FMO DATABASE

FMODB ID: N976Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2334143.57462
FMO2-HF: Nuclear repulsion	2254455.316603
FMO2-HF: Total energy	-79688.258017
FMO2-MP2: Total energy	-79924.133396

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.
-1.314	0.317	0.11	-0.845	-0.896	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 : 0.030 / q_NPA : 0.007

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	1.011	0.988	3.809	0.698	1.796	-0.015	-0.616	-0.467	0.003
4	B	37	SER	0	0.050	0.019	6.873	0.150	0.150	0.000	0.000	0.000	0.000
5	B	38	ALA	0	-0.001	0.026	3.053	-0.357	0.053	0.126	-0.221	-0.316	0.001
6	B	39	LYS	1	0.914	0.956	4.800	-0.711	-0.588	-0.001	-0.008	-0.113	0.000
7	B	40	LEU	0	0.026	0.012	5.718	-0.090	-0.090	0.000	0.000	0.000	0.000
8	B	41	GLY	0	0.067	0.037	8.459	-0.115	-0.115	0.000	0.000	0.000	0.000
9	B	42	GLN	0	0.013	0.011	6.649	0.036	0.036	0.000	0.000	0.000	0.000
10	B	43	VAL	0	-0.008	-0.002	8.961	-0.152	-0.152	0.000	0.000	0.000	0.000
11	B	44	ILE	0	0.069	0.017	11.549	-0.074	-0.074	0.000	0.000	0.000	0.000
12	B	45	HIS	0	0.027	0.019	11.598	-0.085	-0.085	0.000	0.000	0.000	0.000
13	B	46	HIS	0	-0.023	-0.025	11.650	0.003	0.003	0.000	0.000	0.000	0.000
14	B	47	CYS	0	-0.093	-0.013	14.774	-0.058	-0.058	0.000	0.000	0.000	0.000
15	B	48	PHE	0	0.024	-0.024	16.830	-0.034	-0.034	0.000	0.000	0.000	0.000
16	B	49	TYR	0	-0.087	-0.060	16.938	-0.024	-0.024	0.000	0.000	0.000	0.000
17	B	50	LYS	1	0.843	0.967	18.564	-0.162	-0.162	0.000	0.000	0.000	0.000
18	B	51	THR	0	-0.013	-0.004	20.313	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	52	GLY	0	0.072	0.009	22.756	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	53	LEU	0	-0.010	0.013	21.903	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	54	ILE	0	0.016	0.020	23.862	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	55	ILE	0	-0.027	-0.013	26.549	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	56	LEU	0	0.009	-0.027	27.124	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	57	GLU	-1	-0.949	-0.983	27.812	0.069	0.069	0.000	0.000	0.000	0.000
25	B	58	SER	0	-0.017	0.005	29.765	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	59	ARG	1	0.722	0.825	32.367	-0.079	-0.079	0.000	0.000	0.000	0.000
27	B	60	LEU	0	-0.053	-0.009	31.970	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	61	ASN	0	0.037	0.033	32.379	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	70	GLU	-1	-0.848	-0.934	27.457	0.064	0.064	0.000	0.000	0.000	0.000
30	B	71	SER	0	0.039	0.016	27.808	0.005	0.005	0.000	0.000	0.000	0.000
31	B	72	SER	0	-0.032	-0.017	25.485	0.004	0.004	0.000	0.000	0.000	0.000
32	B	73	LYS	1	0.830	0.936	22.781	-0.082	-0.082	0.000	0.000	0.000	0.000
33	B	74	ASN	0	0.043	0.009	22.626	0.003	0.003	0.000	0.000	0.000	0.000
34	B	75	ASN	0	0.026	0.009	17.752	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	76	LYS	1	0.970	0.986	18.398	-0.079	-0.079	0.000	0.000	0.000	0.000
36	B	77	TRP	0	-0.002	0.005	14.162	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	78	PHE	0	-0.022	-0.039	14.865	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	79	ASN	0	0.005	-0.003	18.419	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	80	LEU	0	0.000	0.005	20.903	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	81	GLU	-1	-0.944	-0.978	22.863	0.056	0.056	0.000	0.000	0.000	0.000
41	B	82	ILE	0	0.009	0.007	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	83	VAL	0	0.020	0.002	24.337	0.011	0.011	0.000	0.000	0.000	0.000
43	B	84	GLU	-1	-0.813	-0.885	20.658	0.167	0.167	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.013	-0.010	25.335	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	86	GLU	-1	-0.843	-0.930	25.194	0.108	0.108	0.000	0.000	0.000	0.000
46	B	87	LEU	0	0.027	0.023	26.014	0.009	0.009	0.000	0.000	0.000	0.000
47	B	88	TYR	0	-0.063	-0.068	21.501	0.004	0.004	0.000	0.000	0.000	0.000
48	B	89	ALA	0	0.034	0.023	21.675	0.015	0.015	0.000	0.000	0.000	0.000
49	B	90	GLU	-1	-0.809	-0.872	22.100	0.178	0.178	0.000	0.000	0.000	0.000
50	B	91	GLN	0	0.041	-0.009	24.380	0.015	0.015	0.000	0.000	0.000	0.000
51	B	92	PHE	0	-0.026	0.001	17.197	0.016	0.016	0.000	0.000	0.000	0.000
52	B	93	LYS	1	0.783	0.866	19.844	-0.155	-0.155	0.000	0.000	0.000	0.000
53	B	94	ILE	0	-0.006	0.001	21.154	0.011	0.011	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.030	-0.020	18.864	0.019	0.019	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.882	0.933	15.264	-0.399	-0.399	0.000	0.000	0.000	0.000
56	B	97	ASN	0	-0.053	-0.021	19.561	0.040	0.040	0.000	0.000	0.000	0.000
57	B	98	ILE	0	-0.027	0.006	21.607	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.769	-0.844	20.714	0.336	0.336	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.055	-0.025	17.031	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	101	SER	0	0.044	0.021	21.588	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	102	PRO	0	0.025	0.013	23.640	0.019	0.019	0.000	0.000	0.000	0.000
62	B	103	SER	0	0.003	-0.013	23.138	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	104	ARG	1	0.724	0.829	18.173	-0.310	-0.310	0.000	0.000	0.000	0.000
64	B	105	LYS	1	0.897	0.965	19.183	-0.199	-0.199	0.000	0.000	0.000	0.000
65	B	106	ILE	0	0.000	-0.007	17.830	0.002	0.002	0.000	0.000	0.000	0.000
66	B	107	PRO	0	0.028	0.029	20.284	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	108	PRO	0	0.025	0.018	22.435	0.015	0.015	0.000	0.000	0.000	0.000
68	B	109	MET	0	-0.009	-0.009	22.809	0.008	0.008	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	-0.004	-0.011	27.688	0.001	0.001	0.000	0.000	0.000	0.000
71	B	112	HIS	0	0.039	0.019	29.929	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	113	THR	0	0.007	-0.003	33.652	0.002	0.002	0.000	0.000	0.000	0.000
73	B	114	TYR	0	0.016	0.024	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.021	-0.035	39.120	0.000	0.000	0.000	0.000	0.000	0.000
75	B	116	ASP	-1	-0.821	-0.902	41.570	0.065	0.065	0.000	0.000	0.000	0.000
76	B	117	ILE	0	0.007	-0.010	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	118	SER	0	0.055	0.008	46.036	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	ASP	-1	-0.848	-0.858	47.506	0.044	0.044	0.000	0.000	0.000	0.000
79	B	120	LEU	0	-0.001	-0.008	50.026	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	121	SER	0	-0.046	-0.002	50.902	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	146	LYS	1	0.878	0.919	39.179	-0.072	-0.072	0.000	0.000	0.000	0.000
82	B	147	ILE	0	0.014	-0.019	42.892	0.001	0.001	0.000	0.000	0.000	0.000
83	B	148	VAL	0	-0.010	0.015	37.134	0.001	0.001	0.000	0.000	0.000	0.000
84	B	149	LEU	0	-0.076	-0.057	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	150	GLU	-1	-0.766	-0.893	35.286	0.072	0.072	0.000	0.000	0.000	0.000
86	B	151	ARG	1	0.917	0.978	33.186	-0.092	-0.092	0.000	0.000	0.000	0.000
87	B	152	TRP	0	-0.012	-0.030	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	153	ILE	0	0.028	0.016	27.708	0.005	0.005	0.000	0.000	0.000	0.000
89	B	154	VAL	0	-0.018	0.007	22.127	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	155	ASN	0	0.044	-0.006	23.262	0.020	0.020	0.000	0.000	0.000	0.000
91	B	156	LEU	0	0.010	0.020	17.053	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	157	ASP	-1	-0.932	-0.959	21.149	0.160	0.160	0.000	0.000	0.000	0.000
93	B	158	GLY	0	0.018	0.001	21.189	0.013	0.013	0.000	0.000	0.000	0.000
94	B	159	GLU	-1	-0.933	-0.948	22.108	0.120	0.120	0.000	0.000	0.000	0.000
95	B	160	ALA	0	0.025	0.008	23.962	0.001	0.001	0.000	0.000	0.000	0.000
96	B	161	LEU	0	-0.056	0.001	18.604	0.005	0.005	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.029	0.003	20.640	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	163	THR	0	0.057	0.002	18.551	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	164	PRO	0	-0.016	0.002	13.758	0.022	0.022	0.000	0.000	0.000	0.000
100	B	165	LEU	0	-0.014	-0.003	15.457	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	166	GLU	-1	-0.844	-0.911	13.130	-0.171	-0.171	0.000	0.000	0.000	0.000
102	B	167	LEU	0	-0.029	-0.046	8.683	0.050	0.050	0.000	0.000	0.000	0.000
103	B	168	ALA	0	0.029	0.013	13.128	0.031	0.031	0.000	0.000	0.000	0.000
104	B	169	VAL	0	-0.011	-0.003	16.273	0.018	0.018	0.000	0.000	0.000	0.000
105	B	170	LEU	0	0.052	0.027	13.713	0.008	0.008	0.000	0.000	0.000	0.000
106	B	171	TYR	0	0.030	0.023	14.426	0.024	0.024	0.000	0.000	0.000	0.000
107	B	172	LYS	1	0.962	0.987	16.871	0.008	0.008	0.000	0.000	0.000	0.000
108	B	173	LYS	1	0.945	0.962	20.164	-0.069	-0.069	0.000	0.000	0.000	0.000
109	B	174	LEU	0	0.023	0.007	16.079	0.003	0.003	0.000	0.000	0.000	0.000
110	B	175	VAL	0	-0.035	-0.009	19.205	0.001	0.001	0.000	0.000	0.000	0.000
111	B	176	VAL	0	-0.010	-0.005	21.409	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	177	LEU	0	0.011	0.023	21.936	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.039	0.001	18.856	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	179	ARG	1	0.909	0.981	24.208	-0.053	-0.053	0.000	0.000	0.000	0.000
115	B	180	SER	0	-0.004	0.001	27.038	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	181	LEU	0	-0.033	-0.033	25.792	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	182	TYR	0	0.006	0.006	27.609	0.000	0.000	0.000	0.000	0.000	0.000
118	B	183	THR	0	-0.023	-0.026	29.273	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	184	TYR	0	0.010	0.000	31.687	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	185	THR	0	0.032	0.013	30.890	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	186	HIS	1	0.864	0.931	32.092	-0.064	-0.064	0.000	0.000	0.000	0.000
122	B	187	LEU	0	0.015	0.032	36.251	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	188	MET	0	-0.020	-0.007	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	189	PRO	0	0.024	0.013	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	190	LEU	0	0.024	0.007	37.248	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	191	TRP	0	0.044	0.036	35.935	0.001	0.001	0.000	0.000	0.000	0.000
127	B	192	LYS	1	0.973	0.984	39.200	-0.044	-0.044	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.048	-0.021	42.177	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	194	LYS	1	0.963	0.976	37.637	-0.063	-0.063	0.000	0.000	0.000	0.000
130	B	195	SER	0	0.005	-0.006	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	196	LYS	1	0.800	0.924	43.651	-0.041	-0.041	0.000	0.000	0.000	0.000
132	B	197	ILE	0	-0.003	-0.007	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	198	HIS	0	0.032	0.032	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	199	LYS	1	0.920	0.963	45.310	-0.031	-0.031	0.000	0.000	0.000	0.000
135	B	200	LEU	0	-0.052	-0.021	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	201	ARG	1	0.928	0.950	44.180	-0.038	-0.038	0.000	0.000	0.000	0.000
137	B	202	ALA	0	-0.012	-0.005	48.687	0.000	0.000	0.000	0.000	0.000	0.000
138	B	203	HIS	0	-0.018	-0.001	52.187	0.000	0.000	0.000	0.000	0.000	0.000
139	B	204	GLY	0	0.085	0.038	52.077	0.001	0.001	0.000	0.000	0.000	0.000
140	B	205	THR	0	0.001	0.015	53.045	0.000	0.000	0.000	0.000	0.000	0.000
141	B	206	SER	0	-0.033	-0.076	47.912	0.000	0.000	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.055	0.011	44.753	0.000	0.000	0.000	0.000	0.000	0.000
143	B	208	LYS	1	0.881	0.927	41.264	-0.050	-0.050	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.005	0.020	37.442	0.000	0.000	0.000	0.000	0.000	0.000
145	B	210	GLY	0	-0.036	-0.017	35.677	0.000	0.000	0.000	0.000	0.000	0.000
146	B	211	CYS	0	-0.037	0.004	29.672	0.001	0.001	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.003	0.015	31.120	0.006	0.006	0.000	0.000	0.000	0.000
148	B	213	LEU	0	0.002	-0.012	24.220	0.001	0.001	0.000	0.000	0.000	0.000
149	B	214	SER	0	0.019	-0.001	28.108	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	215	THR	0	0.023	-0.002	25.894	0.013	0.013	0.000	0.000	0.000	0.000
151	B	216	ASP	-1	-0.913	-0.918	27.694	0.140	0.140	0.000	0.000	0.000	0.000
152	B	217	ASP	-1	-0.890	-0.965	31.300	0.108	0.108	0.000	0.000	0.000	0.000
153	B	218	VAL	0	-0.079	-0.052	33.681	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	219	LEU	0	0.024	0.012	32.779	0.002	0.002	0.000	0.000	0.000	0.000
155	B	220	SER	0	-0.056	-0.006	35.825	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	221	ASN	0	0.012	-0.003	38.917	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	222	ASP	-1	-0.916	-0.955	40.718	0.065	0.065	0.000	0.000	0.000	0.000
158	B	223	PHE	0	-0.035	-0.039	37.092	0.000	0.000	0.000	0.000	0.000	0.000
159	B	224	LEU	0	-0.054	0.005	42.795	0.000	0.000	0.000	0.000	0.000	0.000
160	B	225	PRO	0	0.066	0.043	40.899	0.002	0.002	0.000	0.000	0.000	0.000
161	B	226	ILE	0	0.040	-0.002	38.401	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	227	SER	0	-0.019	-0.006	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	228	ALA	0	0.074	0.037	43.610	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	229	PRO	0	-0.065	-0.046	45.724	0.002	0.002	0.000	0.000	0.000	0.000
165	B	230	ILE	0	0.049	0.021	48.019	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	231	SER	0	0.013	0.011	50.670	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	232	SER	0	-0.007	-0.014	53.397	0.001	0.001	0.000	0.000	0.000	0.000
168	B	233	SER	0	0.011	0.013	54.731	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.045	-0.014	48.915	0.000	0.000	0.000	0.000	0.000	0.000
170	B	235	GLY	0	0.076	0.030	52.693	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.056	-0.022	47.456	0.001	0.001	0.000	0.000	0.000	0.000
172	B	237	SER	0	0.019	0.011	47.249	0.000	0.000	0.000	0.000	0.000	0.000
173	B	238	ILE	0	0.057	0.031	39.941	0.000	0.000	0.000	0.000	0.000	0.000
174	B	239	ALA	0	-0.020	-0.010	40.531	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	240	THR	0	-0.009	-0.024	35.757	0.005	0.005	0.000	0.000	0.000	0.000
176	B	241	PHE	0	-0.008	0.022	31.902	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	242	SER	0	0.017	0.001	30.821	0.005	0.005	0.000	0.000	0.000	0.000
178	B	243	PHE	0	-0.017	-0.003	27.479	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	244	SER	0	-0.011	-0.005	27.530	0.004	0.004	0.000	0.000	0.000	0.000
180	B	245	PRO	0	-0.002	0.008	25.103	0.006	0.006	0.000	0.000	0.000	0.000
181	B	246	VAL	0	-0.039	-0.027	19.978	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	247	GLY	0	0.020	0.023	20.928	0.016	0.016	0.000	0.000	0.000	0.000
183	B	248	THR	0	-0.023	-0.014	15.134	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	249	PRO	0	-0.065	-0.031	13.826	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	250	ALA	0	0.013	-0.023	14.495	0.023	0.023	0.000	0.000	0.000	0.000
186	B	251	GLY	0	0.070	0.031	16.592	0.018	0.018	0.000	0.000	0.000	0.000
187	B	252	ASP	-1	-0.858	-0.945	20.060	0.128	0.128	0.000	0.000	0.000	0.000
188	B	253	PHE	0	-0.016	-0.007	19.026	0.005	0.005	0.000	0.000	0.000	0.000
189	B	254	ARG	1	0.980	0.980	21.134	-0.139	-0.139	0.000	0.000	0.000	0.000
190	B	255	ILE	0	0.035	0.024	23.618	0.009	0.009	0.000	0.000	0.000	0.000
191	B	256	SER	0	-0.023	-0.018	26.735	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.008	0.008	30.457	0.005	0.005	0.000	0.000	0.000	0.000
193	B	258	GLN	0	0.020	0.013	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	259	TYR	0	0.057	0.026	36.666	0.000	0.000	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.839	0.939	38.837	-0.061	-0.061	0.000	0.000	0.000	0.000
196	B	261	LYS	1	0.913	0.952	42.542	-0.047	-0.047	0.000	0.000	0.000	0.000
197	B	262	ASN	0	-0.036	-0.007	44.511	0.000	0.000	0.000	0.000	0.000	0.000
198	B	263	CYS	0	0.011	-0.021	44.611	0.003	0.003	0.000	0.000	0.000	0.000
199	B	264	HIS	0	0.114	0.054	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	265	PHE	0	-0.037	0.000	48.979	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	266	GLU	-1	-0.897	-0.980	50.258	0.033	0.033	0.000	0.000	0.000	0.000
202	B	267	VAL	0	-0.027	0.011	52.879	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	268	HIS	0	0.003	0.009	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)