FMO DATABASE

FMODB ID: K3113

Calculation Name: 3C9B-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C9B

Chain ID: B

ChEMBL ID:

UniProt ID: P53853

Base Structure: X-ray

Registration Date: 2023-06-21

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456754.542147
FMO2-HF: Nuclear repulsion	2372556.185455
FMO2-HF: Total energy	-84198.356693
FMO2-MP2: Total energy	-84446.730982

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:17:GLY)

Summations of interaction energy for fragment #1(B:17: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.
-4.487	-1.273	0.942	-1.506	-2.649	0.008

Interaction energy analysis for fragmet #1(B:17:GLY)

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 : -0.016

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	19	ALA	0	0.030	0.016	3.195	-0.116	1.628	0.017	-0.777	-0.983	0.001
4	B	20	LYS	1	0.756	0.855	2.804	-4.729	-3.578	0.924	-0.621	-1.454	0.007
5	B	21	CYS	0	0.012	0.008	4.513	-1.153	-0.834	0.001	-0.108	-0.212	0.000
6	B	22	GLU	-1	-0.912	-0.956	6.364	-0.220	-0.220	0.000	0.000	0.000	0.000
7	B	23	GLU	-1	-0.810	-0.878	7.969	1.815	1.815	0.000	0.000	0.000	0.000
8	B	24	GLU	-1	-0.943	-0.973	7.364	-0.174	-0.174	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.003	0.006	10.613	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	26	ASP	-1	-0.875	-0.929	12.651	0.080	0.080	0.000	0.000	0.000	0.000
11	B	27	ALA	0	-0.082	-0.043	13.710	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	28	ILE	0	-0.006	-0.016	13.030	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.899	-0.955	16.380	-0.068	-0.068	0.000	0.000	0.000	0.000
14	B	30	ARG	1	0.847	0.926	18.525	-0.079	-0.079	0.000	0.000	0.000	0.000
15	B	31	GLU	-1	-0.953	-0.971	18.607	0.033	0.033	0.000	0.000	0.000	0.000
16	B	32	VAL	0	0.001	-0.007	20.261	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	33	GLU	-1	-0.838	-0.883	22.587	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	34	LEU	0	0.001	-0.006	24.017	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	35	TYR	0	0.022	0.022	24.691	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	36	ARG	1	0.811	0.867	25.712	0.011	0.011	0.000	0.000	0.000	0.000
21	B	37	LEU	0	0.005	0.005	28.212	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	38	ASN	0	-0.018	-0.026	28.307	0.000	0.000	0.000	0.000	0.000	0.000
23	B	39	LYS	1	0.855	0.942	29.980	0.004	0.004	0.000	0.000	0.000	0.000
24	B	40	MET	0	-0.007	-0.008	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	41	LYS	1	0.931	0.979	34.421	-0.021	-0.021	0.000	0.000	0.000	0.000
26	B	42	PRO	0	-0.015	-0.009	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	43	VAL	0	0.037	0.006	37.414	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	44	TYR	0	0.037	0.006	35.654	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	45	GLU	-1	-0.840	-0.901	40.029	0.014	0.014	0.000	0.000	0.000	0.000
30	B	46	LYS	1	0.801	0.901	41.507	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	47	ARG	1	0.770	0.871	41.366	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	48	ASP	-1	-0.737	-0.860	43.414	0.005	0.005	0.000	0.000	0.000	0.000
33	B	49	ALA	0	0.018	0.026	46.105	0.000	0.000	0.000	0.000	0.000	0.000
34	B	50	TYR	0	-0.025	-0.010	47.342	0.000	0.000	0.000	0.000	0.000	0.000
35	B	51	ILE	0	-0.069	-0.030	45.929	0.000	0.000	0.000	0.000	0.000	0.000
36	B	52	ASP	-1	-0.939	-0.959	49.972	0.007	0.007	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.978	-0.984	51.997	0.002	0.002	0.000	0.000	0.000	0.000
38	B	54	ILE	0	-0.098	-0.043	51.596	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	55	ALA	0	0.003	-0.002	54.705	0.000	0.000	0.000	0.000	0.000	0.000
40	B	56	GLU	-1	-0.901	-0.957	56.310	0.001	0.001	0.000	0.000	0.000	0.000
41	B	57	PHE	0	0.027	0.008	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	58	TRP	0	0.083	0.008	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	59	LYS	1	0.845	0.949	50.995	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	60	ILE	0	-0.002	-0.007	52.901	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	61	VAL	0	-0.009	-0.007	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.046	-0.027	47.002	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	63	SER	0	-0.081	-0.040	49.874	0.000	0.000	0.000	0.000	0.000	0.000
48	B	64	GLN	0	-0.066	-0.033	49.719	0.000	0.000	0.000	0.000	0.000	0.000
49	B	65	HIS	0	-0.053	-0.022	42.626	0.000	0.000	0.000	0.000	0.000	0.000
50	B	66	VAL	0	0.015	0.004	45.050	0.000	0.000	0.000	0.000	0.000	0.000
51	B	67	SER	0	-0.015	-0.012	43.062	0.001	0.001	0.000	0.000	0.000	0.000
52	B	68	PHE	0	0.057	0.014	45.539	0.001	0.001	0.000	0.000	0.000	0.000
53	B	69	ALA	0	0.033	0.003	46.779	0.001	0.001	0.000	0.000	0.000	0.000
54	B	70	ASN	0	-0.062	-0.019	46.887	0.001	0.001	0.000	0.000	0.000	0.000
55	B	71	TYR	0	-0.032	-0.004	41.454	0.001	0.001	0.000	0.000	0.000	0.000
56	B	72	ILE	0	-0.036	0.007	47.421	0.001	0.001	0.000	0.000	0.000	0.000
57	B	73	ARG	1	0.911	0.952	50.422	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	74	ALA	0	0.054	0.014	54.082	0.000	0.000	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.065	-0.048	57.010	0.000	0.000	0.000	0.000	0.000	0.000
60	B	76	ASP	-1	-0.712	-0.846	52.886	0.006	0.006	0.000	0.000	0.000	0.000
61	B	77	PHE	0	0.044	0.025	52.596	0.001	0.001	0.000	0.000	0.000	0.000
62	B	78	LYS	1	0.905	0.964	56.309	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	79	TYR	0	-0.042	-0.046	55.717	0.000	0.000	0.000	0.000	0.000	0.000
64	B	80	ILE	0	0.007	-0.001	50.820	0.001	0.001	0.000	0.000	0.000	0.000
65	B	81	ASP	-1	-0.832	-0.909	53.457	0.001	0.001	0.000	0.000	0.000	0.000
66	B	82	THR	0	-0.098	-0.056	56.020	0.000	0.000	0.000	0.000	0.000	0.000
67	B	83	ILE	0	-0.052	-0.015	49.470	0.001	0.001	0.000	0.000	0.000	0.000
68	B	84	ASP	-1	-0.790	-0.863	52.899	0.007	0.007	0.000	0.000	0.000	0.000
69	B	85	LYS	1	0.927	0.952	47.530	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	86	ILE	0	-0.011	-0.005	43.624	0.001	0.001	0.000	0.000	0.000	0.000
71	B	87	LYS	1	0.837	0.910	39.769	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	88	VAL	0	-0.012	0.014	36.744	0.001	0.001	0.000	0.000	0.000	0.000
73	B	89	GLU	-1	-0.862	-0.908	36.863	0.018	0.018	0.000	0.000	0.000	0.000
74	B	90	TRP	0	0.031	0.000	31.034	0.000	0.000	0.000	0.000	0.000	0.000
75	B	91	LEU	0	0.016	0.000	31.706	0.001	0.001	0.000	0.000	0.000	0.000
76	B	92	ALA	0	-0.004	0.015	26.842	0.004	0.004	0.000	0.000	0.000	0.000
77	B	93	LEU	0	-0.063	-0.037	28.169	0.004	0.004	0.000	0.000	0.000	0.000
78	B	94	GLU	-1	-0.980	-0.984	30.594	0.040	0.040	0.000	0.000	0.000	0.000
79	B	95	SER	0	-0.041	-0.028	28.316	0.004	0.004	0.000	0.000	0.000	0.000
80	B	96	GLU	-1	-0.865	-0.945	23.337	0.095	0.095	0.000	0.000	0.000	0.000
81	B	97	MET	0	-0.083	-0.034	24.156	0.012	0.012	0.000	0.000	0.000	0.000
82	B	98	TYR	0	-0.051	0.002	26.369	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	99	ASP	-1	-0.726	-0.839	24.579	0.053	0.053	0.000	0.000	0.000	0.000
84	B	100	THR	0	0.015	-0.010	24.193	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	101	ARG	1	0.771	0.856	24.646	-0.038	-0.038	0.000	0.000	0.000	0.000
86	B	102	ASP	-1	-0.782	-0.878	28.874	0.045	0.045	0.000	0.000	0.000	0.000
87	B	103	PHE	0	0.007	-0.003	31.077	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	104	SER	0	-0.018	-0.002	34.559	0.001	0.001	0.000	0.000	0.000	0.000
89	B	105	ILE	0	-0.024	-0.015	38.163	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	106	THR	0	-0.041	-0.030	41.212	0.001	0.001	0.000	0.000	0.000	0.000
91	B	107	PHE	0	0.012	0.000	44.189	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	108	HIS	1	0.735	0.812	47.771	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	109	PHE	0	0.003	-0.003	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	110	HIS	0	0.076	0.032	54.100	0.001	0.001	0.000	0.000	0.000	0.000
95	B	111	GLY	0	0.015	0.011	57.399	0.000	0.000	0.000	0.000	0.000	0.000
96	B	112	ILE	0	-0.072	-0.049	59.032	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	113	GLU	-1	-0.890	-0.942	62.329	0.006	0.006	0.000	0.000	0.000	0.000
98	B	114	GLY	0	-0.011	-0.009	65.294	0.000	0.000	0.000	0.000	0.000	0.000
99	B	115	ASP	-1	-0.794	-0.859	62.823	0.006	0.006	0.000	0.000	0.000	0.000
100	B	116	PHE	0	-0.045	-0.035	54.262	0.000	0.000	0.000	0.000	0.000	0.000
101	B	117	LYS	1	0.904	0.957	57.492	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	118	GLU	-1	-0.837	-0.878	56.249	0.011	0.011	0.000	0.000	0.000	0.000
103	B	119	GLN	0	-0.006	-0.004	53.096	0.002	0.002	0.000	0.000	0.000	0.000
104	B	120	GLN	0	0.027	0.010	48.495	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	121	VAL	0	-0.025	-0.008	46.687	0.001	0.001	0.000	0.000	0.000	0.000
106	B	122	THR	0	0.036	0.021	41.704	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	123	LYS	1	0.780	0.910	40.860	-0.019	-0.019	0.000	0.000	0.000	0.000
108	B	124	VAL	0	0.054	0.026	36.134	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	125	PHE	0	-0.020	-0.010	35.268	0.000	0.000	0.000	0.000	0.000	0.000
110	B	126	GLN	0	0.045	0.013	31.193	0.004	0.004	0.000	0.000	0.000	0.000
111	B	127	ILE	0	0.017	0.012	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	128	LYS	1	0.820	0.925	28.318	-0.044	-0.044	0.000	0.000	0.000	0.000
113	B	129	LYS	1	0.931	0.953	20.632	-0.078	-0.078	0.000	0.000	0.000	0.000
114	B	130	GLY	0	-0.001	0.000	26.234	0.005	0.005	0.000	0.000	0.000	0.000
115	B	131	LYS	1	0.711	0.846	27.347	-0.031	-0.031	0.000	0.000	0.000	0.000
116	B	132	ASP	-1	-0.779	-0.878	25.987	0.039	0.039	0.000	0.000	0.000	0.000
117	B	133	ASP	-1	-0.869	-0.926	24.643	0.005	0.005	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.137	-0.100	17.916	0.005	0.005	0.000	0.000	0.000	0.000
119	B	135	GLU	-1	-0.790	-0.859	18.062	0.059	0.059	0.000	0.000	0.000	0.000
120	B	136	ASP	-1	-0.908	-0.944	21.214	0.014	0.014	0.000	0.000	0.000	0.000
121	B	137	GLY	0	-0.012	-0.012	23.706	0.005	0.005	0.000	0.000	0.000	0.000
122	B	138	ILE	0	-0.037	-0.021	26.425	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	139	LEU	0	0.030	0.019	30.135	0.005	0.005	0.000	0.000	0.000	0.000
124	B	140	THR	0	-0.099	-0.058	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	141	SER	0	-0.017	-0.039	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	142	GLU	-1	-0.936	-0.962	37.662	0.038	0.038	0.000	0.000	0.000	0.000
127	B	143	PRO	0	-0.085	-0.049	40.625	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	144	VAL	0	0.019	0.022	44.263	0.001	0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.055	-0.034	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	146	ILE	0	0.016	0.022	49.806	0.000	0.000	0.000	0.000	0.000	0.000
131	B	147	GLU	-1	-0.883	-0.940	51.798	0.012	0.012	0.000	0.000	0.000	0.000
132	B	148	TRP	0	-0.034	-0.035	51.892	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	149	PRO	0	0.020	0.018	56.424	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	GLN	0	0.043	0.027	59.626	0.000	0.000	0.000	0.000	0.000	0.000
135	B	151	SER	0	-0.052	-0.038	62.207	0.000	0.000	0.000	0.000	0.000	0.000
136	B	152	TYR	0	-0.110	-0.092	55.771	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	153	ASP	-1	-0.780	-0.890	59.889	0.009	0.009	0.000	0.000	0.000	0.000
138	B	154	SER	0	-0.085	-0.042	61.645	0.000	0.000	0.000	0.000	0.000	0.000
139	B	155	ILE	0	-0.080	-0.059	57.194	0.000	0.000	0.000	0.000	0.000	0.000
140	B	156	ASN	0	0.121	0.074	56.780	0.001	0.001	0.000	0.000	0.000	0.000
141	B	157	PRO	0	-0.018	0.001	52.739	0.000	0.000	0.000	0.000	0.000	0.000
142	B	158	ASP	-1	-0.786	-0.851	53.894	0.015	0.015	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.039	-0.012	56.604	0.000	0.000	0.000	0.000	0.000	0.000
144	B	160	ILE	0	-0.083	-0.033	57.648	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	LYS	1	0.978	0.991	60.002	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	162	ASP	-1	-0.890	-0.938	61.623	0.009	0.009	0.000	0.000	0.000	0.000
147	B	163	LYS	1	0.910	0.939	54.651	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	164	ARG	1	0.968	0.977	56.955	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	165	SER	0	0.062	0.047	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	166	PRO	0	0.023	0.002	61.933	0.000	0.000	0.000	0.000	0.000	0.000
151	B	167	GLU	-1	-0.874	-0.936	61.932	0.004	0.004	0.000	0.000	0.000	0.000
152	B	168	GLY	0	0.079	0.031	61.242	0.000	0.000	0.000	0.000	0.000	0.000
153	B	169	LYS	1	0.870	0.927	57.121	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	170	LYS	1	0.842	0.924	56.757	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	171	LYS	1	0.931	0.967	57.982	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	172	TYR	0	0.060	0.023	50.573	0.000	0.000	0.000	0.000	0.000	0.000
157	B	173	ARG	1	0.941	0.964	52.311	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	174	GLN	0	-0.039	-0.023	53.149	0.000	0.000	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.079	0.051	54.581	0.000	0.000	0.000	0.000	0.000	0.000
160	B	176	MET	0	-0.031	-0.010	48.683	0.001	0.001	0.000	0.000	0.000	0.000
161	B	177	LYS	1	0.917	0.947	49.333	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	178	THR	0	-0.053	-0.004	50.890	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	179	ILE	0	0.071	0.026	47.469	0.001	0.001	0.000	0.000	0.000	0.000
164	B	180	PHE	0	0.026	0.007	48.928	0.001	0.001	0.000	0.000	0.000	0.000
165	B	181	GLY	0	-0.045	-0.016	49.482	0.001	0.001	0.000	0.000	0.000	0.000
166	B	182	TRP	0	-0.038	-0.016	41.448	0.001	0.001	0.000	0.000	0.000	0.000
167	B	183	PHE	0	0.063	0.023	44.503	0.001	0.001	0.000	0.000	0.000	0.000
168	B	184	ARG	1	0.782	0.845	45.455	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	185	TRP	0	-0.038	0.012	36.460	0.002	0.002	0.000	0.000	0.000	0.000
170	B	186	THR	0	-0.029	-0.031	39.305	0.002	0.002	0.000	0.000	0.000	0.000
171	B	187	GLY	0	0.139	0.072	37.048	0.002	0.002	0.000	0.000	0.000	0.000
172	B	188	LEU	0	-0.054	-0.031	34.818	0.001	0.001	0.000	0.000	0.000	0.000
173	B	189	LYS	1	0.886	0.950	37.992	-0.026	-0.026	0.000	0.000	0.000	0.000
174	B	190	PRO	0	0.103	0.041	38.035	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	191	GLY	0	0.003	0.004	40.828	0.000	0.000	0.000	0.000	0.000	0.000
176	B	192	LYS	1	0.828	0.910	44.135	-0.013	-0.013	0.000	0.000	0.000	0.000
177	B	193	GLU	-1	-0.790	-0.874	41.150	0.019	0.019	0.000	0.000	0.000	0.000
178	B	194	PHE	0	0.008	0.009	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	195	PRO	0	-0.069	-0.053	43.849	0.001	0.001	0.000	0.000	0.000	0.000
180	B	196	HIS	0	0.060	0.036	40.447	0.000	0.000	0.000	0.000	0.000	0.000
181	B	197	GLY	0	0.034	0.009	41.377	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	198	ASP	-1	-0.824	-0.908	35.737	0.008	0.008	0.000	0.000	0.000	0.000
183	B	199	SER	0	0.016	-0.001	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	200	LEU	0	-0.041	-0.006	38.497	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	201	ALA	0	-0.010	-0.010	37.683	0.000	0.000	0.000	0.000	0.000	0.000
186	B	202	SER	0	0.033	-0.011	33.875	0.002	0.002	0.000	0.000	0.000	0.000
187	B	203	LEU	0	-0.038	0.007	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	204	PHE	0	0.001	-0.011	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	205	SER	0	0.035	0.010	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	206	GLU	-1	-0.901	-0.927	33.179	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	207	GLU	-1	-0.920	-0.959	36.000	-0.011	-0.011	0.000	0.000	0.000	0.000
192	B	208	ILE	0	-0.043	-0.026	39.359	0.000	0.000	0.000	0.000	0.000	0.000
193	B	209	TYR	0	-0.037	-0.057	38.794	0.000	0.000	0.000	0.000	0.000	0.000
194	B	210	PRO	0	0.029	0.029	36.738	0.000	0.000	0.000	0.000	0.000	0.000
195	B	211	PHE	0	-0.054	-0.039	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	212	CYS	0	0.006	0.039	41.769	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	213	VAL	0	0.059	0.008	44.793	0.000	0.000	0.000	0.000	0.000	0.000
198	B	214	LYS	1	0.890	0.951	40.380	0.013	0.013	0.000	0.000	0.000	0.000
199	B	215	TYR	0	0.069	0.034	42.779	0.000	0.000	0.000	0.000	0.000	0.000
200	B	216	TYR	0	0.027	0.023	47.800	0.000	0.000	0.000	0.000	0.000	0.000
201	B	217	ALA	0	-0.018	-0.018	49.290	0.000	0.000	0.000	0.000	0.000	0.000
202	B	218	GLU	-1	-0.960	-0.969	48.270	-0.011	-0.011	0.000	0.000	0.000	0.000
203	B	219	ALA	0	0.015	0.012	51.233	0.000	0.000	0.000	0.000	0.000	0.000
204	B	220	GLN	0	-0.064	-0.012	53.720	0.001	0.001	0.000	0.000	0.000	0.000
205	B	221	ARG	1	0.909	0.961	51.671	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:GLY)