FMO DATABASE

FMODB ID: YZM22

Calculation Name: 5WIR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WIR

Chain ID: B

ChEMBL ID:

UniProt ID: Q8NA31

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2341590.192363
FMO2-HF: Nuclear repulsion	2257843.423619
FMO2-HF: Total energy	-83746.768744
FMO2-MP2: Total energy	-83985.051074

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:61:SER)

Summations of interaction energy for fragment #1(B:61: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.
-4.328	-2.049	0.031	-1.206	-1.105	-0.004

Interaction energy analysis for fragmet #1(B:61:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.037

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	63	ASP	-1	-0.865	-0.953	3.159	-5.601	-3.322	0.031	-1.206	-1.105	-0.004
4	B	64	ALA	0	0.028	0.002	5.873	0.779	0.779	0.000	0.000	0.000	0.000
5	B	65	GLY	0	-0.004	0.002	7.906	0.360	0.360	0.000	0.000	0.000	0.000
6	B	66	LEU	0	0.040	0.011	9.070	0.216	0.216	0.000	0.000	0.000	0.000
7	B	67	VAL	0	-0.022	0.005	7.882	0.213	0.213	0.000	0.000	0.000	0.000
8	B	68	ALA	0	0.035	0.017	10.880	0.210	0.210	0.000	0.000	0.000	0.000
9	B	69	GLU	-1	-0.971	-0.982	13.622	-0.652	-0.652	0.000	0.000	0.000	0.000
10	B	70	ALA	0	-0.029	-0.016	13.778	0.113	0.113	0.000	0.000	0.000	0.000
11	B	71	GLU	-1	-0.968	-0.991	13.854	-0.305	-0.305	0.000	0.000	0.000	0.000
12	B	72	ALA	0	0.004	0.011	16.766	0.072	0.072	0.000	0.000	0.000	0.000
13	B	73	VAL	0	-0.030	-0.016	18.789	0.058	0.058	0.000	0.000	0.000	0.000
14	B	74	ALA	0	-0.019	-0.013	18.935	0.050	0.050	0.000	0.000	0.000	0.000
15	B	75	ALA	0	0.039	0.023	20.829	0.044	0.044	0.000	0.000	0.000	0.000
16	B	76	GLY	0	0.020	0.008	22.906	0.029	0.029	0.000	0.000	0.000	0.000
17	B	77	TRP	0	-0.014	-0.017	19.505	0.024	0.024	0.000	0.000	0.000	0.000
18	B	78	MET	0	-0.037	-0.021	22.022	0.033	0.033	0.000	0.000	0.000	0.000
19	B	79	LEU	0	0.007	0.017	26.482	0.020	0.020	0.000	0.000	0.000	0.000
20	B	80	ASP	-1	-0.841	-0.927	28.889	-0.131	-0.131	0.000	0.000	0.000	0.000
21	B	81	PHE	0	-0.049	-0.026	28.971	0.014	0.014	0.000	0.000	0.000	0.000
22	B	82	LEU	0	0.019	-0.001	28.527	0.014	0.014	0.000	0.000	0.000	0.000
23	B	83	CYS	0	0.009	0.016	32.159	0.010	0.010	0.000	0.000	0.000	0.000
24	B	84	LEU	0	0.003	-0.002	32.923	0.010	0.010	0.000	0.000	0.000	0.000
25	B	85	SER	0	-0.047	-0.023	33.529	0.010	0.010	0.000	0.000	0.000	0.000
26	B	86	LEU	0	-0.017	0.003	36.152	0.007	0.007	0.000	0.000	0.000	0.000
27	B	87	CYS	0	-0.012	-0.010	37.983	0.005	0.005	0.000	0.000	0.000	0.000
28	B	88	ARG	1	0.934	0.959	35.524	0.061	0.061	0.000	0.000	0.000	0.000
29	B	89	ALA	0	-0.003	0.012	39.940	0.004	0.004	0.000	0.000	0.000	0.000
30	B	90	PHE	0	0.015	0.004	41.764	0.004	0.004	0.000	0.000	0.000	0.000
31	B	91	ARG	1	0.828	0.875	42.996	0.042	0.042	0.000	0.000	0.000	0.000
32	B	92	ASP	-1	-0.815	-0.864	43.785	-0.033	-0.033	0.000	0.000	0.000	0.000
33	B	93	GLY	0	0.000	0.009	46.412	0.003	0.003	0.000	0.000	0.000	0.000
34	B	94	ARG	1	0.792	0.877	39.755	0.036	0.036	0.000	0.000	0.000	0.000
35	B	95	SER	0	0.037	0.007	42.922	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	96	GLU	-1	-0.806	-0.901	41.519	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	97	ASP	-1	-0.825	-0.906	38.728	-0.030	-0.030	0.000	0.000	0.000	0.000
38	B	98	PHE	0	0.005	0.011	38.118	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	99	ARG	1	0.879	0.933	38.063	0.028	0.028	0.000	0.000	0.000	0.000
40	B	100	ARG	1	0.926	0.962	35.347	0.022	0.022	0.000	0.000	0.000	0.000
41	B	101	THR	0	0.010	-0.003	34.032	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	102	ARG	1	0.927	0.965	33.744	0.052	0.052	0.000	0.000	0.000	0.000
43	B	103	ASN	0	0.000	-0.004	33.297	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	104	SER	0	-0.008	0.007	29.907	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	105	ALA	0	-0.001	-0.012	29.250	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	106	GLU	-1	-0.942	-0.969	29.950	-0.105	-0.105	0.000	0.000	0.000	0.000
47	B	107	ALA	0	0.011	0.002	27.062	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	108	ILE	0	-0.018	-0.016	24.799	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	109	ILE	0	-0.010	-0.003	25.179	-0.022	-0.022	0.000	0.000	0.000	0.000
50	B	110	HIS	0	-0.070	-0.035	24.944	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	111	GLY	0	0.009	0.019	21.466	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	112	LEU	0	-0.073	-0.031	21.130	-0.035	-0.035	0.000	0.000	0.000	0.000
53	B	113	SER	0	0.040	0.020	20.197	0.013	0.013	0.000	0.000	0.000	0.000
54	B	114	SER	0	-0.050	-0.026	22.418	0.008	0.008	0.000	0.000	0.000	0.000
55	B	115	LEU	0	0.049	0.010	25.564	0.009	0.009	0.000	0.000	0.000	0.000
56	B	116	THR	0	0.007	0.020	27.791	0.012	0.012	0.000	0.000	0.000	0.000
57	B	117	ALA	0	0.097	0.035	30.356	0.008	0.008	0.000	0.000	0.000	0.000
58	B	118	CYS	0	-0.014	-0.012	31.969	0.011	0.011	0.000	0.000	0.000	0.000
59	B	119	GLN	0	0.046	0.018	25.746	0.008	0.008	0.000	0.000	0.000	0.000
60	B	120	LEU	0	0.072	0.050	31.450	0.006	0.006	0.000	0.000	0.000	0.000
61	B	121	ARG	1	0.830	0.889	33.960	0.109	0.109	0.000	0.000	0.000	0.000
62	B	122	THR	0	-0.027	-0.034	32.516	0.011	0.011	0.000	0.000	0.000	0.000
63	B	123	ILE	0	0.043	0.019	30.422	0.008	0.008	0.000	0.000	0.000	0.000
64	B	124	TYR	0	0.064	0.032	34.611	0.007	0.007	0.000	0.000	0.000	0.000
65	B	125	ILE	0	-0.020	0.000	37.910	0.008	0.008	0.000	0.000	0.000	0.000
66	B	126	CYS	0	-0.038	-0.022	35.255	0.007	0.007	0.000	0.000	0.000	0.000
67	B	127	GLN	0	0.024	-0.001	36.942	0.006	0.006	0.000	0.000	0.000	0.000
68	B	128	PHE	0	0.005	0.007	39.284	0.006	0.006	0.000	0.000	0.000	0.000
69	B	129	LEU	0	0.001	-0.007	40.365	0.005	0.005	0.000	0.000	0.000	0.000
70	B	130	THR	0	-0.052	-0.039	38.548	0.004	0.004	0.000	0.000	0.000	0.000
71	B	131	ARG	1	0.911	0.979	39.424	0.081	0.081	0.000	0.000	0.000	0.000
72	B	132	ILE	0	0.021	0.009	44.706	0.004	0.004	0.000	0.000	0.000	0.000
73	B	133	ALA	0	-0.075	-0.036	44.307	0.004	0.004	0.000	0.000	0.000	0.000
74	B	134	ALA	0	-0.027	-0.012	44.998	0.003	0.003	0.000	0.000	0.000	0.000
75	B	135	GLY	0	0.025	0.003	46.964	0.001	0.001	0.000	0.000	0.000	0.000
76	B	136	LYS	1	0.876	0.936	50.116	0.033	0.033	0.000	0.000	0.000	0.000
77	B	137	THR	0	-0.064	-0.020	47.877	0.003	0.003	0.000	0.000	0.000	0.000
78	B	138	LEU	0	0.029	0.002	49.617	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	139	ASP	-1	-0.916	-0.948	48.992	-0.036	-0.036	0.000	0.000	0.000	0.000
80	B	140	ALA	0	-0.078	-0.030	45.201	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	141	GLN	0	0.026	0.006	44.610	0.002	0.002	0.000	0.000	0.000	0.000
82	B	142	PHE	0	-0.050	-0.056	41.448	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	143	GLU	-1	-0.838	-0.908	42.258	-0.082	-0.082	0.000	0.000	0.000	0.000
84	B	144	ASN	0	0.001	0.003	40.946	0.003	0.003	0.000	0.000	0.000	0.000
85	B	145	ASP	-1	-0.920	-0.961	44.448	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	146	GLU	-1	-0.917	-0.964	48.153	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	147	ARG	1	0.928	0.966	49.266	0.051	0.051	0.000	0.000	0.000	0.000
88	B	148	ILE	0	-0.070	-0.019	48.369	0.002	0.002	0.000	0.000	0.000	0.000
89	B	149	THR	0	0.060	0.036	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	150	PRO	0	0.031	0.012	47.360	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	151	LEU	0	0.020	0.008	47.901	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	152	GLU	-1	-0.729	-0.831	50.054	-0.052	-0.052	0.000	0.000	0.000	0.000
93	B	153	SER	0	-0.017	-0.012	44.678	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	154	ALA	0	-0.032	-0.032	45.529	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	155	LEU	0	-0.051	-0.028	46.545	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	156	MET	0	0.001	0.010	46.085	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	157	ILE	0	-0.001	0.009	41.479	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	158	TRP	0	-0.072	-0.044	43.888	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	159	GLY	0	-0.021	-0.011	46.202	0.000	0.000	0.000	0.000	0.000	0.000
100	B	160	SER	0	-0.033	-0.011	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	161	ILE	0	-0.086	-0.038	40.919	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	162	GLU	-1	-0.915	-0.949	39.663	-0.100	-0.100	0.000	0.000	0.000	0.000
103	B	163	LYS	1	0.804	0.909	42.162	0.067	0.067	0.000	0.000	0.000	0.000
104	B	164	GLU	-1	-0.929	-0.957	44.915	-0.063	-0.063	0.000	0.000	0.000	0.000
105	B	165	HIS	0	-0.036	-0.019	48.008	0.002	0.002	0.000	0.000	0.000	0.000
106	B	166	ASP	-1	-0.796	-0.889	50.834	-0.055	-0.055	0.000	0.000	0.000	0.000
107	B	167	LYS	1	0.981	0.969	53.410	0.039	0.039	0.000	0.000	0.000	0.000
108	B	168	LEU	0	0.004	0.003	49.956	0.001	0.001	0.000	0.000	0.000	0.000
109	B	169	HIS	0	0.044	0.010	47.906	0.001	0.001	0.000	0.000	0.000	0.000
110	B	170	GLU	-1	-0.917	-0.958	51.736	-0.046	-0.046	0.000	0.000	0.000	0.000
111	B	171	GLU	-1	-0.938	-0.976	54.910	-0.039	-0.039	0.000	0.000	0.000	0.000
112	B	172	ILE	0	-0.021	-0.019	49.543	0.002	0.002	0.000	0.000	0.000	0.000
113	B	173	GLN	0	-0.024	-0.003	52.373	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	174	ASN	0	0.030	-0.009	53.240	0.000	0.000	0.000	0.000	0.000	0.000
115	B	175	LEU	0	-0.024	-0.009	55.155	0.002	0.002	0.000	0.000	0.000	0.000
116	B	176	ILE	0	0.024	0.010	49.629	0.001	0.001	0.000	0.000	0.000	0.000
117	B	177	LYS	1	0.903	0.970	53.841	0.050	0.050	0.000	0.000	0.000	0.000
118	B	178	ILE	0	-0.020	-0.007	56.175	0.001	0.001	0.000	0.000	0.000	0.000
119	B	179	GLN	0	0.019	-0.013	55.228	0.002	0.002	0.000	0.000	0.000	0.000
120	B	180	ALA	0	0.000	-0.002	54.128	0.001	0.001	0.000	0.000	0.000	0.000
121	B	181	ILE	0	-0.002	0.003	55.503	0.001	0.001	0.000	0.000	0.000	0.000
122	B	182	ALA	0	0.002	-0.008	59.134	0.001	0.001	0.000	0.000	0.000	0.000
123	B	183	VAL	0	0.040	0.024	54.444	0.002	0.002	0.000	0.000	0.000	0.000
124	B	184	CYS	0	-0.014	0.021	56.947	0.001	0.001	0.000	0.000	0.000	0.000
125	B	185	MET	0	-0.067	-0.020	58.934	0.001	0.001	0.000	0.000	0.000	0.000
126	B	186	GLU	-1	-0.958	-0.983	58.852	-0.029	-0.029	0.000	0.000	0.000	0.000
127	B	187	ASN	0	-0.075	-0.047	56.980	0.002	0.002	0.000	0.000	0.000	0.000
128	B	188	GLY	0	-0.019	0.004	60.685	0.000	0.000	0.000	0.000	0.000	0.000
129	B	189	ASN	0	-0.004	0.007	57.950	0.002	0.002	0.000	0.000	0.000	0.000
130	B	190	PHE	0	-0.004	-0.026	61.717	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	191	LYS	1	0.888	0.945	63.035	0.035	0.035	0.000	0.000	0.000	0.000
132	B	192	GLU	-1	-0.807	-0.913	55.603	-0.040	-0.040	0.000	0.000	0.000	0.000
133	B	193	ALA	0	0.020	0.003	59.386	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	194	GLU	-1	-0.972	-0.989	61.009	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	195	GLU	-1	-0.911	-0.954	58.823	-0.040	-0.040	0.000	0.000	0.000	0.000
136	B	196	VAL	0	0.002	0.007	55.685	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	197	PHE	0	-0.007	-0.017	57.760	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	198	GLU	-1	-0.946	-0.971	59.980	-0.043	-0.043	0.000	0.000	0.000	0.000
139	B	199	ARG	1	0.824	0.881	53.874	0.047	0.047	0.000	0.000	0.000	0.000
140	B	200	ILE	0	-0.039	-0.009	54.213	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	201	PHE	0	-0.084	-0.071	56.488	0.000	0.000	0.000	0.000	0.000	0.000
142	B	202	GLY	0	0.058	0.043	59.667	0.001	0.001	0.000	0.000	0.000	0.000
143	B	203	ASP	-1	-0.868	-0.923	57.491	-0.050	-0.050	0.000	0.000	0.000	0.000
144	B	204	PRO	0	-0.023	-0.013	60.173	0.001	0.001	0.000	0.000	0.000	0.000
145	B	205	ASN	0	-0.014	-0.012	58.974	0.002	0.002	0.000	0.000	0.000	0.000
146	B	206	SER	0	-0.074	-0.036	57.900	0.000	0.000	0.000	0.000	0.000	0.000
147	B	207	HIS	0	-0.027	-0.008	59.494	0.003	0.003	0.000	0.000	0.000	0.000
148	B	208	MET	0	0.075	0.021	61.033	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	209	PRO	0	-0.007	0.004	63.044	0.001	0.001	0.000	0.000	0.000	0.000
150	B	210	PHE	0	0.002	-0.017	65.324	0.000	0.000	0.000	0.000	0.000	0.000
151	B	211	LYS	1	0.913	0.993	62.517	0.041	0.041	0.000	0.000	0.000	0.000
152	B	212	SER	0	0.042	0.001	65.464	0.000	0.000	0.000	0.000	0.000	0.000
153	B	213	LYS	1	0.904	0.957	68.647	0.026	0.026	0.000	0.000	0.000	0.000
154	B	214	LEU	0	0.011	0.019	61.619	0.001	0.001	0.000	0.000	0.000	0.000
155	B	215	LEU	0	0.064	0.042	65.172	0.001	0.001	0.000	0.000	0.000	0.000
156	B	216	MET	0	-0.024	-0.014	66.972	0.001	0.001	0.000	0.000	0.000	0.000
157	B	217	ILE	0	-0.016	-0.017	67.244	0.001	0.001	0.000	0.000	0.000	0.000
158	B	218	ILE	0	0.055	0.027	63.206	0.001	0.001	0.000	0.000	0.000	0.000
159	B	219	SER	0	-0.032	0.003	67.057	0.001	0.001	0.000	0.000	0.000	0.000
160	B	220	GLN	0	-0.106	-0.058	69.805	0.001	0.001	0.000	0.000	0.000	0.000
161	B	221	LYS	1	0.886	0.940	68.379	0.027	0.027	0.000	0.000	0.000	0.000
162	B	222	ASP	-1	-0.866	-0.929	69.439	-0.023	-0.023	0.000	0.000	0.000	0.000
163	B	223	THR	0	0.005	-0.016	64.341	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	224	PHE	0	-0.013	-0.011	65.782	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	225	HIS	0	0.057	0.060	68.108	0.000	0.000	0.000	0.000	0.000	0.000
166	B	226	SER	0	0.020	-0.012	67.841	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	227	PHE	0	-0.002	-0.017	63.239	0.000	0.000	0.000	0.000	0.000	0.000
168	B	228	PHE	0	0.040	0.009	61.828	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	229	GLN	0	-0.042	-0.012	63.145	0.000	0.000	0.000	0.000	0.000	0.000
170	B	230	HIS	0	-0.048	-0.008	64.204	0.001	0.001	0.000	0.000	0.000	0.000
171	B	231	PHE	0	-0.051	-0.022	60.837	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	232	SER	0	0.043	0.029	60.135	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	233	TYR	0	0.075	0.014	50.518	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	234	ASN	0	0.011	-0.006	55.110	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	235	HIS	0	0.029	0.031	55.800	0.000	0.000	0.000	0.000	0.000	0.000
176	B	236	MET	0	0.026	0.017	51.507	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	237	MET	0	-0.045	-0.026	48.622	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	238	GLU	-1	-0.941	-0.962	51.306	-0.034	-0.034	0.000	0.000	0.000	0.000
179	B	239	LYS	1	0.904	0.962	52.477	0.036	0.036	0.000	0.000	0.000	0.000
180	B	240	ILE	0	0.049	0.026	47.424	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	241	LYS	1	0.913	0.954	47.667	0.034	0.034	0.000	0.000	0.000	0.000
182	B	242	SER	0	-0.056	-0.012	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	243	TYR	0	0.090	0.033	42.629	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	244	VAL	0	-0.018	-0.015	42.787	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	245	ASN	0	-0.004	-0.017	43.116	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	246	TYR	0	0.012	0.020	42.605	0.000	0.000	0.000	0.000	0.000	0.000
187	B	247	VAL	0	0.044	0.026	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	248	LEU	0	-0.068	-0.035	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	249	SER	0	-0.033	-0.021	38.993	0.000	0.000	0.000	0.000	0.000	0.000
190	B	250	GLU	-1	-0.793	-0.849	37.434	-0.097	-0.097	0.000	0.000	0.000	0.000
191	B	251	LYS	1	0.910	0.944	33.438	0.112	0.112	0.000	0.000	0.000	0.000
192	B	252	SER	0	-0.089	-0.004	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	253	SER	0	-0.006	0.004	33.805	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	254	THR	0	-0.002	-0.023	30.028	-0.008	-0.008	0.000	0.000	0.000	0.000
195	B	255	PHE	0	-0.020	-0.013	22.046	0.012	0.012	0.000	0.000	0.000	0.000
196	B	256	LEU	0	0.070	0.037	24.444	0.010	0.010	0.000	0.000	0.000	0.000
197	B	257	MET	0	0.032	0.023	27.053	0.013	0.013	0.000	0.000	0.000	0.000
198	B	258	LYS	1	0.951	0.985	28.616	0.121	0.121	0.000	0.000	0.000	0.000
199	B	259	ALA	0	-0.016	-0.011	25.779	0.009	0.009	0.000	0.000	0.000	0.000
200	B	260	ALA	0	0.007	-0.002	27.850	0.011	0.011	0.000	0.000	0.000	0.000
201	B	261	ALA	0	0.000	-0.015	29.395	0.010	0.010	0.000	0.000	0.000	0.000
202	B	262	LYS	1	0.966	0.984	28.832	0.051	0.051	0.000	0.000	0.000	0.000
203	B	263	VAL	0	-0.062	-0.023	27.163	0.007	0.007	0.000	0.000	0.000	0.000
204	B	264	VAL	0	-0.048	-0.022	30.118	0.008	0.008	0.000	0.000	0.000	0.000
205	B	265	GLU	-1	-1.011	-0.978	33.541	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:61:SER)