FMO DATABASE

FMODB ID: JLRK9

Calculation Name: 4YK8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YK8

Chain ID: B

ChEMBL ID:

UniProt ID: O36019

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333698.2846
FMO2-HF: Nuclear repulsion	2254008.362763
FMO2-HF: Total energy	-79689.921837
FMO2-MP2: Total energy	-79925.647824

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:34:GLY)

Summations of interaction energy for fragment #1(B:34:GLY)

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.
-1.426	0.094999999999999	0.111	-0.838	-0.794	0.004

Interaction energy analysis for fragmet #1(B:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

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	36	ARG	1	0.930	0.952	3.809	0.661	1.785	-0.015	-0.625	-0.484	0.003
4	B	37	SER	0	0.049	0.022	6.872	0.125	0.125	0.000	0.000	0.000	0.000
5	B	38	ALA	0	0.007	0.024	3.044	-0.351	0.046	0.126	-0.213	-0.310	0.001
6	B	39	LYS	1	0.886	0.927	4.818	-0.664	-0.664	0.000	0.000	0.000	0.000
7	B	40	LEU	0	0.002	0.001	5.718	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	41	GLY	0	0.062	0.035	8.454	-0.114	-0.114	0.000	0.000	0.000	0.000
9	B	42	GLN	0	0.026	0.021	6.850	-0.064	-0.064	0.000	0.000	0.000	0.000
10	B	43	VAL	0	0.006	0.003	8.961	-0.149	-0.149	0.000	0.000	0.000	0.000
11	B	44	ILE	0	0.052	0.018	11.549	-0.073	-0.073	0.000	0.000	0.000	0.000
12	B	45	HIS	0	0.060	0.055	11.597	-0.075	-0.075	0.000	0.000	0.000	0.000
13	B	46	HIS	0	-0.015	-0.010	11.654	0.009	0.009	0.000	0.000	0.000	0.000
14	B	47	CYS	0	-0.071	-0.012	14.775	-0.059	-0.059	0.000	0.000	0.000	0.000
15	B	48	PHE	0	0.015	-0.021	16.831	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	49	TYR	0	-0.060	-0.044	16.914	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	50	LYS	1	0.826	0.925	18.560	-0.154	-0.154	0.000	0.000	0.000	0.000
18	B	51	THR	0	-0.006	-0.005	20.314	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	52	GLY	0	0.047	0.017	22.765	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	53	LEU	0	-0.019	0.012	21.959	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	54	ILE	0	0.008	0.007	23.825	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	55	ILE	0	-0.003	-0.004	26.549	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	56	LEU	0	0.008	-0.012	27.092	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	57	GLU	-1	-0.859	-0.922	27.736	0.067	0.067	0.000	0.000	0.000	0.000
25	B	58	SER	0	-0.066	-0.039	29.765	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	59	ARG	1	0.726	0.833	32.367	-0.076	-0.076	0.000	0.000	0.000	0.000
27	B	60	LEU	0	-0.050	-0.006	31.779	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	61	ASN	0	0.030	0.027	32.323	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	70	GLU	-1	-0.849	-0.936	27.389	0.062	0.062	0.000	0.000	0.000	0.000
30	B	71	SER	0	0.042	0.020	27.808	0.005	0.005	0.000	0.000	0.000	0.000
31	B	72	SER	0	-0.014	-0.009	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	73	LYS	1	0.811	0.926	22.766	-0.080	-0.080	0.000	0.000	0.000	0.000
33	B	74	ASN	0	-0.016	-0.028	22.624	0.002	0.002	0.000	0.000	0.000	0.000
34	B	75	ASN	0	0.010	-0.003	17.866	0.000	0.000	0.000	0.000	0.000	0.000
35	B	76	LYS	1	0.888	0.931	18.554	-0.062	-0.062	0.000	0.000	0.000	0.000
36	B	77	TRP	0	0.006	0.008	14.798	0.003	0.003	0.000	0.000	0.000	0.000
37	B	78	PHE	0	-0.006	-0.022	14.739	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	79	ASN	0	0.021	0.020	18.419	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	80	LEU	0	0.019	0.020	20.903	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	81	GLU	-1	-0.807	-0.890	22.863	0.058	0.058	0.000	0.000	0.000	0.000
41	B	82	ILE	0	-0.002	0.006	23.902	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	83	VAL	0	0.020	0.010	24.337	0.011	0.011	0.000	0.000	0.000	0.000
43	B	84	GLU	-1	-0.800	-0.874	20.602	0.165	0.165	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.006	-0.010	25.335	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	86	GLU	-1	-0.841	-0.928	25.193	0.106	0.106	0.000	0.000	0.000	0.000
46	B	87	LEU	0	0.028	0.020	26.015	0.009	0.009	0.000	0.000	0.000	0.000
47	B	88	TYR	0	-0.043	-0.040	21.466	0.003	0.003	0.000	0.000	0.000	0.000
48	B	89	ALA	0	0.022	0.018	21.625	0.014	0.014	0.000	0.000	0.000	0.000
49	B	90	GLU	-1	-0.807	-0.874	22.101	0.175	0.175	0.000	0.000	0.000	0.000
50	B	91	GLN	0	0.036	-0.004	24.381	0.012	0.012	0.000	0.000	0.000	0.000
51	B	92	PHE	0	-0.023	-0.010	17.089	0.017	0.017	0.000	0.000	0.000	0.000
52	B	93	LYS	1	0.795	0.872	19.793	-0.154	-0.154	0.000	0.000	0.000	0.000
53	B	94	ILE	0	-0.002	0.003	21.155	0.010	0.010	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.021	-0.024	18.748	0.018	0.018	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.831	0.900	14.865	-0.415	-0.415	0.000	0.000	0.000	0.000
56	B	97	ASN	0	-0.044	-0.013	19.531	0.039	0.039	0.000	0.000	0.000	0.000
57	B	98	ILE	0	-0.039	-0.006	21.579	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.764	-0.847	20.744	0.329	0.329	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.053	-0.028	16.859	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	101	SER	0	0.040	0.021	21.589	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	102	PRO	0	0.039	0.014	23.641	0.019	0.019	0.000	0.000	0.000	0.000
62	B	103	SER	0	-0.006	-0.012	23.098	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	104	ARG	1	0.713	0.829	18.195	-0.306	-0.306	0.000	0.000	0.000	0.000
64	B	105	LYS	1	0.912	0.972	19.184	-0.195	-0.195	0.000	0.000	0.000	0.000
65	B	106	ILE	0	0.014	-0.006	17.755	0.001	0.001	0.000	0.000	0.000	0.000
66	B	107	PRO	0	0.041	0.026	20.285	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	108	PRO	0	-0.003	0.016	22.436	0.014	0.014	0.000	0.000	0.000	0.000
68	B	109	MET	0	-0.017	-0.019	22.786	0.007	0.007	0.000	0.000	0.000	0.000
69	B	110	VAL	0	-0.014	-0.004	24.886	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	111	LEU	0	-0.027	-0.023	27.959	0.001	0.001	0.000	0.000	0.000	0.000
71	B	112	HIS	0	0.001	0.012	29.929	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	113	THR	0	-0.014	-0.016	33.653	0.002	0.002	0.000	0.000	0.000	0.000
73	B	114	TYR	0	0.037	0.028	35.643	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.011	-0.032	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	116	ASP	-1	-0.827	-0.892	41.435	0.064	0.064	0.000	0.000	0.000	0.000
76	B	117	ILE	0	0.020	-0.002	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	118	SER	0	0.054	0.002	46.039	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	ASP	-1	-0.823	-0.860	47.204	0.044	0.044	0.000	0.000	0.000	0.000
79	B	120	LEU	0	0.054	0.030	50.026	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	121	SER	0	-0.087	-0.030	50.887	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	146	LYS	1	0.868	0.898	39.159	-0.070	-0.070	0.000	0.000	0.000	0.000
82	B	147	ILE	0	0.002	-0.012	42.892	0.001	0.001	0.000	0.000	0.000	0.000
83	B	148	VAL	0	-0.009	0.007	36.926	0.001	0.001	0.000	0.000	0.000	0.000
84	B	149	LEU	0	-0.054	-0.043	39.231	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	150	GLU	-1	-0.782	-0.889	35.083	0.073	0.073	0.000	0.000	0.000	0.000
86	B	151	ARG	1	0.836	0.924	33.405	-0.091	-0.091	0.000	0.000	0.000	0.000
87	B	152	TRP	0	-0.010	-0.040	29.257	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	153	ILE	0	0.027	0.019	27.816	0.005	0.005	0.000	0.000	0.000	0.000
89	B	154	VAL	0	-0.015	0.007	22.167	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	155	ASN	0	0.052	0.001	23.271	0.020	0.020	0.000	0.000	0.000	0.000
91	B	156	LEU	0	-0.027	0.010	16.854	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	157	ASP	-1	-0.859	-0.911	21.150	0.156	0.156	0.000	0.000	0.000	0.000
93	B	158	GLY	0	0.014	0.001	21.187	0.012	0.012	0.000	0.000	0.000	0.000
94	B	159	GLU	-1	-0.917	-0.948	22.108	0.120	0.120	0.000	0.000	0.000	0.000
95	B	160	ALA	0	0.036	0.019	23.962	0.002	0.002	0.000	0.000	0.000	0.000
96	B	161	LEU	0	-0.074	-0.016	18.600	0.004	0.004	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.024	-0.001	20.738	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	163	THR	0	0.069	0.013	18.582	-0.016	-0.016	0.000	0.000	0.000	0.000
99	B	164	PRO	0	-0.007	0.003	13.782	0.022	0.022	0.000	0.000	0.000	0.000
100	B	165	LEU	0	-0.020	-0.008	15.525	-0.037	-0.037	0.000	0.000	0.000	0.000
101	B	166	GLU	-1	-0.796	-0.896	12.883	-0.181	-0.181	0.000	0.000	0.000	0.000
102	B	167	LEU	0	-0.018	-0.032	8.554	0.046	0.046	0.000	0.000	0.000	0.000
103	B	168	ALA	0	0.027	0.012	13.127	0.030	0.030	0.000	0.000	0.000	0.000
104	B	169	VAL	0	0.006	0.005	16.272	0.018	0.018	0.000	0.000	0.000	0.000
105	B	170	LEU	0	0.033	0.020	13.596	0.009	0.009	0.000	0.000	0.000	0.000
106	B	171	TYR	0	0.025	0.000	14.545	0.023	0.023	0.000	0.000	0.000	0.000
107	B	172	LYS	1	0.964	0.988	16.871	0.009	0.009	0.000	0.000	0.000	0.000
108	B	173	LYS	1	0.956	0.971	20.166	-0.069	-0.069	0.000	0.000	0.000	0.000
109	B	174	LEU	0	0.020	0.003	16.040	0.003	0.003	0.000	0.000	0.000	0.000
110	B	175	VAL	0	-0.042	-0.014	19.153	0.001	0.001	0.000	0.000	0.000	0.000
111	B	176	VAL	0	-0.010	-0.006	21.409	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	177	LEU	0	0.017	0.031	22.184	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.045	0.005	18.731	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	179	ARG	1	0.886	0.957	24.208	-0.053	-0.053	0.000	0.000	0.000	0.000
115	B	180	SER	0	-0.019	0.005	27.038	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	181	LEU	0	-0.009	-0.025	25.872	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	182	TYR	0	0.025	0.021	27.567	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	183	THR	0	-0.036	-0.038	29.273	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	184	TYR	0	0.037	0.015	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	185	THR	0	0.027	0.013	30.727	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	186	HIS	1	0.875	0.934	31.629	-0.063	-0.063	0.000	0.000	0.000	0.000
122	B	187	LEU	0	0.011	0.028	36.251	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	188	MET	0	-0.021	0.007	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	189	PRO	0	0.044	0.013	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	190	LEU	0	0.037	0.014	37.424	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	191	TRP	0	0.048	0.038	36.148	0.001	0.001	0.000	0.000	0.000	0.000
127	B	192	LYS	1	0.930	0.954	39.200	-0.044	-0.044	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.034	-0.020	42.310	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	194	LYS	1	0.954	0.971	37.618	-0.061	-0.061	0.000	0.000	0.000	0.000
130	B	195	SER	0	0.006	-0.005	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	196	LYS	1	0.805	0.928	43.651	-0.040	-0.040	0.000	0.000	0.000	0.000
132	B	197	ILE	0	0.002	-0.001	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	198	HIS	0	0.032	0.028	39.862	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	199	LYS	1	0.917	0.958	45.310	-0.031	-0.031	0.000	0.000	0.000	0.000
135	B	200	LEU	0	-0.056	-0.016	48.659	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	201	ARG	1	0.924	0.947	44.300	-0.037	-0.037	0.000	0.000	0.000	0.000
137	B	202	ALA	0	-0.014	-0.006	48.688	0.000	0.000	0.000	0.000	0.000	0.000
138	B	203	HIS	0	-0.022	-0.002	52.188	0.000	0.000	0.000	0.000	0.000	0.000
139	B	204	GLY	0	0.082	0.035	52.077	0.001	0.001	0.000	0.000	0.000	0.000
140	B	205	THR	0	-0.015	0.008	53.104	0.000	0.000	0.000	0.000	0.000	0.000
141	B	206	SER	0	-0.072	-0.059	48.263	0.000	0.000	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.022	0.014	44.995	0.000	0.000	0.000	0.000	0.000	0.000
143	B	208	LYS	1	0.849	0.899	41.178	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.006	0.022	37.214	0.000	0.000	0.000	0.000	0.000	0.000
145	B	210	GLY	0	-0.007	0.006	35.682	0.000	0.000	0.000	0.000	0.000	0.000
146	B	211	CYS	0	-0.031	-0.009	29.648	0.001	0.001	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.019	0.022	31.121	0.005	0.005	0.000	0.000	0.000	0.000
148	B	213	LEU	0	0.000	-0.010	24.225	0.001	0.001	0.000	0.000	0.000	0.000
149	B	214	SER	0	0.038	0.011	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	215	THR	0	0.017	0.001	26.073	0.013	0.013	0.000	0.000	0.000	0.000
151	B	216	ASP	-1	-0.923	-0.935	27.695	0.138	0.138	0.000	0.000	0.000	0.000
152	B	217	ASP	-1	-0.835	-0.928	31.300	0.101	0.101	0.000	0.000	0.000	0.000
153	B	218	VAL	0	-0.048	-0.045	33.682	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	219	LEU	0	0.023	0.013	32.541	0.002	0.002	0.000	0.000	0.000	0.000
155	B	220	SER	0	-0.009	0.014	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	221	ASN	0	-0.035	-0.015	38.923	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	222	ASP	-1	-0.935	-0.966	40.718	0.064	0.064	0.000	0.000	0.000	0.000
158	B	223	PHE	0	-0.029	-0.035	37.171	0.000	0.000	0.000	0.000	0.000	0.000
159	B	224	LEU	0	-0.026	-0.016	42.796	0.000	0.000	0.000	0.000	0.000	0.000
160	B	225	PRO	0	0.063	0.055	40.897	0.003	0.003	0.000	0.000	0.000	0.000
161	B	226	ILE	0	0.033	0.007	38.198	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	227	SER	0	-0.008	-0.002	40.834	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	228	ALA	0	0.039	0.020	43.610	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	229	PRO	0	-0.063	-0.024	45.725	0.002	0.002	0.000	0.000	0.000	0.000
165	B	230	ILE	0	0.059	0.021	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	231	SER	0	-0.005	0.003	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	232	SER	0	0.005	-0.005	53.379	0.001	0.001	0.000	0.000	0.000	0.000
168	B	233	SER	0	0.010	0.012	54.731	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.048	-0.014	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	235	GLY	0	0.076	0.029	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.052	-0.021	47.184	0.001	0.001	0.000	0.000	0.000	0.000
172	B	237	SER	0	0.053	0.035	47.249	0.000	0.000	0.000	0.000	0.000	0.000
173	B	238	ILE	0	0.043	0.025	40.012	0.000	0.000	0.000	0.000	0.000	0.000
174	B	239	ALA	0	0.003	-0.010	40.470	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	240	THR	0	-0.038	-0.033	35.786	0.004	0.004	0.000	0.000	0.000	0.000
176	B	241	PHE	0	0.002	0.025	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	242	SER	0	0.031	0.007	30.826	0.005	0.005	0.000	0.000	0.000	0.000
178	B	243	PHE	0	-0.030	-0.006	27.461	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	244	SER	0	0.031	0.011	27.027	0.001	0.001	0.000	0.000	0.000	0.000
180	B	245	PRO	0	-0.028	0.004	25.103	0.005	0.005	0.000	0.000	0.000	0.000
181	B	246	VAL	0	-0.068	-0.035	19.522	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	247	GLY	0	0.061	0.036	20.928	0.016	0.016	0.000	0.000	0.000	0.000
183	B	248	THR	0	-0.016	-0.019	15.479	0.002	0.002	0.000	0.000	0.000	0.000
184	B	249	PRO	0	-0.066	-0.024	13.864	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	250	ALA	0	0.020	-0.019	14.493	0.023	0.023	0.000	0.000	0.000	0.000
186	B	251	GLY	0	0.071	0.036	16.592	0.016	0.016	0.000	0.000	0.000	0.000
187	B	252	ASP	-1	-0.863	-0.937	20.060	0.116	0.116	0.000	0.000	0.000	0.000
188	B	253	PHE	0	0.012	0.008	18.945	0.005	0.005	0.000	0.000	0.000	0.000
189	B	254	ARG	1	0.849	0.890	21.134	-0.147	-0.147	0.000	0.000	0.000	0.000
190	B	255	ILE	0	0.025	0.014	23.649	0.009	0.009	0.000	0.000	0.000	0.000
191	B	256	SER	0	0.000	-0.003	26.735	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.025	0.000	30.457	0.005	0.005	0.000	0.000	0.000	0.000
193	B	258	GLN	0	0.011	0.000	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	259	TYR	0	0.034	0.019	36.666	0.000	0.000	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.846	0.920	38.837	-0.061	-0.061	0.000	0.000	0.000	0.000
196	B	261	LYS	1	0.859	0.928	42.543	-0.047	-0.047	0.000	0.000	0.000	0.000
197	B	262	ASN	0	-0.027	-0.007	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	263	CYS	0	0.021	-0.010	44.617	0.003	0.003	0.000	0.000	0.000	0.000
199	B	264	HIS	0	0.092	0.044	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	265	PHE	0	-0.025	-0.004	48.976	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	266	GLU	-1	-0.883	-0.970	50.259	0.032	0.032	0.000	0.000	0.000	0.000
202	B	267	VAL	0	-0.019	0.008	52.880	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	268	HIS	0	-0.003	0.013	51.713	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:34:GLY)