.043	0.027	18.906	0.008	0.008	0.000	0.000	0.000	0.000
35	B	277	LEU	0	-0.055	-0.008	22.972	0.007	0.007	0.000	0.000	0.000	0.000
36	B	278	LYS	1	0.939	0.973	26.448	0.019	0.019	0.000	0.000	0.000	0.000
37	B	279	LEU	0	0.033	0.012	20.277	0.006	0.006	0.000	0.000	0.000	0.000
38	B	280	SER	0	-0.064	-0.042	23.984	0.005	0.005	0.000	0.000	0.000	0.000
39	B	281	GLY	0	-0.023	-0.009	25.153	0.002	0.002	0.000	0.000	0.000	0.000
40	B	282	ASN	0	-0.007	0.008	25.831	0.003	0.003	0.000	0.000	0.000	0.000
41	B	283	ARG	1	0.917	0.966	18.312	-0.043	-0.043	0.000	0.000	0.000	0.000
42	B	284	LYS	1	0.891	0.934	25.123	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	285	CYS	0	-0.044	-0.008	20.724	0.009	0.009	0.000	0.000	0.000	0.000
44	B	286	THR	0	0.060	0.031	18.179	0.000	0.000	0.000	0.000	0.000	0.000
45	B	287	GLY	0	-0.047	-0.005	20.450	0.001	0.001	0.000	0.000	0.000	0.000
46	B	288	PHE	0	0.000	-0.008	18.686	0.002	0.002	0.000	0.000	0.000	0.000
47	B	289	ASN	0	0.018	0.006	15.318	0.024	0.024	0.000	0.000	0.000	0.000
48	B	290	THR	0	-0.015	-0.026	18.610	0.008	0.008	0.000	0.000	0.000	0.000
49	B	291	ARG	1	0.844	0.893	21.463	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	292	VAL	0	0.090	0.049	22.459	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	293	GLU	-1	-0.696	-0.821	17.476	-0.043	-0.043	0.000	0.000	0.000	0.000
52	B	294	LYS	1	0.973	0.997	22.198	0.003	0.003	0.000	0.000	0.000	0.000
53	B	295	LYS	1	0.841	0.918	24.852	0.032	0.032	0.000	0.000	0.000	0.000
54	B	296	GLU	-1	-0.792	-0.872	23.864	-0.054	-0.054	0.000	0.000	0.000	0.000
55	B	297	TYR	0	0.034	-0.009	22.445	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	298	SER	0	-0.083	-0.047	25.084	0.002	0.002	0.000	0.000	0.000	0.000
57	B	299	ASN	0	-0.050	-0.040	28.012	0.008	0.008	0.000	0.000	0.000	0.000
58	B	300	PHE	0	0.027	0.004	23.447	0.000	0.000	0.000	0.000	0.000	0.000
59	B	301	TYR	0	-0.025	0.000	28.776	0.002	0.002	0.000	0.000	0.000	0.000
60	B	302	MET	0	-0.077	-0.032	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	303	LYS	1	0.978	0.981	34.480	0.018	0.018	0.000	0.000	0.000	0.000
62	B	304	SER	0	0.042	0.030	37.704	0.001	0.001	0.000	0.000	0.000	0.000
63	B	305	LYS	1	0.954	0.973	35.423	0.023	0.023	0.000	0.000	0.000	0.000
64	B	306	PRO	0	-0.028	-0.020	34.999	0.000	0.000	0.000	0.000	0.000	0.000
65	B	307	THR	0	0.032	0.017	38.110	0.001	0.001	0.000	0.000	0.000	0.000
66	B	308	LEU	0	0.004	0.018	37.684	0.001	0.001	0.000	0.000	0.000	0.000
67	B	309	SER	0	-0.007	-0.032	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	310	SER	0	0.051	-0.003	30.786	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	311	ALA	0	0.061	0.034	32.654	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	312	ASP	-1	-0.782	-0.858	33.841	-0.033	-0.033	0.000	0.000	0.000	0.000
71	B	313	PHE	0	-0.048	-0.021	31.696	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	314	LEU	0	0.019	0.000	28.529	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	315	LYS	1	0.930	0.966	32.548	0.032	0.032	0.000	0.000	0.000	0.000
74	B	316	ARG	1	0.899	0.954	35.585	0.041	0.041	0.000	0.000	0.000	0.000
75	B	317	ILE	0	-0.039	-0.035	30.861	0.000	0.000	0.000	0.000	0.000	0.000
76	B	318	GLN	0	0.067	0.049	31.874	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	319	ASP	-1	-0.899	-0.939	33.972	-0.044	-0.044	0.000	0.000	0.000	0.000
78	B	320	LYS	1	0.867	0.937	36.999	0.042	0.042	0.000	0.000	0.000	0.000
79	B	321	CYS	0	-0.096	-0.043	32.934	0.001	0.001	0.000	0.000	0.000	0.000
80	B	322	GLU	-1	-0.924	-0.941	34.373	-0.057	-0.057	0.000	0.000	0.000	0.000
81	B	323	TYR	0	-0.045	-0.042	28.819	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	324	GLN	0	0.118	0.051	27.660	0.008	0.008	0.000	0.000	0.000	0.000
83	B	325	PRO	0	0.045	0.008	26.022	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	326	THR	0	0.029	0.005	21.856	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	327	VAL	0	0.033	0.034	22.312	-0.016	-0.016	0.000	0.000	0.000	0.000
86	B	328	TYR	0	0.017	-0.007	23.239	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	329	LEU	0	0.008	0.033	20.008	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	330	VAL	0	0.031	0.012	18.064	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	331	ALA	0	-0.017	-0.005	18.653	-0.015	-0.015	0.000	0.000	0.000	0.000
90	B	332	THR	0	-0.022	-0.041	19.187	0.007	0.007	0.000	0.000	0.000	0.000
91	B	333	PHE	0	0.065	0.027	10.297	-0.027	-0.027	0.000	0.000	0.000	0.000
92	B	334	LEU	0	-0.058	-0.020	15.212	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	335	ILE	0	-0.025	-0.017	16.901	0.004	0.004	0.000	0.000	0.000	0.000
94	B	336	ASP	-1	-0.801	-0.912	14.564	-0.156	-0.156	0.000	0.000	0.000	0.000
95	B	337	THR	0	-0.038	0.001	11.145	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	338	LEU	0	0.006	0.008	13.366	0.003	0.003	0.000	0.000	0.000	0.000
97	B	339	PHE	0	-0.029	-0.035	16.157	0.021	0.021	0.000	0.000	0.000	0.000
98	B	340	LEU	0	0.026	0.035	13.964	0.039	0.039	0.000	0.000	0.000	0.000
99	B	341	THR	0	-0.019	-0.019	9.634	-0.118	-0.118	0.000	0.000	0.000	0.000
100	B	342	ARG	1	0.750	0.846	8.606	-0.036	-0.036	0.000	0.000	0.000	0.000
101	B	343	ASP	-1	-0.826	-0.899	9.455	0.276	0.276	0.000	0.000	0.000	0.000
102	B	344	GLY	0	0.003	-0.012	10.017	0.091	0.091	0.000	0.000	0.000	0.000
103	B	345	ASN	0	-0.042	-0.017	10.771	0.150	0.150	0.000	0.000	0.000	0.000
104	B	346	ASN	0	-0.023	-0.018	8.682	0.087	0.087	0.000	0.000	0.000	0.000
105	B	347	ILE	0	0.059	0.039	11.050	-0.076	-0.076	0.000	0.000	0.000	0.000
106	B	348	LEU	0	0.011	0.015	12.891	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	349	GLN	0	-0.021	-0.010	13.960	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	350	LEU	0	-0.019	-0.012	15.157	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	351	LYS	1	0.851	0.925	12.638	0.215	0.215	0.000	0.000	0.000	0.000
110	B	352	LEU	0	-0.025	-0.026	16.994	0.013	0.013	0.000	0.000	0.000	0.000
111	B	353	ASN	0	-0.052	-0.038	20.330	0.001	0.001	0.000	0.000	0.000	0.000
112	B	354	LEU	0	0.027	0.028	23.257	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	355	GLN	0	-0.034	-0.044	24.914	0.010	0.010	0.000	0.000	0.000	0.000
114	B	356	GLU	-1	-0.786	-0.924	28.740	-0.035	-0.035	0.000	0.000	0.000	0.000
115	B	357	LYS	1	0.823	0.904	31.072	0.016	0.016	0.000	0.000	0.000	0.000
116	B	358	GLU	-1	-0.792	-0.866	26.683	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	359	VAL	0	0.045	0.035	27.547	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	360	HIS	1	0.902	0.958	28.503	0.040	0.040	0.000	0.000	0.000	0.000
119	B	361	ARG	1	0.887	0.927	29.695	0.038	0.038	0.000	0.000	0.000	0.000
120	B	362	MET	0	0.026	0.037	22.878	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	363	ILE	0	0.015	0.013	25.239	-0.010	-0.010	0.000	0.000	0.000	0.000
122	B	364	ILE	0	-0.036	-0.019	27.022	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	365	ALA	0	-0.007	-0.004	24.884	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	366	ALA	0	0.028	0.011	22.160	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	367	VAL	0	0.023	0.010	23.188	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	368	ARG	1	0.809	0.907	25.793	0.080	0.080	0.000	0.000	0.000	0.000
127	B	369	LEU	0	0.001	-0.009	19.958	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	370	SER	0	-0.008	-0.026	21.460	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	371	THR	0	-0.007	-0.015	22.498	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	372	LYS	1	0.844	0.908	23.894	0.097	0.097	0.000	0.000	0.000	0.000
131	B	373	LEU	0	-0.062	-0.023	17.358	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	374	LEU	0	-0.070	-0.028	20.088	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	375	GLU	-1	-0.930	-0.961	22.312	-0.118	-0.118	0.000	0.000	0.000	0.000
134	B	376	ASP	-1	-0.905	-0.938	25.787	-0.127	-0.127	0.000	0.000	0.000	0.000
135	B	377	PHE	0	-0.059	-0.029	27.301	0.008	0.008	0.000	0.000	0.000	0.000
136	B	378	VAL	0	0.000	0.008	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	379	HIS	0	0.083	0.052	30.512	0.002	0.002	0.000	0.000	0.000	0.000
138	B	380	SER	0	0.065	0.031	32.697	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	381	HIS	0	0.051	0.009	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	382	GLU	-1	-0.839	-0.888	34.517	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	383	TYR	0	-0.029	-0.032	36.255	0.003	0.003	0.000	0.000	0.000	0.000
142	B	384	PHE	0	0.099	0.038	29.503	0.003	0.003	0.000	0.000	0.000	0.000
143	B	385	SER	0	-0.025	-0.035	34.916	0.001	0.001	0.000	0.000	0.000	0.000
144	B	386	LYS	1	0.895	0.942	36.227	0.042	0.042	0.000	0.000	0.000	0.000
145	B	387	VAL	0	0.012	0.026	35.293	0.003	0.003	0.000	0.000	0.000	0.000
146	B	388	CYS	0	-0.029	-0.003	33.122	0.001	0.001	0.000	0.000	0.000	0.000
147	B	389	GLY	0	-0.016	0.004	35.603	0.002	0.002	0.000	0.000	0.000	0.000
148	B	390	ILE	0	-0.057	-0.018	32.948	0.002	0.002	0.000	0.000	0.000	0.000
149	B	391	SER	0	0.026	0.004	37.471	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	392	LYS	1	0.957	0.952	36.013	0.041	0.041	0.000	0.000	0.000	0.000
151	B	393	ARG	1	0.958	0.983	34.744	0.034	0.034	0.000	0.000	0.000	0.000
152	B	394	LEU	0	-0.023	-0.015	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	395	LEU	0	0.078	0.037	30.432	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	396	THR	0	0.012	0.010	29.953	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	397	LYS	1	0.917	0.960	29.046	0.036	0.036	0.000	0.000	0.000	0.000
156	B	398	LEU	0	-0.004	-0.001	27.773	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	399	GLU	-1	-0.816	-0.892	25.521	-0.094	-0.094	0.000	0.000	0.000	0.000
158	B	400	VAL	0	0.017	0.010	24.006	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	401	SER	0	-0.001	-0.010	23.560	0.000	0.000	0.000	0.000	0.000	0.000
160	B	402	LEU	0	-0.015	0.015	19.792	0.001	0.001	0.000	0.000	0.000	0.000
161	B	403	LEU	0	0.040	0.016	18.442	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	404	ILE	0	-0.008	-0.022	18.681	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	405	CYS	0	-0.097	-0.051	18.532	0.007	0.007	0.000	0.000	0.000	0.000
164	B	406	VAL	0	0.012	0.010	15.068	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	407	CYS	0	-0.051	-0.002	13.924	-0.038	-0.038	0.000	0.000	0.000	0.000
166	B	408	ASN	0	-0.015	0.001	12.649	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	409	THR	0	-0.039	-0.025	9.642	-0.021	-0.021	0.000	0.000	0.000	0.000
168	B	410	LYS	1	0.887	0.930	3.299	-3.000	-1.957	0.037	-0.474	-0.606	0.003
169	B	411	LEU	0	0.068	0.017	9.051	-0.081	-0.081	0.000	0.000	0.000	0.000
170	B	412	MET	0	-0.035	0.002	9.708	0.043	0.043	0.000	0.000	0.000	0.000
171	B	413	VAL	0	0.109	0.055	11.931	-0.076	-0.076	0.000	0.000	0.000	0.000
172	B	414	SER	0	-0.001	-0.006	12.192	-0.050	-0.050	0.000	0.000	0.000	0.000
173	B	415	ASN	0	0.118	0.050	14.277	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	416	ARG	1	0.830	0.894	6.773	0.239	0.239	0.000	0.000	0.000	0.000
175	B	417	LYS	1	0.804	0.924	9.436	0.858	0.858	0.000	0.000	0.000	0.000
176	B	418	LEU	0	0.011	0.011	13.442	0.042	0.042	0.000	0.000	0.000	0.000
177	B	419	ALA	0	0.031	0.024	15.258	0.030	0.030	0.000	0.000	0.000	0.000
178	B	420	ALA	0	0.000	-0.013	12.458	0.031	0.031	0.000	0.000	0.000	0.000
179	B	421	SER	0	-0.049	-0.014	14.495	0.036	0.036	0.000	0.000	0.000	0.000
180	B	422	LYS	1	0.876	0.926	17.304	0.076	0.076	0.000	0.000	0.000	0.000
181	B	423	LEU	0	-0.033	-0.025	15.223	0.021	0.021	0.000	0.000	0.000	0.000
182	B	424	LEU	0	0.023	0.006	12.417	0.022	0.022	0.000	0.000	0.000	0.000
183	B	425	LEU	0	-0.015	0.017	16.507	0.019	0.019	0.000	0.000	0.000	0.000
184	B	426	ASN	0	0.004	-0.005	20.071	0.012	0.012	0.000	0.000	0.000	0.000
185	B	427	GLU	-1	-0.758	-0.832	14.921	0.072	0.072	0.000	0.000	0.000	0.000
186	B	428	LEU	0	-0.007	0.005	18.413	0.011	0.011	0.000	0.000	0.000	0.000
187	B	429	ARG	1	0.842	0.896	20.645	0.032	0.032	0.000	0.000	0.000	0.000
188	B	430	SER	0	-0.098	-0.050	21.413	0.008	0.008	0.000	0.000	0.000	0.000
189	B	431	PHE	0	-0.032	-0.017	18.083	0.007	0.007	0.000	0.000	0.000	0.000
190	B	432	CYS	0	-0.057	-0.008	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:243:SER)