FMO DATABASE

FMODB ID: N142Q

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	OptH
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	-2224229.724108
FMO2-HF: Nuclear repulsion	2147678.32594
FMO2-HF: Total energy	-76551.398168
FMO2-MP2: Total energy	-76772.958583

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.
-8.798	-4.385	0.122	-2.205	-2.329	-0.001

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 : 0.064 / 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	-0.010	2.956	-5.393	-2.720	0.064	-1.550	-1.187	-0.005
4	B	246	PRO	0	0.069	0.032	4.696	0.037	0.168	-0.001	-0.006	-0.124	0.000
5	B	247	LEU	0	0.016	0.012	5.618	0.488	0.488	0.000	0.000	0.000	0.000
6	B	248	LEU	0	-0.068	-0.038	6.933	0.136	0.136	0.000	0.000	0.000	0.000
7	B	249	HIS	1	0.813	0.890	2.983	-1.315	-0.679	0.022	-0.223	-0.435	0.001
8	B	250	GLY	0	0.038	0.022	7.733	-0.048	-0.048	0.000	0.000	0.000	0.000
9	B	251	ILE	0	-0.039	0.000	10.234	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	252	PRO	0	0.071	0.039	11.000	0.002	0.002	0.000	0.000	0.000	0.000
11	B	253	VAL	0	-0.022	-0.038	9.752	-0.067	-0.067	0.000	0.000	0.000	0.000
12	B	254	ASP	-1	-0.897	-0.951	11.631	-0.084	-0.084	0.000	0.000	0.000	0.000
13	B	255	VAL	0	-0.070	-0.015	14.708	0.005	0.005	0.000	0.000	0.000	0.000
14	B	256	GLU	-1	-0.846	-0.913	16.643	-0.123	-0.123	0.000	0.000	0.000	0.000
15	B	257	VAL	0	-0.082	-0.055	19.646	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	258	PRO	0	-0.009	-0.014	19.541	0.016	0.016	0.000	0.000	0.000	0.000
17	B	259	HIS	0	0.019	0.022	22.489	0.001	0.001	0.000	0.000	0.000	0.000
18	B	260	ILE	0	-0.044	-0.024	22.833	0.006	0.006	0.000	0.000	0.000	0.000
19	B	261	SER	0	0.062	0.033	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	262	VAL	0	0.058	0.016	28.658	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	263	ASP	-1	-0.871	-0.934	29.832	-0.054	-0.054	0.000	0.000	0.000	0.000
22	B	264	GLU	-1	-0.887	-0.941	26.392	-0.064	-0.064	0.000	0.000	0.000	0.000
23	B	265	ALA	0	-0.017	-0.017	25.355	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	266	LEU	0	-0.043	-0.024	25.843	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	267	ALA	0	-0.016	-0.005	28.246	0.000	0.000	0.000	0.000	0.000	0.000
26	B	268	ASN	0	0.055	0.005	23.164	0.008	0.008	0.000	0.000	0.000	0.000
27	B	269	PHE	0	0.000	0.028	23.241	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	270	LYS	1	0.839	0.902	24.746	0.050	0.050	0.000	0.000	0.000	0.000
29	B	271	GLU	-1	-0.873	-0.950	25.798	-0.052	-0.052	0.000	0.000	0.000	0.000
30	B	272	THR	0	0.043	0.009	20.079	0.001	0.001	0.000	0.000	0.000	0.000
31	B	273	ILE	0	-0.028	-0.014	23.107	0.001	0.001	0.000	0.000	0.000	0.000
32	B	274	GLU	-1	-0.876	-0.933	25.037	-0.043	-0.043	0.000	0.000	0.000	0.000
33	B	275	LEU	0	0.012	-0.002	23.388	0.006	0.006	0.000	0.000	0.000	0.000
34	B	276	LEU	0	0.042	0.025	19.238	0.005	0.005	0.000	0.000	0.000	0.000
35	B	277	LEU	0	-0.057	-0.009	23.193	0.006	0.006	0.000	0.000	0.000	0.000
36	B	278	LYS	1	0.944	0.973	26.531	0.042	0.042	0.000	0.000	0.000	0.000
37	B	279	LEU	0	0.030	0.012	20.371	0.006	0.006	0.000	0.000	0.000	0.000
38	B	280	SER	0	-0.081	-0.051	24.231	0.002	0.002	0.000	0.000	0.000	0.000
39	B	281	GLY	0	-0.016	-0.005	25.388	0.003	0.003	0.000	0.000	0.000	0.000
40	B	282	ASN	0	0.009	0.012	25.792	0.005	0.005	0.000	0.000	0.000	0.000
41	B	283	ARG	1	0.925	1.003	18.400	0.039	0.039	0.000	0.000	0.000	0.000
42	B	284	LYS	1	0.946	0.969	25.318	0.020	0.020	0.000	0.000	0.000	0.000
43	B	285	CYS	0	-0.071	-0.019	21.000	0.005	0.005	0.000	0.000	0.000	0.000
44	B	286	THR	0	0.053	0.027	18.465	0.003	0.003	0.000	0.000	0.000	0.000
45	B	287	GLY	0	-0.045	-0.007	20.757	0.005	0.005	0.000	0.000	0.000	0.000
46	B	288	PHE	0	0.013	-0.005	18.934	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	289	ASN	0	0.011	-0.013	15.356	0.009	0.009	0.000	0.000	0.000	0.000
48	B	290	THR	0	-0.001	-0.014	18.613	0.011	0.011	0.000	0.000	0.000	0.000
49	B	291	ARG	1	0.848	0.905	21.481	0.012	0.012	0.000	0.000	0.000	0.000
50	B	292	VAL	0	0.091	0.048	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	293	GLU	-1	-0.733	-0.832	17.443	-0.063	-0.063	0.000	0.000	0.000	0.000
52	B	294	LYS	1	0.970	0.995	22.196	0.018	0.018	0.000	0.000	0.000	0.000
53	B	295	LYS	1	0.911	0.958	24.904	0.034	0.034	0.000	0.000	0.000	0.000
54	B	296	GLU	-1	-0.869	-0.938	23.658	-0.052	-0.052	0.000	0.000	0.000	0.000
55	B	297	TYR	0	0.026	-0.006	22.878	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	298	SER	0	-0.087	-0.048	25.430	0.002	0.002	0.000	0.000	0.000	0.000
57	B	299	ASN	0	-0.041	-0.038	28.336	0.007	0.007	0.000	0.000	0.000	0.000
58	B	300	PHE	0	0.015	-0.008	23.858	0.001	0.001	0.000	0.000	0.000	0.000
59	B	301	TYR	0	-0.011	0.004	29.160	0.002	0.002	0.000	0.000	0.000	0.000
60	B	302	MET	0	-0.062	-0.023	31.844	0.001	0.001	0.000	0.000	0.000	0.000
61	B	303	LYS	1	0.981	0.981	34.847	0.026	0.026	0.000	0.000	0.000	0.000
62	B	304	SER	0	0.034	0.032	38.068	0.001	0.001	0.000	0.000	0.000	0.000
63	B	305	LYS	1	0.997	0.994	36.098	0.033	0.033	0.000	0.000	0.000	0.000
64	B	306	PRO	0	-0.013	-0.013	35.529	0.001	0.001	0.000	0.000	0.000	0.000
65	B	307	THR	0	0.024	0.011	38.433	0.000	0.000	0.000	0.000	0.000	0.000
66	B	308	LEU	0	0.016	0.023	37.890	0.001	0.001	0.000	0.000	0.000	0.000
67	B	309	SER	0	0.016	0.009	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	310	SER	0	0.051	-0.001	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	311	ALA	0	0.053	0.028	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	312	ASP	-1	-0.789	-0.901	34.071	-0.038	-0.038	0.000	0.000	0.000	0.000
71	B	313	PHE	0	-0.080	-0.034	31.986	0.000	0.000	0.000	0.000	0.000	0.000
72	B	314	LEU	0	0.028	-0.001	28.773	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	315	LYS	1	0.940	0.985	32.804	0.038	0.038	0.000	0.000	0.000	0.000
74	B	316	ARG	1	0.911	0.962	35.819	0.042	0.042	0.000	0.000	0.000	0.000
75	B	317	ILE	0	-0.046	-0.041	31.220	0.000	0.000	0.000	0.000	0.000	0.000
76	B	318	GLN	0	0.096	0.069	32.039	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	319	ASP	-1	-0.899	-0.937	34.211	-0.043	-0.043	0.000	0.000	0.000	0.000
78	B	320	LYS	1	0.845	0.926	37.194	0.041	0.041	0.000	0.000	0.000	0.000
79	B	321	CYS	0	-0.102	-0.043	33.293	0.001	0.001	0.000	0.000	0.000	0.000
80	B	322	GLU	-1	-0.909	-0.943	34.523	-0.051	-0.051	0.000	0.000	0.000	0.000
81	B	323	TYR	0	-0.046	-0.039	29.036	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	324	GLN	0	0.105	0.045	27.725	0.007	0.007	0.000	0.000	0.000	0.000
83	B	325	PRO	0	0.051	0.007	26.281	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	326	THR	0	0.033	0.007	21.807	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	327	VAL	0	0.029	0.036	22.513	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	328	TYR	0	0.008	-0.024	23.485	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	329	LEU	0	0.011	0.027	20.182	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	330	VAL	0	0.033	0.017	18.375	-0.024	-0.024	0.000	0.000	0.000	0.000
89	B	331	ALA	0	-0.017	-0.007	18.924	-0.015	-0.015	0.000	0.000	0.000	0.000
90	B	332	THR	0	-0.017	-0.033	19.196	0.004	0.004	0.000	0.000	0.000	0.000
91	B	333	PHE	0	0.055	0.023	10.555	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	334	LEU	0	-0.069	-0.027	15.498	-0.032	-0.032	0.000	0.000	0.000	0.000
93	B	335	ILE	0	-0.032	-0.018	17.238	0.001	0.001	0.000	0.000	0.000	0.000
94	B	336	ASP	-1	-0.801	-0.910	14.636	-0.208	-0.208	0.000	0.000	0.000	0.000
95	B	337	THR	0	-0.022	-0.026	11.887	-0.055	-0.055	0.000	0.000	0.000	0.000
96	B	338	LEU	0	-0.035	-0.007	13.688	0.003	0.003	0.000	0.000	0.000	0.000
97	B	339	PHE	0	-0.034	-0.036	16.513	0.018	0.018	0.000	0.000	0.000	0.000
98	B	340	LEU	0	0.024	0.030	14.241	0.034	0.034	0.000	0.000	0.000	0.000
99	B	341	THR	0	-0.012	-0.012	9.901	-0.129	-0.129	0.000	0.000	0.000	0.000
100	B	342	ARG	1	0.747	0.848	8.661	0.175	0.175	0.000	0.000	0.000	0.000
101	B	343	ASP	-1	-0.857	-0.921	9.572	0.053	0.053	0.000	0.000	0.000	0.000
102	B	344	GLY	0	-0.006	-0.018	9.995	0.032	0.032	0.000	0.000	0.000	0.000
103	B	345	ASN	0	-0.026	-0.007	10.691	0.149	0.149	0.000	0.000	0.000	0.000
104	B	346	ASN	0	0.013	-0.006	8.538	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	347	ILE	0	0.044	0.042	10.940	-0.056	-0.056	0.000	0.000	0.000	0.000
106	B	348	LEU	0	0.016	0.011	12.944	-0.035	-0.035	0.000	0.000	0.000	0.000
107	B	349	GLN	0	-0.034	-0.023	14.098	0.025	0.025	0.000	0.000	0.000	0.000
108	B	350	LEU	0	-0.021	-0.026	15.359	-0.031	-0.031	0.000	0.000	0.000	0.000
109	B	351	LYS	1	0.864	0.932	12.766	0.271	0.271	0.000	0.000	0.000	0.000
110	B	352	LEU	0	-0.013	-0.020	17.284	0.019	0.019	0.000	0.000	0.000	0.000
111	B	353	ASN	0	-0.039	-0.029	20.645	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	354	LEU	0	0.025	0.029	23.590	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	355	GLN	0	-0.046	-0.050	25.217	0.011	0.011	0.000	0.000	0.000	0.000
114	B	356	GLU	-1	-0.835	-0.940	29.050	-0.050	-0.050	0.000	0.000	0.000	0.000
115	B	357	LYS	1	0.796	0.882	31.370	0.028	0.028	0.000	0.000	0.000	0.000
116	B	358	GLU	-1	-0.796	-0.878	27.097	-0.054	-0.054	0.000	0.000	0.000	0.000
117	B	359	VAL	0	0.060	0.045	27.675	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	360	HIS	1	0.897	0.955	28.825	0.046	0.046	0.000	0.000	0.000	0.000
119	B	361	ARG	1	0.899	0.931	30.070	0.044	0.044	0.000	0.000	0.000	0.000
120	B	362	MET	0	0.040	0.042	23.231	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	363	ILE	0	0.014	0.014	25.580	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	364	ILE	0	-0.046	-0.025	27.344	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	365	ALA	0	-0.008	-0.004	25.286	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	366	ALA	0	0.036	0.017	22.418	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	367	VAL	0	0.024	0.013	23.507	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	368	ARG	1	0.825	0.934	26.102	0.071	0.071	0.000	0.000	0.000	0.000
127	B	369	LEU	0	0.011	-0.008	20.844	0.001	0.001	0.000	0.000	0.000	0.000
128	B	370	SER	0	-0.017	-0.032	21.618	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	371	THR	0	-0.013	-0.016	22.700	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	372	LYS	1	0.852	0.915	23.981	0.081	0.081	0.000	0.000	0.000	0.000
131	B	373	LEU	0	-0.062	-0.022	17.380	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	374	LEU	0	-0.078	-0.033	20.134	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	375	GLU	-1	-0.927	-0.959	22.358	-0.096	-0.096	0.000	0.000	0.000	0.000
134	B	376	ASP	-1	-0.895	-0.931	25.601	-0.098	-0.098	0.000	0.000	0.000	0.000
135	B	377	PHE	0	-0.064	-0.031	27.344	0.007	0.007	0.000	0.000	0.000	0.000
136	B	378	VAL	0	-0.003	0.008	27.375	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	379	HIS	0	0.061	0.045	30.562	0.002	0.002	0.000	0.000	0.000	0.000
138	B	380	SER	0	0.089	0.041	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	381	HIS	0	0.025	-0.017	31.611	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	382	GLU	-1	-0.966	-0.982	34.574	-0.036	-0.036	0.000	0.000	0.000	0.000
141	B	383	TYR	0	-0.029	-0.026	36.281	0.002	0.002	0.000	0.000	0.000	0.000
142	B	384	PHE	0	0.109	0.041	30.134	0.002	0.002	0.000	0.000	0.000	0.000
143	B	385	SER	0	-0.027	-0.036	35.096	0.000	0.000	0.000	0.000	0.000	0.000
144	B	386	LYS	1	0.933	0.968	36.584	0.037	0.037	0.000	0.000	0.000	0.000
145	B	387	VAL	0	0.019	0.029	35.587	0.002	0.002	0.000	0.000	0.000	0.000
146	B	388	CYS	0	-0.041	-0.010	33.354	0.000	0.000	0.000	0.000	0.000	0.000
147	B	389	GLY	0	-0.015	0.007	35.939	0.001	0.001	0.000	0.000	0.000	0.000
148	B	390	ILE	0	-0.057	-0.015	33.476	0.002	0.002	0.000	0.000	0.000	0.000
149	B	391	SER	0	0.018	0.003	37.844	0.000	0.000	0.000	0.000	0.000	0.000
150	B	392	LYS	1	1.041	1.003	36.092	0.036	0.036	0.000	0.000	0.000	0.000
151	B	393	ARG	1	0.971	0.999	34.806	0.031	0.031	0.000	0.000	0.000	0.000
152	B	394	LEU	0	-0.033	-0.021	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	395	LEU	0	0.076	0.035	30.560	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	396	THR	0	0.026	0.014	30.183	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	397	LYS	1	0.898	0.957	29.109	0.037	0.037	0.000	0.000	0.000	0.000
156	B	398	LEU	0	-0.022	-0.008	28.176	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	399	GLU	-1	-0.811	-0.901	25.861	-0.080	-0.080	0.000	0.000	0.000	0.000
158	B	400	VAL	0	0.023	0.011	24.224	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	401	SER	0	0.019	0.019	23.621	0.000	0.000	0.000	0.000	0.000	0.000
160	B	402	LEU	0	-0.013	0.008	20.156	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	403	LEU	0	0.035	0.014	18.690	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	404	ILE	0	-0.016	-0.018	18.737	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	405	CYS	0	-0.088	-0.048	18.535	0.005	0.005	0.000	0.000	0.000	0.000
164	B	406	VAL	0	0.030	0.032	15.478	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	407	CYS	0	-0.045	-0.006	14.163	-0.035	-0.035	0.000	0.000	0.000	0.000
166	B	408	ASN	0	0.030	0.020	12.677	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	409	THR	0	-0.078	-0.025	9.776	-0.035	-0.035	0.000	0.000	0.000	0.000
168	B	410	LYS	1	0.903	0.940	3.283	-3.539	-2.566	0.037	-0.426	-0.583	0.003
169	B	411	LEU	0	0.063	0.018	9.245	-0.108	-0.108	0.000	0.000	0.000	0.000
170	B	412	MET	0	-0.039	0.003	9.357	0.033	0.033	0.000	0.000	0.000	0.000
171	B	413	VAL	0	0.107	0.049	11.980	-0.076	-0.076	0.000	0.000	0.000	0.000
172	B	414	SER	0	0.000	-0.003	12.234	-0.029	-0.029	0.000	0.000	0.000	0.000
173	B	415	ASN	0	0.155	0.056	14.307	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	416	ARG	1	0.832	0.903	6.895	0.268	0.268	0.000	0.000	0.000	0.000
175	B	417	LYS	1	0.783	0.911	9.088	0.774	0.774	0.000	0.000	0.000	0.000
176	B	418	LEU	0	0.017	0.016	13.573	0.031	0.031	0.000	0.000	0.000	0.000
177	B	419	ALA	0	0.030	0.020	15.235	0.023	0.023	0.000	0.000	0.000	0.000
178	B	420	ALA	0	0.002	-0.014	12.496	0.026	0.026	0.000	0.000	0.000	0.000
179	B	421	SER	0	-0.042	-0.004	14.559	0.030	0.030	0.000	0.000	0.000	0.000
180	B	422	LYS	1	0.929	0.975	17.434	0.087	0.087	0.000	0.000	0.000	0.000
181	B	423	LEU	0	-0.035	-0.029	15.028	0.019	0.019	0.000	0.000	0.000	0.000
182	B	424	LEU	0	0.022	0.005	12.494	0.014	0.014	0.000	0.000	0.000	0.000
183	B	425	LEU	0	-0.009	0.023	16.574	0.018	0.018	0.000	0.000	0.000	0.000
184	B	426	ASN	0	0.013	0.000	20.103	0.013	0.013	0.000	0.000	0.000	0.000
185	B	427	GLU	-1	-0.769	-0.855	15.047	-0.042	-0.042	0.000	0.000	0.000	0.000
186	B	428	LEU	0	-0.017	0.000	18.566	0.012	0.012	0.000	0.000	0.000	0.000
187	B	429	ARG	1	0.832	0.901	20.713	0.063	0.063	0.000	0.000	0.000	0.000
188	B	430	SER	0	-0.098	-0.052	21.427	0.010	0.010	0.000	0.000	0.000	0.000
189	B	431	PHE	0	-0.020	-0.007	18.336	0.006	0.006	0.000	0.000	0.000	0.000
190	B	432	CYS	0	-0.064	-0.008	24.001	0.001	0.001	0.000	0.000	0.000	0.000

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