FMO DATABASE

FMODB ID: 9M492

Calculation Name: 5KW6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KW6

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UHX1

Base Structure: X-ray

Registration Date: 2023-09-26

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079457.003754
FMO2-HF: Nuclear repulsion	2002856.410806
FMO2-HF: Total energy	-76600.592948
FMO2-MP2: Total energy	-76822.281695

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:113:MET)

Summations of interaction energy for fragment #1(B:113:MET)

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.
-0.974	0.543	0.009	-0.675	-0.851	0.002

Interaction energy analysis for fragmet #1(B:113:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.011

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	115	ARG	1	0.877	0.926	3.357	-0.763	0.754	0.009	-0.675	-0.851	0.002
4	B	116	GLY	0	0.068	0.047	6.308	-0.007	-0.007	0.000	0.000	0.000	0.000
5	B	117	SER	0	0.014	-0.010	7.800	0.376	0.376	0.000	0.000	0.000	0.000
6	B	118	ALA	0	0.072	0.021	9.285	-0.237	-0.237	0.000	0.000	0.000	0.000
7	B	119	ALA	0	0.027	0.017	12.000	-0.168	-0.168	0.000	0.000	0.000	0.000
8	B	120	GLN	0	0.033	0.025	10.520	0.135	0.135	0.000	0.000	0.000	0.000
9	B	121	ARG	1	0.733	0.832	9.097	-1.255	-1.255	0.000	0.000	0.000	0.000
10	B	122	GLN	0	0.070	0.035	13.649	-0.077	-0.077	0.000	0.000	0.000	0.000
11	B	123	GLY	0	-0.005	-0.002	16.595	-0.075	-0.075	0.000	0.000	0.000	0.000
12	B	124	ALA	0	-0.005	-0.009	15.841	-0.063	-0.063	0.000	0.000	0.000	0.000
13	B	125	LEU	0	0.044	0.011	16.909	-0.056	-0.056	0.000	0.000	0.000	0.000
14	B	126	ALA	0	-0.020	0.006	19.460	-0.045	-0.045	0.000	0.000	0.000	0.000
15	B	127	ILE	0	-0.031	-0.019	20.114	-0.035	-0.035	0.000	0.000	0.000	0.000
16	B	128	MET	0	-0.023	-0.010	18.704	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	129	SER	0	-0.027	-0.009	22.782	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	130	ARG	1	0.809	0.886	25.251	-0.195	-0.195	0.000	0.000	0.000	0.000
19	B	131	VAL	0	0.003	0.007	27.590	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	132	TYR	0	-0.031	-0.007	30.356	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	133	VAL	0	0.045	0.011	32.869	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	134	GLY	0	0.058	0.017	36.479	0.001	0.001	0.000	0.000	0.000	0.000
23	B	135	SER	0	-0.060	-0.026	39.261	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	136	ILE	0	0.044	0.040	39.684	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	137	TYR	0	0.010	-0.005	43.813	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	138	TYR	0	0.025	-0.004	47.243	0.003	0.003	0.000	0.000	0.000	0.000
27	B	139	GLU	-1	-0.896	-0.951	48.813	0.054	0.054	0.000	0.000	0.000	0.000
28	B	140	LEU	0	-0.087	-0.021	45.917	0.001	0.001	0.000	0.000	0.000	0.000
29	B	141	GLY	0	0.092	0.048	45.150	0.001	0.001	0.000	0.000	0.000	0.000
30	B	142	GLU	-1	-0.857	-0.961	40.819	0.089	0.089	0.000	0.000	0.000	0.000
31	B	143	ASP	-1	-0.854	-0.916	41.671	0.077	0.077	0.000	0.000	0.000	0.000
32	B	144	THR	0	-0.023	-0.022	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	145	ILE	0	-0.024	-0.013	38.324	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	146	ARG	1	0.913	0.947	39.083	-0.087	-0.087	0.000	0.000	0.000	0.000
35	B	147	GLN	0	-0.023	-0.009	40.161	0.005	0.005	0.000	0.000	0.000	0.000
36	B	148	ALA	0	-0.029	-0.013	41.159	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	149	PHE	0	0.024	0.002	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	150	ALA	0	0.055	0.039	36.161	0.006	0.006	0.000	0.000	0.000	0.000
39	B	151	PRO	0	-0.014	0.006	36.981	0.004	0.004	0.000	0.000	0.000	0.000
40	B	152	PHE	0	0.008	0.013	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	153	GLY	0	0.046	0.024	32.376	0.010	0.010	0.000	0.000	0.000	0.000
42	B	154	PRO	0	-0.020	0.007	32.424	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	155	ILE	0	-0.025	-0.022	32.707	0.009	0.009	0.000	0.000	0.000	0.000
44	B	156	LYS	1	0.818	0.906	27.019	-0.237	-0.237	0.000	0.000	0.000	0.000
45	B	157	SER	0	-0.036	-0.050	31.167	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	158	ILE	0	0.001	-0.019	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	159	ASP	-1	-0.815	-0.868	32.275	0.157	0.157	0.000	0.000	0.000	0.000
48	B	160	MET	0	-0.013	-0.013	35.681	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	161	SER	0	-0.068	-0.037	38.979	0.000	0.000	0.000	0.000	0.000	0.000
50	B	162	TRP	0	0.036	-0.001	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	163	ASP	-1	-0.850	-0.918	43.084	0.062	0.062	0.000	0.000	0.000	0.000
52	B	164	SER	0	0.013	0.005	45.899	0.000	0.000	0.000	0.000	0.000	0.000
53	B	165	VAL	0	-0.061	-0.022	48.135	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	166	THR	0	-0.049	-0.056	49.443	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	167	MET	0	-0.075	-0.021	49.424	0.000	0.000	0.000	0.000	0.000	0.000
56	B	168	LYN	0	0.063	0.042	47.768	0.000	0.000	0.000	0.000	0.000	0.000
57	B	169	HIS	0	-0.001	0.009	43.043	0.003	0.003	0.000	0.000	0.000	0.000
58	B	170	LYS	1	0.893	0.947	42.098	-0.070	-0.070	0.000	0.000	0.000	0.000
59	B	171	GLY	0	0.012	0.013	43.076	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	172	PHE	0	-0.081	-0.052	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	173	ALA	0	0.047	0.044	37.192	0.001	0.001	0.000	0.000	0.000	0.000
62	B	174	PHE	0	-0.024	-0.008	30.937	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	175	VAL	0	0.018	0.017	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	176	GLU	-1	-0.820	-0.868	27.700	0.227	0.227	0.000	0.000	0.000	0.000
65	B	177	TYR	0	-0.015	-0.018	28.614	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	178	GLU	-1	-0.789	-0.864	27.716	0.211	0.211	0.000	0.000	0.000	0.000
67	B	179	VAL	0	-0.015	-0.001	24.426	0.026	0.026	0.000	0.000	0.000	0.000
68	B	180	PRO	0	0.017	-0.001	21.001	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	181	GLU	-1	-0.752	-0.861	22.546	0.209	0.209	0.000	0.000	0.000	0.000
70	B	182	ALA	0	0.006	0.024	26.249	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	183	ALA	0	0.024	0.013	26.788	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	184	GLN	0	-0.054	-0.031	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	185	LEU	0	0.028	0.005	28.119	-0.013	-0.013	0.000	0.000	0.000	0.000
74	B	186	ALA	0	0.019	0.013	31.431	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	187	LEU	0	-0.084	-0.046	28.475	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	188	GLU	-1	-0.910	-0.944	29.623	0.061	0.061	0.000	0.000	0.000	0.000
77	B	189	GLN	0	-0.026	-0.008	33.381	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	190	MET	0	-0.003	0.016	36.076	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	191	ASN	0	0.018	0.000	35.749	0.000	0.000	0.000	0.000	0.000	0.000
80	B	192	SER	0	-0.043	-0.031	37.809	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	193	VAL	0	0.033	0.039	40.806	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	194	MET	0	-0.030	-0.008	42.977	0.001	0.001	0.000	0.000	0.000	0.000
83	B	195	LEU	0	0.010	0.003	42.788	0.001	0.001	0.000	0.000	0.000	0.000
84	B	196	GLY	0	0.021	0.003	46.423	0.000	0.000	0.000	0.000	0.000	0.000
85	B	197	GLY	0	0.004	0.004	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	198	ARG	1	0.889	0.937	46.213	-0.049	-0.049	0.000	0.000	0.000	0.000
87	B	199	ASN	0	0.003	0.017	44.016	0.003	0.003	0.000	0.000	0.000	0.000
88	B	200	ILE	0	0.012	0.017	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	201	LYS	1	0.811	0.891	37.782	-0.047	-0.047	0.000	0.000	0.000	0.000
90	B	202	VAL	0	0.032	0.017	33.009	0.005	0.005	0.000	0.000	0.000	0.000
91	B	203	GLY	0	0.012	0.006	31.443	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	204	ARG	1	0.947	0.971	24.561	-0.090	-0.090	0.000	0.000	0.000	0.000
93	B	205	PRO	0	0.000	-0.003	25.912	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	206	SER	0	0.030	0.017	26.374	0.005	0.005	0.000	0.000	0.000	0.000
95	B	207	ASN	0	-0.029	-0.008	25.972	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	208	ILE	0	0.056	0.027	21.425	0.023	0.023	0.000	0.000	0.000	0.000
97	B	209	GLY	0	0.024	0.005	20.375	0.016	0.016	0.000	0.000	0.000	0.000
98	B	210	GLN	0	-0.030	-0.024	14.155	0.107	0.107	0.000	0.000	0.000	0.000
99	B	211	ALA	0	0.036	0.022	15.716	0.024	0.024	0.000	0.000	0.000	0.000
100	B	212	GLN	0	-0.031	-0.017	16.357	0.036	0.036	0.000	0.000	0.000	0.000
101	B	213	PRO	0	0.043	0.017	13.005	0.001	0.001	0.000	0.000	0.000	0.000
102	B	214	ILE	0	-0.056	-0.033	10.635	0.037	0.037	0.000	0.000	0.000	0.000
103	B	215	ILE	0	0.017	-0.002	13.484	0.037	0.037	0.000	0.000	0.000	0.000
104	B	216	ASP	-1	-0.850	-0.914	15.412	0.051	0.051	0.000	0.000	0.000	0.000
105	B	217	GLN	0	-0.084	-0.049	9.145	-0.187	-0.187	0.000	0.000	0.000	0.000
106	B	218	LEU	0	-0.042	-0.023	12.895	0.018	0.018	0.000	0.000	0.000	0.000
107	B	219	ALA	0	0.045	0.017	14.873	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	220	GLU	-1	-0.861	-0.894	13.346	-0.165	-0.165	0.000	0.000	0.000	0.000
109	B	221	GLU	-1	-0.759	-0.844	10.043	0.807	0.807	0.000	0.000	0.000	0.000
110	B	222	ALA	0	-0.006	0.002	14.158	0.002	0.002	0.000	0.000	0.000	0.000
111	B	223	ARG	1	0.790	0.854	17.098	0.081	0.081	0.000	0.000	0.000	0.000
112	B	224	ALA	0	-0.042	-0.001	15.038	-0.031	-0.031	0.000	0.000	0.000	0.000
113	B	225	PHE	0	-0.035	-0.018	14.870	0.013	0.013	0.000	0.000	0.000	0.000
114	B	226	ASN	0	-0.064	-0.025	19.901	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	227	ARG	1	0.880	0.939	20.922	-0.254	-0.254	0.000	0.000	0.000	0.000
116	B	228	ILE	0	-0.008	-0.006	23.881	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	229	TYR	0	-0.032	-0.039	26.875	0.018	0.018	0.000	0.000	0.000	0.000
118	B	230	VAL	0	0.026	0.011	28.540	-0.014	-0.014	0.000	0.000	0.000	0.000
119	B	231	ALA	0	0.013	0.003	32.262	0.010	0.010	0.000	0.000	0.000	0.000
120	B	232	SER	0	-0.010	-0.018	34.379	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	233	VAL	0	-0.016	0.003	34.880	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	234	HIS	0	0.079	0.033	38.005	0.007	0.007	0.000	0.000	0.000	0.000
123	B	235	GLN	0	-0.111	-0.075	40.680	0.007	0.007	0.000	0.000	0.000	0.000
124	B	236	ASP	-1	-0.841	-0.930	41.555	0.078	0.078	0.000	0.000	0.000	0.000
125	B	237	LEU	0	-0.062	-0.002	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	238	SER	0	-0.006	-0.038	38.448	0.009	0.009	0.000	0.000	0.000	0.000
127	B	239	ASP	-1	-0.795	-0.899	32.707	0.130	0.130	0.000	0.000	0.000	0.000
128	B	240	ASP	-1	-0.876	-0.910	35.152	0.090	0.090	0.000	0.000	0.000	0.000
129	B	241	ASP	-1	-0.842	-0.912	37.397	0.068	0.068	0.000	0.000	0.000	0.000
130	B	242	ILE	0	-0.021	-0.009	33.768	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	243	LYS	1	0.846	0.922	31.756	-0.078	-0.078	0.000	0.000	0.000	0.000
132	B	244	SER	0	-0.029	-0.009	34.930	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	245	VAL	0	-0.005	-0.008	38.341	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	246	PHE	0	0.035	0.016	33.287	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	247	GLU	-1	-0.886	-0.962	34.282	0.057	0.057	0.000	0.000	0.000	0.000
136	B	248	ALA	0	0.001	0.014	35.215	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	249	PHE	0	0.013	0.012	34.214	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	250	GLY	0	-0.017	-0.004	33.279	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	251	LYS	1	0.864	0.908	31.202	-0.021	-0.021	0.000	0.000	0.000	0.000
140	B	252	ILE	0	0.015	0.028	29.344	0.000	0.000	0.000	0.000	0.000	0.000
141	B	253	LYS	1	0.796	0.892	21.132	-0.124	-0.124	0.000	0.000	0.000	0.000
142	B	254	SER	0	0.013	0.000	25.751	0.005	0.005	0.000	0.000	0.000	0.000
143	B	255	ALA	0	0.005	-0.001	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	256	THR	0	-0.026	-0.009	27.081	0.004	0.004	0.000	0.000	0.000	0.000
145	B	257	LEU	0	0.018	0.003	29.287	0.009	0.009	0.000	0.000	0.000	0.000
146	B	258	ALA	0	-0.026	-0.004	29.118	0.009	0.009	0.000	0.000	0.000	0.000
147	B	259	ARG	1	0.846	0.891	30.513	-0.144	-0.144	0.000	0.000	0.000	0.000
148	B	260	ASP	-1	-0.781	-0.870	31.679	0.171	0.171	0.000	0.000	0.000	0.000
149	B	261	PRO	0	-0.050	-0.032	30.297	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	262	THR	0	-0.063	-0.025	32.919	0.000	0.000	0.000	0.000	0.000	0.000
151	B	263	THR	0	-0.025	-0.028	36.564	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	264	GLY	0	-0.007	0.012	35.481	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	265	LYS	1	0.881	0.945	36.313	-0.108	-0.108	0.000	0.000	0.000	0.000
154	B	266	HIS	0	-0.014	0.003	34.849	0.016	0.016	0.000	0.000	0.000	0.000
155	B	267	LYS	1	0.837	0.886	29.815	-0.204	-0.204	0.000	0.000	0.000	0.000
156	B	268	GLY	0	0.052	0.037	35.426	0.000	0.000	0.000	0.000	0.000	0.000
157	B	269	TYR	0	-0.092	-0.087	28.271	0.000	0.000	0.000	0.000	0.000	0.000
158	B	270	GLY	0	0.032	0.016	29.726	0.006	0.006	0.000	0.000	0.000	0.000
159	B	271	PHE	0	-0.063	-0.015	24.614	0.002	0.002	0.000	0.000	0.000	0.000
160	B	272	ILE	0	0.035	0.023	27.227	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	273	GLU	-1	-0.814	-0.901	21.118	0.188	0.188	0.000	0.000	0.000	0.000
162	B	274	TYR	0	0.029	-0.003	25.719	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	275	GLU	-1	-0.800	-0.890	25.383	0.032	0.032	0.000	0.000	0.000	0.000
164	B	276	LYS	1	0.828	0.895	25.876	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	277	ALA	0	0.072	0.041	24.788	0.008	0.008	0.000	0.000	0.000	0.000
166	B	278	GLN	0	-0.073	-0.035	26.554	0.000	0.000	0.000	0.000	0.000	0.000
167	B	279	SER	0	0.053	0.015	30.173	0.002	0.002	0.000	0.000	0.000	0.000
168	B	280	SER	0	-0.071	-0.043	27.186	0.007	0.007	0.000	0.000	0.000	0.000
169	B	281	GLN	0	-0.034	-0.011	29.354	0.003	0.003	0.000	0.000	0.000	0.000
170	B	282	ASP	-1	-0.797	-0.898	30.830	0.011	0.011	0.000	0.000	0.000	0.000
171	B	283	ALA	0	0.012	0.026	32.064	0.001	0.001	0.000	0.000	0.000	0.000
172	B	284	VAL	0	-0.031	-0.026	29.553	0.003	0.003	0.000	0.000	0.000	0.000
173	B	285	SER	0	-0.061	-0.038	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	286	SER	0	-0.041	-0.019	35.815	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	287	MET	0	-0.020	-0.001	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	288	ASN	0	0.014	0.018	35.099	0.011	0.011	0.000	0.000	0.000	0.000
177	B	289	LEU	0	-0.046	-0.034	36.991	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	290	PHE	0	0.020	0.025	39.854	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	291	ASP	-1	-0.829	-0.910	41.534	0.056	0.056	0.000	0.000	0.000	0.000
180	B	292	LEU	0	-0.012	-0.015	39.632	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	293	GLY	0	0.012	0.000	43.125	0.004	0.004	0.000	0.000	0.000	0.000
182	B	294	GLY	0	-0.038	-0.007	45.832	0.001	0.001	0.000	0.000	0.000	0.000
183	B	295	GLN	0	-0.060	-0.040	42.237	0.005	0.005	0.000	0.000	0.000	0.000
184	B	296	TYR	0	-0.056	-0.031	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	297	LEU	0	0.013	0.011	37.124	0.005	0.005	0.000	0.000	0.000	0.000
186	B	298	ARG	1	0.852	0.939	34.774	-0.075	-0.075	0.000	0.000	0.000	0.000
187	B	299	VAL	0	0.008	-0.004	32.139	0.009	0.009	0.000	0.000	0.000	0.000
188	B	300	GLY	0	0.053	0.029	29.691	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	301	LYS	1	0.941	0.965	23.454	-0.030	-0.030	0.000	0.000	0.000	0.000
190	B	302	ALA	0	-0.039	-0.016	21.897	0.005	0.005	0.000	0.000	0.000	0.000
191	B	303	VAL	0	-0.037	-0.026	21.113	-0.021	-0.021	0.000	0.000	0.000	0.000
192	B	304	THR	0	-0.023	-0.027	17.874	0.030	0.030	0.000	0.000	0.000	0.000
193	B	305	PRO	0	0.007	0.012	13.972	-0.041	-0.041	0.000	0.000	0.000	0.000
194	B	306	PRO	0	0.007	0.001	16.845	0.026	0.026	0.000	0.000	0.000	0.000
195	B	307	MET	0	-0.025	-0.017	15.897	0.003	0.003	0.000	0.000	0.000	0.000
196	B	308	PRO	0	0.022	0.024	14.191	0.127	0.127	0.000	0.000	0.000	0.000
197	B	309	LEU	0	-0.024	-0.010	13.065	0.133	0.133	0.000	0.000	0.000	0.000
198	B	310	LEU	0	-0.015	0.010	9.445	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:MET)