FMO DATABASE

FMODB ID: 394GL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2332391.938498
FMO2-HF: Nuclear repulsion	2252700.45022
FMO2-HF: Total energy	-79691.488279
FMO2-MP2: Total energy	-79926.998943

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.
-3.496	-1.31	0.303	-1.302	-1.187	0.008

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 : 0.038 / q_NPA : 0.010

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	0.860	0.895	3.857	1.989	3.129	-0.015	-0.661	-0.464	0.002
4	B	37	SER	0	0.078	0.029	7.227	0.273	0.273	0.000	0.000	0.000	0.000
5	B	38	ALA	0	0.035	0.039	3.249	-1.083	-0.131	0.319	-0.634	-0.637	0.006
6	B	39	LYS	1	0.884	0.931	5.261	-2.115	-2.021	-0.001	-0.007	-0.086	0.000
7	B	40	LEU	0	0.021	0.016	6.708	-0.442	-0.442	0.000	0.000	0.000	0.000
8	B	41	GLY	0	0.053	0.031	8.821	-0.232	-0.232	0.000	0.000	0.000	0.000
9	B	42	GLN	0	0.018	0.009	7.581	-0.159	-0.159	0.000	0.000	0.000	0.000
10	B	43	VAL	0	-0.009	-0.016	9.641	-0.276	-0.276	0.000	0.000	0.000	0.000
11	B	44	ILE	0	0.042	0.014	12.304	-0.146	-0.146	0.000	0.000	0.000	0.000
12	B	45	HIS	0	0.048	0.041	12.243	-0.154	-0.154	0.000	0.000	0.000	0.000
13	B	46	HIS	0	-0.028	-0.011	12.406	0.005	0.005	0.000	0.000	0.000	0.000
14	B	47	CYS	0	-0.044	-0.005	15.504	-0.081	-0.081	0.000	0.000	0.000	0.000
15	B	48	PHE	0	0.025	0.015	17.480	-0.052	-0.052	0.000	0.000	0.000	0.000
16	B	49	TYR	0	-0.061	-0.045	17.645	-0.035	-0.035	0.000	0.000	0.000	0.000
17	B	50	LYS	1	0.823	0.915	19.488	-0.287	-0.287	0.000	0.000	0.000	0.000
18	B	51	THR	0	-0.012	-0.018	21.421	-0.035	-0.035	0.000	0.000	0.000	0.000
19	B	52	GLY	0	0.038	0.017	23.318	-0.022	-0.022	0.000	0.000	0.000	0.000
20	B	53	LEU	0	-0.022	0.006	22.874	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	54	ILE	0	-0.011	-0.009	24.601	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	55	ILE	0	0.002	0.006	27.448	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	56	LEU	0	0.024	0.004	27.724	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	57	GLU	-1	-0.785	-0.885	28.872	0.113	0.113	0.000	0.000	0.000	0.000
25	B	58	SER	0	-0.041	-0.021	30.928	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	59	ARG	1	0.719	0.832	33.327	-0.113	-0.113	0.000	0.000	0.000	0.000
27	B	60	LEU	0	-0.014	0.016	31.837	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	61	ASN	0	-0.003	-0.002	32.784	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	70	GLU	-1	-0.825	-0.925	27.620	0.105	0.105	0.000	0.000	0.000	0.000
30	B	71	SER	0	0.018	0.009	27.600	0.009	0.009	0.000	0.000	0.000	0.000
31	B	72	SER	0	-0.018	-0.004	25.006	0.001	0.001	0.000	0.000	0.000	0.000
32	B	73	LYS	1	0.776	0.896	23.279	-0.126	-0.126	0.000	0.000	0.000	0.000
33	B	74	ASN	0	-0.022	-0.029	23.164	0.006	0.006	0.000	0.000	0.000	0.000
34	B	75	ASN	0	0.029	0.002	18.844	0.022	0.022	0.000	0.000	0.000	0.000
35	B	76	LYS	1	0.846	0.903	18.979	-0.167	-0.167	0.000	0.000	0.000	0.000
36	B	77	TRP	0	0.021	0.019	15.712	0.024	0.024	0.000	0.000	0.000	0.000
37	B	78	PHE	0	0.012	-0.014	15.626	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	79	ASN	0	0.020	0.028	19.154	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	80	LEU	0	0.013	0.013	21.591	-0.024	-0.024	0.000	0.000	0.000	0.000
40	B	81	GLU	-1	-0.794	-0.869	23.150	0.166	0.166	0.000	0.000	0.000	0.000
41	B	82	ILE	0	-0.005	0.009	24.351	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	83	VAL	0	0.022	0.018	24.993	0.015	0.015	0.000	0.000	0.000	0.000
43	B	84	GLU	-1	-0.772	-0.865	21.316	0.254	0.254	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.005	-0.010	26.088	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	86	GLU	-1	-0.804	-0.908	24.789	0.145	0.145	0.000	0.000	0.000	0.000
46	B	87	LEU	0	-0.001	0.004	25.845	0.007	0.007	0.000	0.000	0.000	0.000
47	B	88	TYR	0	-0.053	-0.039	22.060	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	89	ALA	0	0.026	0.016	21.461	0.011	0.011	0.000	0.000	0.000	0.000
49	B	90	GLU	-1	-0.781	-0.869	22.012	0.172	0.172	0.000	0.000	0.000	0.000
50	B	91	GLN	0	0.025	0.004	24.348	0.003	0.003	0.000	0.000	0.000	0.000
51	B	92	PHE	0	0.012	-0.001	17.129	0.013	0.013	0.000	0.000	0.000	0.000
52	B	93	LYS	1	0.794	0.878	19.670	-0.144	-0.144	0.000	0.000	0.000	0.000
53	B	94	ILE	0	0.007	-0.003	20.930	0.005	0.005	0.000	0.000	0.000	0.000
54	B	95	TRP	0	-0.030	-0.031	18.779	0.014	0.014	0.000	0.000	0.000	0.000
55	B	96	LYS	1	0.869	0.919	14.362	-0.438	-0.438	0.000	0.000	0.000	0.000
56	B	97	ASN	0	-0.077	-0.033	18.953	0.013	0.013	0.000	0.000	0.000	0.000
57	B	98	ILE	0	-0.039	-0.003	21.186	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.776	-0.863	20.292	0.214	0.214	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.042	-0.016	16.364	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	101	SER	0	0.045	0.023	20.918	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	102	PRO	0	0.010	0.005	22.860	0.012	0.012	0.000	0.000	0.000	0.000
62	B	103	SER	0	0.022	0.004	22.406	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	104	ARG	1	0.722	0.836	17.425	-0.185	-0.185	0.000	0.000	0.000	0.000
64	B	105	LYS	1	0.857	0.934	18.624	-0.196	-0.196	0.000	0.000	0.000	0.000
65	B	106	ILE	0	0.020	0.005	17.677	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	107	PRO	0	0.061	0.035	19.871	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	108	PRO	0	-0.015	0.002	22.366	0.024	0.024	0.000	0.000	0.000	0.000
68	B	109	MET	0	-0.022	0.005	22.967	0.005	0.005	0.000	0.000	0.000	0.000
69	B	110	VAL	0	-0.008	-0.003	25.063	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	111	LEU	0	-0.027	-0.027	28.452	0.003	0.003	0.000	0.000	0.000	0.000
71	B	112	HIS	0	-0.016	0.001	30.401	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	113	THR	0	-0.029	-0.030	34.135	0.002	0.002	0.000	0.000	0.000	0.000
73	B	114	TYR	0	0.029	0.016	35.792	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	115	LEU	0	-0.002	-0.001	39.276	0.002	0.002	0.000	0.000	0.000	0.000
75	B	116	ASP	-1	-0.812	-0.895	41.447	0.074	0.074	0.000	0.000	0.000	0.000
76	B	117	ILE	0	0.027	0.000	44.449	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	118	SER	0	0.039	-0.009	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	119	ASP	-1	-0.781	-0.849	47.279	0.055	0.055	0.000	0.000	0.000	0.000
79	B	120	LEU	0	0.002	0.017	50.096	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	121	SER	0	-0.077	-0.020	51.284	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	146	LYS	1	0.861	0.902	39.306	-0.079	-0.079	0.000	0.000	0.000	0.000
82	B	147	ILE	0	-0.011	-0.003	43.342	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	148	VAL	0	-0.003	0.018	37.586	0.003	0.003	0.000	0.000	0.000	0.000
84	B	149	LEU	0	-0.044	-0.033	39.534	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	150	GLU	-1	-0.779	-0.871	35.537	0.105	0.105	0.000	0.000	0.000	0.000
86	B	151	ARG	1	0.834	0.922	33.583	-0.102	-0.102	0.000	0.000	0.000	0.000
87	B	152	TRP	0	-0.008	-0.033	29.934	0.001	0.001	0.000	0.000	0.000	0.000
88	B	153	ILE	0	0.022	0.008	28.507	0.002	0.002	0.000	0.000	0.000	0.000
89	B	154	VAL	0	0.003	0.011	22.977	0.000	0.000	0.000	0.000	0.000	0.000
90	B	155	ASN	0	0.053	0.013	23.551	0.015	0.015	0.000	0.000	0.000	0.000
91	B	156	LEU	0	-0.015	0.010	17.044	0.008	0.008	0.000	0.000	0.000	0.000
92	B	157	ASP	-1	-0.813	-0.899	21.230	0.159	0.159	0.000	0.000	0.000	0.000
93	B	158	GLY	0	0.011	-0.009	21.537	0.024	0.024	0.000	0.000	0.000	0.000
94	B	159	GLU	-1	-0.922	-0.938	22.559	0.113	0.113	0.000	0.000	0.000	0.000
95	B	160	ALA	0	0.022	0.005	24.266	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	161	LEU	0	-0.028	-0.020	18.243	0.015	0.015	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.033	-0.001	21.136	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	163	THR	0	0.051	0.029	19.470	-0.021	-0.021	0.000	0.000	0.000	0.000
99	B	164	PRO	0	-0.035	-0.020	14.652	0.043	0.043	0.000	0.000	0.000	0.000
100	B	165	LEU	0	-0.013	-0.012	16.362	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	166	GLU	-1	-0.748	-0.827	13.132	0.108	0.108	0.000	0.000	0.000	0.000
102	B	167	LEU	0	-0.035	-0.032	8.810	0.041	0.041	0.000	0.000	0.000	0.000
103	B	168	ALA	0	0.039	0.014	13.415	0.016	0.016	0.000	0.000	0.000	0.000
104	B	169	VAL	0	-0.008	-0.001	16.210	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	170	LEU	0	0.014	0.007	14.155	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	171	TYR	0	0.010	-0.016	15.047	0.009	0.009	0.000	0.000	0.000	0.000
107	B	172	LYS	1	0.963	0.983	17.183	-0.132	-0.132	0.000	0.000	0.000	0.000
108	B	173	LYS	1	0.926	0.969	20.649	-0.204	-0.204	0.000	0.000	0.000	0.000
109	B	174	LEU	0	0.035	0.017	16.960	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	175	VAL	0	-0.017	0.001	19.781	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	176	VAL	0	-0.006	0.002	22.155	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	177	LEU	0	0.016	0.022	22.997	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.034	-0.010	19.590	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	179	ARG	1	0.863	0.933	24.983	-0.152	-0.152	0.000	0.000	0.000	0.000
115	B	180	SER	0	-0.005	0.015	27.782	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	181	LEU	0	0.002	-0.004	26.721	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	182	TYR	0	0.010	-0.014	28.188	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	183	THR	0	-0.032	-0.012	29.982	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	184	TYR	0	0.024	0.001	32.668	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	185	THR	0	-0.003	-0.011	31.066	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	186	HIS	1	0.866	0.932	32.019	-0.117	-0.117	0.000	0.000	0.000	0.000
122	B	187	LEU	0	0.021	0.025	36.669	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	188	MET	0	-0.035	0.011	36.042	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	189	PRO	0	0.000	-0.004	39.520	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	190	LEU	0	0.056	0.020	37.915	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	191	TRP	0	0.044	0.042	36.664	0.001	0.001	0.000	0.000	0.000	0.000
127	B	192	LYS	1	0.900	0.945	40.042	-0.073	-0.073	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.003	0.006	43.025	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	194	LYS	1	0.931	0.952	37.995	-0.089	-0.089	0.000	0.000	0.000	0.000
130	B	195	SER	0	-0.002	-0.005	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	196	LYS	1	0.798	0.892	44.304	-0.055	-0.055	0.000	0.000	0.000	0.000
132	B	197	ILE	0	0.023	0.007	43.706	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	198	HIS	0	0.024	0.011	40.297	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	199	LYS	1	0.894	0.944	45.746	-0.050	-0.050	0.000	0.000	0.000	0.000
135	B	200	LEU	0	-0.004	0.005	49.229	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	201	ARG	1	0.889	0.941	44.708	-0.059	-0.059	0.000	0.000	0.000	0.000
137	B	202	ALA	0	0.002	0.006	49.032	0.000	0.000	0.000	0.000	0.000	0.000
138	B	203	HIS	0	-0.031	-0.013	52.317	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	204	GLY	0	0.003	0.008	52.505	0.001	0.001	0.000	0.000	0.000	0.000
140	B	205	THR	0	0.009	-0.006	52.924	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	206	SER	0	-0.071	-0.044	49.099	0.001	0.001	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.010	0.013	45.748	0.001	0.001	0.000	0.000	0.000	0.000
143	B	208	LYS	1	0.845	0.897	41.374	-0.061	-0.061	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.009	-0.010	37.895	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	210	GLY	0	-0.012	0.005	36.241	0.001	0.001	0.000	0.000	0.000	0.000
146	B	211	CYS	0	-0.011	-0.008	30.340	0.002	0.002	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.003	0.023	31.634	0.005	0.005	0.000	0.000	0.000	0.000
148	B	213	LEU	0	-0.010	-0.016	24.155	0.000	0.000	0.000	0.000	0.000	0.000
149	B	214	SER	0	0.018	0.010	28.146	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	215	THR	0	0.004	-0.001	26.073	0.021	0.021	0.000	0.000	0.000	0.000
151	B	216	ASP	-1	-0.884	-0.930	27.752	0.126	0.126	0.000	0.000	0.000	0.000
152	B	217	ASP	-1	-0.811	-0.920	31.462	0.107	0.107	0.000	0.000	0.000	0.000
153	B	218	VAL	0	-0.023	-0.025	33.950	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	219	LEU	0	0.010	0.005	32.313	0.001	0.001	0.000	0.000	0.000	0.000
155	B	220	SER	0	-0.002	0.004	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	221	ASN	0	-0.035	-0.003	38.541	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	222	ASP	-1	-0.915	-0.955	40.514	0.063	0.063	0.000	0.000	0.000	0.000
158	B	223	PHE	0	-0.042	-0.036	37.256	0.002	0.002	0.000	0.000	0.000	0.000
159	B	224	LEU	0	-0.007	-0.001	42.901	0.000	0.000	0.000	0.000	0.000	0.000
160	B	225	PRO	0	0.069	0.042	41.387	0.004	0.004	0.000	0.000	0.000	0.000
161	B	226	ILE	0	0.013	-0.015	38.733	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	227	SER	0	-0.005	0.001	41.392	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	228	ALA	0	0.034	0.013	44.059	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	229	PRO	0	-0.056	-0.026	46.601	0.002	0.002	0.000	0.000	0.000	0.000
165	B	230	ILE	0	0.063	0.028	48.693	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	231	SER	0	0.029	0.016	51.172	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	232	SER	0	0.044	0.016	53.741	0.001	0.001	0.000	0.000	0.000	0.000
168	B	233	SER	0	0.003	0.005	55.450	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.059	-0.031	49.917	0.000	0.000	0.000	0.000	0.000	0.000
170	B	235	GLY	0	0.015	0.003	52.537	0.001	0.001	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.015	0.005	47.439	0.001	0.001	0.000	0.000	0.000	0.000
172	B	237	SER	0	0.059	0.048	48.063	0.002	0.002	0.000	0.000	0.000	0.000
173	B	238	ILE	0	0.021	0.003	40.840	0.002	0.002	0.000	0.000	0.000	0.000
174	B	239	ALA	0	0.004	-0.004	41.483	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	240	THR	0	-0.017	-0.030	36.354	0.004	0.004	0.000	0.000	0.000	0.000
176	B	241	PHE	0	-0.009	0.016	32.901	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	242	SER	0	0.022	0.007	31.686	0.004	0.004	0.000	0.000	0.000	0.000
178	B	243	PHE	0	-0.017	0.002	28.463	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	244	SER	0	0.002	0.000	27.419	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	245	PRO	0	-0.006	0.012	26.142	0.014	0.014	0.000	0.000	0.000	0.000
181	B	246	VAL	0	-0.045	-0.026	20.326	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	247	GLY	0	0.071	0.042	21.290	0.025	0.025	0.000	0.000	0.000	0.000
183	B	248	THR	0	-0.054	-0.043	16.164	0.018	0.018	0.000	0.000	0.000	0.000
184	B	249	PRO	0	-0.019	-0.017	14.199	-0.021	-0.021	0.000	0.000	0.000	0.000
185	B	250	ALA	0	0.003	-0.002	14.504	0.003	0.003	0.000	0.000	0.000	0.000
186	B	251	GLY	0	0.051	0.039	16.579	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	252	ASP	-1	-0.807	-0.915	20.362	0.179	0.179	0.000	0.000	0.000	0.000
188	B	253	PHE	0	0.000	0.007	19.726	0.003	0.003	0.000	0.000	0.000	0.000
189	B	254	ARG	1	0.795	0.861	21.801	-0.180	-0.180	0.000	0.000	0.000	0.000
190	B	255	ILE	0	0.041	0.018	24.580	0.008	0.008	0.000	0.000	0.000	0.000
191	B	256	SER	0	-0.045	-0.028	27.543	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.009	0.004	31.164	0.005	0.005	0.000	0.000	0.000	0.000
193	B	258	GLN	0	0.016	0.018	33.864	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	259	TYR	0	0.014	-0.004	37.255	0.000	0.000	0.000	0.000	0.000	0.000
195	B	260	ARG	1	0.834	0.918	39.615	-0.074	-0.074	0.000	0.000	0.000	0.000
196	B	261	LYS	1	0.865	0.927	43.297	-0.062	-0.062	0.000	0.000	0.000	0.000
197	B	262	ASN	0	-0.019	0.003	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	263	CYS	0	0.007	-0.009	45.765	0.004	0.004	0.000	0.000	0.000	0.000
199	B	264	HIS	0	0.089	0.041	48.187	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	265	PHE	0	-0.017	-0.008	49.947	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	266	GLU	-1	-0.850	-0.926	50.840	0.045	0.045	0.000	0.000	0.000	0.000
202	B	267	VAL	0	-0.013	0.009	53.560	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	268	HIS	0	-0.011	0.017	51.809	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)