FMO DATABASE

FMODB ID: Q199Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2455067.25047
FMO2-HF: Nuclear repulsion	2370870.211807
FMO2-HF: Total energy	-84197.038664
FMO2-MP2: Total energy	-84445.392133

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.
-8.082	-7.367	5.753	-2.276	-4.191	0.01

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 : -0.021 / 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	0.012	0.005	3.511	-0.231	1.611	0.015	-0.865	-0.993	0.002
4	B	20	LYS	1	0.960	0.981	2.480	-8.251	-9.674	5.738	-1.326	-2.988	0.008
5	B	21	CYS	0	0.009	0.005	4.513	-1.214	-0.918	0.000	-0.085	-0.210	0.000
6	B	22	GLU	-1	-0.932	-0.968	6.367	-0.101	-0.101	0.000	0.000	0.000	0.000
7	B	23	GLU	-1	-0.940	-0.961	8.309	1.670	1.670	0.000	0.000	0.000	0.000
8	B	24	GLU	-1	-0.962	-0.987	7.814	-0.245	-0.245	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.017	0.003	10.622	-0.037	-0.037	0.000	0.000	0.000	0.000
10	B	26	ASP	-1	-0.874	-0.926	12.654	0.180	0.180	0.000	0.000	0.000	0.000
11	B	27	ALA	0	-0.079	-0.043	13.712	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	28	ILE	0	-0.003	-0.014	13.048	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.891	-0.956	16.384	-0.051	-0.051	0.000	0.000	0.000	0.000
14	B	30	ARG	1	0.876	0.948	18.529	-0.103	-0.103	0.000	0.000	0.000	0.000
15	B	31	GLU	-1	-0.950	-0.967	18.336	0.008	0.008	0.000	0.000	0.000	0.000
16	B	32	VAL	0	-0.015	-0.008	20.192	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	33	GLU	-1	-0.948	-0.976	22.591	0.014	0.014	0.000	0.000	0.000	0.000
18	B	34	LEU	0	-0.004	-0.015	23.695	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	35	TYR	0	-0.050	-0.013	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	36	ARG	1	0.921	0.957	26.165	0.000	0.000	0.000	0.000	0.000	0.000
21	B	37	LEU	0	0.000	0.004	28.173	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	38	ASN	0	0.025	-0.001	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	39	LYS	1	0.882	0.954	30.002	0.008	0.008	0.000	0.000	0.000	0.000
24	B	40	MET	0	-0.006	-0.007	32.690	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	41	LYS	1	0.941	1.000	34.424	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	42	PRO	0	-0.007	-0.010	35.724	0.000	0.000	0.000	0.000	0.000	0.000
27	B	43	VAL	0	0.021	0.000	37.571	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	44	TYR	0	0.043	0.006	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	45	GLU	-1	-0.918	-0.955	40.447	0.016	0.016	0.000	0.000	0.000	0.000
30	B	46	LYS	1	0.864	0.944	41.483	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	47	ARG	1	0.780	0.886	41.495	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	48	ASP	-1	-0.769	-0.907	43.456	0.010	0.010	0.000	0.000	0.000	0.000
33	B	49	ALA	0	0.031	0.034	46.109	0.000	0.000	0.000	0.000	0.000	0.000
34	B	50	TYR	0	-0.028	-0.013	47.358	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	51	ILE	0	-0.073	-0.029	45.785	0.000	0.000	0.000	0.000	0.000	0.000
36	B	52	ASP	-1	-0.928	-0.958	49.587	0.010	0.010	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.986	-0.986	52.001	0.004	0.004	0.000	0.000	0.000	0.000
38	B	54	ILE	0	-0.097	-0.044	51.714	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	55	ALA	0	0.003	-0.001	54.709	0.001	0.001	0.000	0.000	0.000	0.000
40	B	56	GLU	-1	-0.913	-0.962	56.315	0.005	0.005	0.000	0.000	0.000	0.000
41	B	57	PHE	0	0.032	0.014	47.429	0.000	0.000	0.000	0.000	0.000	0.000
42	B	58	TRP	0	0.084	0.011	44.501	0.000	0.000	0.000	0.000	0.000	0.000
43	B	59	LYS	1	0.945	0.999	50.995	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	60	ILE	0	-0.021	-0.018	52.952	0.000	0.000	0.000	0.000	0.000	0.000
45	B	61	VAL	0	-0.014	-0.012	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.044	-0.031	46.962	0.000	0.000	0.000	0.000	0.000	0.000
47	B	63	SER	0	-0.055	-0.021	49.874	0.000	0.000	0.000	0.000	0.000	0.000
48	B	64	GLN	0	-0.069	-0.024	49.496	0.000	0.000	0.000	0.000	0.000	0.000
49	B	65	HIS	0	-0.045	-0.006	42.571	0.000	0.000	0.000	0.000	0.000	0.000
50	B	66	VAL	0	0.010	0.004	44.971	0.001	0.001	0.000	0.000	0.000	0.000
51	B	67	SER	0	-0.004	-0.009	43.018	0.001	0.001	0.000	0.000	0.000	0.000
52	B	68	PHE	0	0.044	0.006	45.648	0.001	0.001	0.000	0.000	0.000	0.000
53	B	69	ALA	0	0.027	-0.001	46.779	0.001	0.001	0.000	0.000	0.000	0.000
54	B	70	ASN	0	-0.047	-0.013	47.013	0.000	0.000	0.000	0.000	0.000	0.000
55	B	71	TYR	0	-0.033	-0.007	41.552	0.002	0.002	0.000	0.000	0.000	0.000
56	B	72	ILE	0	-0.038	0.002	47.465	0.002	0.002	0.000	0.000	0.000	0.000
57	B	73	ARG	1	0.921	0.956	50.473	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	74	ALA	0	0.059	0.019	54.163	0.000	0.000	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.067	-0.037	57.010	0.000	0.000	0.000	0.000	0.000	0.000
60	B	76	ASP	-1	-0.682	-0.849	53.050	0.015	0.015	0.000	0.000	0.000	0.000
61	B	77	PHE	0	0.032	0.020	52.724	0.000	0.000	0.000	0.000	0.000	0.000
62	B	78	LYS	1	0.916	0.982	56.309	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	79	TYR	0	-0.033	-0.028	55.722	0.000	0.000	0.000	0.000	0.000	0.000
64	B	80	ILE	0	-0.008	0.004	50.534	0.001	0.001	0.000	0.000	0.000	0.000
65	B	81	ASP	-1	-0.906	-0.950	53.457	0.007	0.007	0.000	0.000	0.000	0.000
66	B	82	THR	0	-0.116	-0.071	56.064	0.000	0.000	0.000	0.000	0.000	0.000
67	B	83	ILE	0	-0.044	-0.010	49.371	0.001	0.001	0.000	0.000	0.000	0.000
68	B	84	ASP	-1	-0.794	-0.870	52.899	0.011	0.011	0.000	0.000	0.000	0.000
69	B	85	LYS	1	0.921	0.967	46.619	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	86	ILE	0	-0.012	-0.007	43.546	0.001	0.001	0.000	0.000	0.000	0.000
71	B	87	LYS	1	0.933	0.969	40.245	-0.021	-0.021	0.000	0.000	0.000	0.000
72	B	88	VAL	0	-0.002	0.015	36.719	0.002	0.002	0.000	0.000	0.000	0.000
73	B	89	GLU	-1	-0.969	-0.976	36.819	0.027	0.027	0.000	0.000	0.000	0.000
74	B	90	TRP	0	0.038	0.006	31.224	0.000	0.000	0.000	0.000	0.000	0.000
75	B	91	LEU	0	0.012	-0.002	31.663	0.000	0.000	0.000	0.000	0.000	0.000
76	B	92	ALA	0	0.003	0.019	26.808	0.003	0.003	0.000	0.000	0.000	0.000
77	B	93	LEU	0	-0.073	-0.045	28.175	0.002	0.002	0.000	0.000	0.000	0.000
78	B	94	GLU	-1	-0.969	-0.976	30.599	0.046	0.046	0.000	0.000	0.000	0.000
79	B	95	SER	0	-0.035	-0.015	28.602	0.005	0.005	0.000	0.000	0.000	0.000
80	B	96	GLU	-1	-0.877	-0.963	23.292	0.109	0.109	0.000	0.000	0.000	0.000
81	B	97	MET	0	-0.088	-0.038	24.156	0.016	0.016	0.000	0.000	0.000	0.000
82	B	98	TYR	0	-0.051	0.001	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	99	ASP	-1	-0.723	-0.836	24.702	0.091	0.091	0.000	0.000	0.000	0.000
84	B	100	THR	0	0.010	-0.012	24.055	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	101	ARG	1	0.787	0.862	24.537	-0.082	-0.082	0.000	0.000	0.000	0.000
86	B	102	ASP	-1	-0.778	-0.886	28.874	0.071	0.071	0.000	0.000	0.000	0.000
87	B	103	PHE	0	-0.015	-0.024	31.077	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	104	SER	0	-0.013	0.003	34.559	0.001	0.001	0.000	0.000	0.000	0.000
89	B	105	ILE	0	-0.001	0.002	38.163	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	106	THR	0	-0.036	-0.030	41.212	0.001	0.001	0.000	0.000	0.000	0.000
91	B	107	PHE	0	0.008	-0.001	44.230	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	108	HIS	1	0.742	0.824	47.771	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	109	PHE	0	0.004	0.000	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	110	HIS	0	0.083	0.032	54.100	0.001	0.001	0.000	0.000	0.000	0.000
95	B	111	GLY	0	0.015	0.008	57.399	0.000	0.000	0.000	0.000	0.000	0.000
96	B	112	ILE	0	-0.072	-0.046	59.032	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	113	GLU	-1	-0.891	-0.948	62.329	0.010	0.010	0.000	0.000	0.000	0.000
98	B	114	GLY	0	-0.026	-0.013	65.294	0.000	0.000	0.000	0.000	0.000	0.000
99	B	115	ASP	-1	-0.776	-0.847	62.775	0.012	0.012	0.000	0.000	0.000	0.000
100	B	116	PHE	0	-0.041	-0.031	54.278	0.001	0.001	0.000	0.000	0.000	0.000
101	B	117	LYS	1	1.008	1.013	57.626	-0.018	-0.018	0.000	0.000	0.000	0.000
102	B	118	GLU	-1	-0.853	-0.887	56.349	0.016	0.016	0.000	0.000	0.000	0.000
103	B	119	GLN	0	-0.041	-0.021	53.309	0.002	0.002	0.000	0.000	0.000	0.000
104	B	120	GLN	0	0.029	-0.006	47.773	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	121	VAL	0	-0.024	-0.008	46.681	0.001	0.001	0.000	0.000	0.000	0.000
106	B	122	THR	0	0.028	0.014	41.665	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	123	LYS	1	0.779	0.912	41.022	-0.034	-0.034	0.000	0.000	0.000	0.000
108	B	124	VAL	0	0.052	0.025	36.151	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	125	PHE	0	-0.020	-0.003	35.225	0.000	0.000	0.000	0.000	0.000	0.000
110	B	126	GLN	0	0.019	0.002	31.136	0.005	0.005	0.000	0.000	0.000	0.000
111	B	127	ILE	0	0.020	0.017	26.084	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	128	LYS	1	0.849	0.934	28.404	-0.072	-0.072	0.000	0.000	0.000	0.000
113	B	129	LYS	1	0.984	0.991	20.723	-0.152	-0.152	0.000	0.000	0.000	0.000
114	B	130	GLY	0	0.005	0.002	26.424	0.005	0.005	0.000	0.000	0.000	0.000
115	B	131	LYS	1	0.705	0.846	27.614	-0.065	-0.065	0.000	0.000	0.000	0.000
116	B	132	ASP	-1	-0.768	-0.872	26.164	0.086	0.086	0.000	0.000	0.000	0.000
117	B	133	ASP	-1	-0.870	-0.921	24.488	0.069	0.069	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.153	-0.103	18.013	0.003	0.003	0.000	0.000	0.000	0.000
119	B	135	GLU	-1	-0.808	-0.880	18.517	0.177	0.177	0.000	0.000	0.000	0.000
120	B	136	ASP	-1	-0.922	-0.959	21.506	0.071	0.071	0.000	0.000	0.000	0.000
121	B	137	GLY	0	-0.018	-0.021	23.910	0.001	0.001	0.000	0.000	0.000	0.000
122	B	138	ILE	0	-0.045	-0.026	26.600	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	139	LEU	0	0.034	0.019	30.290	0.004	0.004	0.000	0.000	0.000	0.000
124	B	140	THR	0	-0.110	-0.059	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	141	SER	0	-0.021	-0.048	35.032	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	142	GLU	-1	-0.946	-0.969	37.901	0.055	0.055	0.000	0.000	0.000	0.000
127	B	143	PRO	0	-0.077	-0.047	40.625	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	144	VAL	0	0.008	0.020	44.233	0.001	0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.046	-0.031	45.995	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	146	ILE	0	0.013	0.018	49.806	0.000	0.000	0.000	0.000	0.000	0.000
131	B	147	GLU	-1	-0.957	-0.988	51.798	0.018	0.018	0.000	0.000	0.000	0.000
132	B	148	TRP	0	-0.045	-0.037	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	149	PRO	0	0.025	0.021	56.403	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	GLN	0	0.091	0.048	59.626	0.000	0.000	0.000	0.000	0.000	0.000
135	B	151	SER	0	-0.085	-0.078	62.218	0.000	0.000	0.000	0.000	0.000	0.000
136	B	152	TYR	0	-0.119	-0.100	55.739	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	153	ASP	-1	-0.812	-0.903	59.950	0.016	0.016	0.000	0.000	0.000	0.000
138	B	154	SER	0	-0.116	-0.064	61.725	0.000	0.000	0.000	0.000	0.000	0.000
139	B	155	ILE	0	-0.076	-0.063	57.205	0.000	0.000	0.000	0.000	0.000	0.000
140	B	156	ASN	0	0.124	0.073	56.802	0.002	0.002	0.000	0.000	0.000	0.000
141	B	157	PRO	0	-0.046	-0.015	52.876	0.000	0.000	0.000	0.000	0.000	0.000
142	B	158	ASP	-1	-0.802	-0.898	54.028	0.026	0.026	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.038	-0.008	56.680	0.000	0.000	0.000	0.000	0.000	0.000
144	B	160	ILE	0	-0.097	-0.039	58.113	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	161	LYS	1	0.976	0.993	60.163	-0.017	-0.017	0.000	0.000	0.000	0.000
146	B	162	ASP	-1	-0.887	-0.933	61.827	0.018	0.018	0.000	0.000	0.000	0.000
147	B	163	LYS	1	0.919	0.950	54.079	-0.024	-0.024	0.000	0.000	0.000	0.000
148	B	164	ARG	1	0.937	0.956	57.127	-0.022	-0.022	0.000	0.000	0.000	0.000
149	B	165	SER	0	0.058	0.037	59.901	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	166	PRO	0	0.020	0.008	62.224	0.000	0.000	0.000	0.000	0.000	0.000
151	B	167	GLU	-1	-0.946	-0.978	62.237	0.013	0.013	0.000	0.000	0.000	0.000
152	B	168	GLY	0	0.095	0.039	61.486	0.000	0.000	0.000	0.000	0.000	0.000
153	B	169	LYS	1	0.918	0.961	57.091	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	170	LYS	1	0.895	0.950	57.020	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	171	LYS	1	0.936	0.987	58.205	-0.013	-0.013	0.000	0.000	0.000	0.000
156	B	172	TYR	0	0.081	0.033	50.496	0.000	0.000	0.000	0.000	0.000	0.000
157	B	173	ARG	1	0.939	0.957	52.578	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	174	GLN	0	-0.055	-0.032	53.345	0.000	0.000	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.092	0.060	54.719	0.000	0.000	0.000	0.000	0.000	0.000
160	B	176	MET	0	-0.037	-0.010	48.844	0.001	0.001	0.000	0.000	0.000	0.000
161	B	177	LYS	1	0.915	0.943	49.476	-0.017	-0.017	0.000	0.000	0.000	0.000
162	B	178	THR	0	-0.055	-0.009	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	179	ILE	0	0.072	0.036	47.281	0.001	0.001	0.000	0.000	0.000	0.000
164	B	180	PHE	0	0.036	0.006	48.928	0.001	0.001	0.000	0.000	0.000	0.000
165	B	181	GLY	0	-0.047	-0.017	49.549	0.001	0.001	0.000	0.000	0.000	0.000
166	B	182	TRP	0	-0.041	-0.017	41.420	0.002	0.002	0.000	0.000	0.000	0.000
167	B	183	PHE	0	0.059	0.021	44.520	0.002	0.002	0.000	0.000	0.000	0.000
168	B	184	ARG	1	0.840	0.904	45.455	-0.024	-0.024	0.000	0.000	0.000	0.000
169	B	185	TRP	0	-0.037	0.012	36.565	0.002	0.002	0.000	0.000	0.000	0.000
170	B	186	THR	0	-0.001	0.000	39.400	0.002	0.002	0.000	0.000	0.000	0.000
171	B	187	GLY	0	0.114	0.059	37.197	0.003	0.003	0.000	0.000	0.000	0.000
172	B	188	LEU	0	-0.052	-0.032	34.757	0.003	0.003	0.000	0.000	0.000	0.000
173	B	189	LYS	1	0.893	0.948	38.206	-0.046	-0.046	0.000	0.000	0.000	0.000
174	B	190	PRO	0	0.090	0.036	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	191	GLY	0	0.014	0.010	41.142	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	192	LYS	1	0.830	0.909	44.417	-0.031	-0.031	0.000	0.000	0.000	0.000
177	B	193	GLU	-1	-0.800	-0.889	41.681	0.037	0.037	0.000	0.000	0.000	0.000
178	B	194	PHE	0	0.004	0.007	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	195	PRO	0	-0.071	-0.049	44.014	0.001	0.001	0.000	0.000	0.000	0.000
180	B	196	HIS	0	0.059	0.035	40.627	0.000	0.000	0.000	0.000	0.000	0.000
181	B	197	GLY	0	0.027	0.003	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	198	ASP	-1	-0.824	-0.909	35.747	0.031	0.031	0.000	0.000	0.000	0.000
183	B	199	SER	0	0.010	0.003	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	200	LEU	0	-0.024	-0.007	38.551	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	201	ALA	0	-0.001	-0.005	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	202	SER	0	0.045	0.021	34.864	0.000	0.000	0.000	0.000	0.000	0.000
187	B	203	LEU	0	0.005	0.025	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	204	PHE	0	-0.022	-0.017	39.656	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	205	SER	0	0.014	0.006	34.678	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	206	GLU	-1	-0.911	-0.961	32.513	0.016	0.016	0.000	0.000	0.000	0.000
191	B	207	GLU	-1	-0.938	-0.981	36.000	0.000	0.000	0.000	0.000	0.000	0.000
192	B	208	ILE	0	-0.040	-0.018	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	209	TYR	0	-0.038	-0.037	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	210	PRO	0	0.031	0.026	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	211	PHE	0	-0.038	-0.032	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	212	CYS	0	-0.001	0.031	41.769	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	213	VAL	0	0.063	0.012	44.809	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	214	LYS	1	0.873	0.947	40.513	0.008	0.008	0.000	0.000	0.000	0.000
199	B	215	TYR	0	0.067	0.034	42.913	0.000	0.000	0.000	0.000	0.000	0.000
200	B	216	TYR	0	0.040	0.023	47.800	0.000	0.000	0.000	0.000	0.000	0.000
201	B	217	ALA	0	-0.015	-0.015	49.334	0.000	0.000	0.000	0.000	0.000	0.000
202	B	218	GLU	-1	-0.980	-0.988	48.114	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	219	ALA	0	0.021	0.014	51.233	0.000	0.000	0.000	0.000	0.000	0.000
204	B	220	GLN	0	-0.068	-0.008	53.725	0.001	0.001	0.000	0.000	0.000	0.000
205	B	221	ARG	1	0.898	0.955	51.673	0.008	0.008	0.000	0.000	0.000	0.000

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