FMO DATABASE

FMODB ID: 43MMN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2460014.997501
FMO2-HF: Nuclear repulsion	2375816.077642
FMO2-HF: Total energy	-84198.919859
FMO2-MP2: Total energy	-84447.273192

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.
-2.062	0.079	0.052	-0.861	-1.334	0

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 : 0.001 / q_NPA : -0.013

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	0.046	0.023	3.869	-1.216	0.058	-0.001	-0.578	-0.696	0.001
4	B	20	LYS	1	0.738	0.846	2.913	1.221	2.088	0.053	-0.283	-0.638	-0.001
5	B	21	CYS	0	0.014	0.004	4.841	0.462	0.462	0.000	0.000	0.000	0.000
6	B	22	GLU	-1	-0.931	-0.959	6.767	-0.099	-0.099	0.000	0.000	0.000	0.000
7	B	23	GLU	-1	-0.804	-0.877	8.023	-0.792	-0.792	0.000	0.000	0.000	0.000
8	B	24	GLU	-1	-0.930	-0.966	7.226	-1.400	-1.400	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.009	-0.003	10.706	0.158	0.158	0.000	0.000	0.000	0.000
10	B	26	ASP	-1	-0.905	-0.949	12.820	-0.223	-0.223	0.000	0.000	0.000	0.000
11	B	27	ALA	0	-0.033	-0.017	13.852	0.070	0.070	0.000	0.000	0.000	0.000
12	B	28	ILE	0	0.003	-0.006	13.414	0.065	0.065	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.918	-0.958	16.668	-0.215	-0.215	0.000	0.000	0.000	0.000
14	B	30	ARG	1	0.851	0.922	18.605	0.224	0.224	0.000	0.000	0.000	0.000
15	B	31	GLU	-1	-0.959	-0.970	18.729	-0.273	-0.273	0.000	0.000	0.000	0.000
16	B	32	VAL	0	-0.008	-0.017	20.438	0.034	0.034	0.000	0.000	0.000	0.000
17	B	33	GLU	-1	-0.822	-0.871	22.728	-0.115	-0.115	0.000	0.000	0.000	0.000
18	B	34	LEU	0	0.021	0.011	24.080	0.019	0.019	0.000	0.000	0.000	0.000
19	B	35	TYR	0	0.031	0.023	24.915	0.024	0.024	0.000	0.000	0.000	0.000
20	B	36	ARG	1	0.805	0.864	25.930	0.147	0.147	0.000	0.000	0.000	0.000
21	B	37	LEU	0	0.012	0.007	28.225	0.012	0.012	0.000	0.000	0.000	0.000
22	B	38	ASN	0	-0.033	-0.032	28.381	0.016	0.016	0.000	0.000	0.000	0.000
23	B	39	LYS	1	0.839	0.922	29.901	0.123	0.123	0.000	0.000	0.000	0.000
24	B	40	MET	0	-0.012	-0.001	32.620	0.007	0.007	0.000	0.000	0.000	0.000
25	B	41	LYS	1	0.927	0.974	34.447	0.084	0.084	0.000	0.000	0.000	0.000
26	B	42	PRO	0	-0.006	0.000	35.764	0.006	0.006	0.000	0.000	0.000	0.000
27	B	43	VAL	0	0.037	0.012	37.436	0.005	0.005	0.000	0.000	0.000	0.000
28	B	44	TYR	0	0.026	0.004	35.581	0.005	0.005	0.000	0.000	0.000	0.000
29	B	45	GLU	-1	-0.811	-0.888	39.888	-0.066	-0.066	0.000	0.000	0.000	0.000
30	B	46	LYS	1	0.792	0.888	41.518	0.067	0.067	0.000	0.000	0.000	0.000
31	B	47	ARG	1	0.767	0.874	41.560	0.058	0.058	0.000	0.000	0.000	0.000
32	B	48	ASP	-1	-0.726	-0.850	43.168	-0.053	-0.053	0.000	0.000	0.000	0.000
33	B	49	ALA	0	-0.006	0.003	45.977	0.002	0.002	0.000	0.000	0.000	0.000
34	B	50	TYR	0	-0.010	-0.002	47.593	0.001	0.001	0.000	0.000	0.000	0.000
35	B	51	ILE	0	-0.069	-0.028	45.915	0.002	0.002	0.000	0.000	0.000	0.000
36	B	52	ASP	-1	-0.909	-0.954	49.967	-0.040	-0.040	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.973	-0.978	51.973	-0.035	-0.035	0.000	0.000	0.000	0.000
38	B	54	ILE	0	-0.087	-0.037	51.653	0.002	0.002	0.000	0.000	0.000	0.000
39	B	55	ALA	0	-0.010	-0.015	54.745	0.000	0.000	0.000	0.000	0.000	0.000
40	B	56	GLU	-1	-0.877	-0.942	56.336	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	57	PHE	0	0.018	-0.004	47.300	0.000	0.000	0.000	0.000	0.000	0.000
42	B	58	TRP	0	0.054	0.007	44.266	0.000	0.000	0.000	0.000	0.000	0.000
43	B	59	LYS	1	0.845	0.949	50.845	0.024	0.024	0.000	0.000	0.000	0.000
44	B	60	ILE	0	0.017	0.014	52.908	0.001	0.001	0.000	0.000	0.000	0.000
45	B	61	VAL	0	-0.010	-0.007	46.887	0.000	0.000	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.044	-0.035	47.080	0.000	0.000	0.000	0.000	0.000	0.000
47	B	63	SER	0	-0.081	-0.043	50.149	0.002	0.002	0.000	0.000	0.000	0.000
48	B	64	GLN	0	-0.079	-0.039	49.843	0.002	0.002	0.000	0.000	0.000	0.000
49	B	65	HIS	0	-0.058	-0.036	42.872	0.002	0.002	0.000	0.000	0.000	0.000
50	B	66	VAL	0	0.028	0.004	45.592	0.001	0.001	0.000	0.000	0.000	0.000
51	B	67	SER	0	-0.024	-0.004	42.729	0.002	0.002	0.000	0.000	0.000	0.000
52	B	68	PHE	0	0.066	0.021	45.675	0.001	0.001	0.000	0.000	0.000	0.000
53	B	69	ALA	0	0.036	0.009	46.763	0.001	0.001	0.000	0.000	0.000	0.000
54	B	70	ASN	0	-0.090	-0.039	47.304	0.003	0.003	0.000	0.000	0.000	0.000
55	B	71	TYR	0	-0.039	-0.011	41.623	0.001	0.001	0.000	0.000	0.000	0.000
56	B	72	ILE	0	-0.048	-0.005	47.559	0.000	0.000	0.000	0.000	0.000	0.000
57	B	73	ARG	1	0.876	0.931	50.777	0.016	0.016	0.000	0.000	0.000	0.000
58	B	74	ALA	0	0.063	0.022	54.512	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.061	-0.046	57.308	0.000	0.000	0.000	0.000	0.000	0.000
60	B	76	ASP	-1	-0.725	-0.847	52.945	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	77	PHE	0	0.048	0.023	52.708	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	78	LYS	1	0.897	0.952	56.169	0.017	0.017	0.000	0.000	0.000	0.000
63	B	79	TYR	0	-0.034	-0.040	55.534	0.000	0.000	0.000	0.000	0.000	0.000
64	B	80	ILE	0	0.016	0.012	51.267	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	81	ASP	-1	-0.823	-0.907	53.799	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	82	THR	0	-0.104	-0.058	56.079	0.000	0.000	0.000	0.000	0.000	0.000
67	B	83	ILE	0	-0.049	-0.011	49.754	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	84	ASP	-1	-0.791	-0.869	53.012	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	85	LYS	1	0.921	0.957	47.952	0.040	0.040	0.000	0.000	0.000	0.000
70	B	86	ILE	0	-0.023	-0.011	44.058	0.001	0.001	0.000	0.000	0.000	0.000
71	B	87	LYS	1	0.791	0.894	39.636	0.064	0.064	0.000	0.000	0.000	0.000
72	B	88	VAL	0	-0.011	0.005	36.891	0.002	0.002	0.000	0.000	0.000	0.000
73	B	89	GLU	-1	-0.844	-0.896	36.825	-0.070	-0.070	0.000	0.000	0.000	0.000
74	B	90	TRP	0	0.041	-0.004	31.297	0.004	0.004	0.000	0.000	0.000	0.000
75	B	91	LEU	0	-0.002	-0.005	31.398	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	92	ALA	0	-0.004	0.004	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	93	LEU	0	-0.057	-0.029	27.890	-0.010	-0.010	0.000	0.000	0.000	0.000
78	B	94	GLU	-1	-0.968	-0.978	30.508	-0.088	-0.088	0.000	0.000	0.000	0.000
79	B	95	SER	0	-0.058	-0.048	27.837	0.003	0.003	0.000	0.000	0.000	0.000
80	B	96	GLU	-1	-0.860	-0.932	23.003	-0.144	-0.144	0.000	0.000	0.000	0.000
81	B	97	MET	0	-0.078	-0.036	23.948	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	98	TYR	0	-0.034	0.013	25.811	0.012	0.012	0.000	0.000	0.000	0.000
83	B	99	ASP	-1	-0.732	-0.848	24.567	-0.137	-0.137	0.000	0.000	0.000	0.000
84	B	100	THR	0	0.007	-0.013	24.229	0.006	0.006	0.000	0.000	0.000	0.000
85	B	101	ARG	1	0.754	0.841	24.487	0.106	0.106	0.000	0.000	0.000	0.000
86	B	102	ASP	-1	-0.789	-0.879	28.811	-0.081	-0.081	0.000	0.000	0.000	0.000
87	B	103	PHE	0	-0.002	-0.005	30.851	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	104	SER	0	-0.028	-0.017	34.344	0.003	0.003	0.000	0.000	0.000	0.000
89	B	105	ILE	0	-0.018	0.003	37.993	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	106	THR	0	-0.046	-0.036	41.091	0.002	0.002	0.000	0.000	0.000	0.000
91	B	107	PHE	0	0.030	0.007	44.146	0.000	0.000	0.000	0.000	0.000	0.000
92	B	108	HIS	1	0.736	0.807	47.622	0.032	0.032	0.000	0.000	0.000	0.000
93	B	109	PHE	0	0.005	0.003	50.089	0.000	0.000	0.000	0.000	0.000	0.000
94	B	110	HIS	0	0.067	0.025	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	111	GLY	0	0.000	0.007	57.590	0.001	0.001	0.000	0.000	0.000	0.000
96	B	112	ILE	0	-0.061	-0.047	59.150	0.000	0.000	0.000	0.000	0.000	0.000
97	B	113	GLU	-1	-0.895	-0.946	62.537	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	114	GLY	0	0.006	0.003	65.385	0.001	0.001	0.000	0.000	0.000	0.000
99	B	115	ASP	-1	-0.804	-0.853	62.678	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	116	PHE	0	-0.022	-0.027	54.385	0.000	0.000	0.000	0.000	0.000	0.000
101	B	117	LYS	1	0.845	0.926	57.849	0.023	0.023	0.000	0.000	0.000	0.000
102	B	118	GLU	-1	-0.827	-0.879	56.141	-0.030	-0.030	0.000	0.000	0.000	0.000
103	B	119	GLN	0	0.012	0.009	52.997	0.000	0.000	0.000	0.000	0.000	0.000
104	B	120	GLN	0	0.020	0.005	48.513	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	121	VAL	0	-0.029	-0.005	46.597	0.000	0.000	0.000	0.000	0.000	0.000
106	B	122	THR	0	0.035	0.020	41.567	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	123	LYS	1	0.772	0.902	40.740	0.038	0.038	0.000	0.000	0.000	0.000
108	B	124	VAL	0	0.042	0.025	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	125	PHE	0	-0.023	-0.011	35.472	0.006	0.006	0.000	0.000	0.000	0.000
110	B	126	GLN	0	0.069	0.041	31.114	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	127	ILE	0	0.001	0.008	26.028	0.009	0.009	0.000	0.000	0.000	0.000
112	B	128	LYS	1	0.781	0.888	28.351	0.051	0.051	0.000	0.000	0.000	0.000
113	B	129	LYS	1	0.904	0.939	21.086	0.103	0.103	0.000	0.000	0.000	0.000
114	B	130	GLY	0	-0.016	-0.006	26.666	0.002	0.002	0.000	0.000	0.000	0.000
115	B	131	LYS	1	0.709	0.840	27.905	0.030	0.030	0.000	0.000	0.000	0.000
116	B	132	ASP	-1	-0.775	-0.875	26.196	-0.038	-0.038	0.000	0.000	0.000	0.000
117	B	133	ASP	-1	-0.875	-0.932	24.862	0.018	0.018	0.000	0.000	0.000	0.000
118	B	134	GLN	0	-0.120	-0.087	18.409	0.001	0.001	0.000	0.000	0.000	0.000
119	B	135	GLU	-1	-0.797	-0.871	17.949	-0.018	-0.018	0.000	0.000	0.000	0.000
120	B	136	ASP	-1	-0.881	-0.914	20.880	-0.092	-0.092	0.000	0.000	0.000	0.000
121	B	137	GLY	0	-0.001	-0.006	23.643	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	138	ILE	0	-0.032	-0.021	26.470	0.005	0.005	0.000	0.000	0.000	0.000
123	B	139	LEU	0	0.031	0.026	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	140	THR	0	-0.097	-0.053	32.453	0.007	0.007	0.000	0.000	0.000	0.000
125	B	141	SER	0	-0.001	-0.037	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	142	GLU	-1	-0.890	-0.938	36.341	-0.044	-0.044	0.000	0.000	0.000	0.000
127	B	143	PRO	0	-0.070	-0.042	40.138	0.000	0.000	0.000	0.000	0.000	0.000
128	B	144	VAL	0	0.013	0.018	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.053	-0.031	45.852	0.002	0.002	0.000	0.000	0.000	0.000
130	B	146	ILE	0	0.023	0.023	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	147	GLU	-1	-0.857	-0.920	51.672	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	148	TRP	0	-0.017	-0.032	51.875	0.001	0.001	0.000	0.000	0.000	0.000
133	B	149	PRO	0	0.018	0.018	56.523	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	GLN	0	0.025	0.015	59.739	0.001	0.001	0.000	0.000	0.000	0.000
135	B	151	SER	0	-0.071	-0.059	62.392	0.001	0.001	0.000	0.000	0.000	0.000
136	B	152	TYR	0	-0.099	-0.086	55.783	0.001	0.001	0.000	0.000	0.000	0.000
137	B	153	ASP	-1	-0.753	-0.882	59.962	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	154	SER	0	-0.093	-0.044	61.792	0.001	0.001	0.000	0.000	0.000	0.000
139	B	155	ILE	0	-0.079	-0.059	57.019	0.001	0.001	0.000	0.000	0.000	0.000
140	B	156	ASN	0	0.066	0.058	56.867	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	157	PRO	0	-0.020	-0.005	52.653	0.001	0.001	0.000	0.000	0.000	0.000
142	B	158	ASP	-1	-0.771	-0.846	53.851	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.018	0.007	56.594	0.001	0.001	0.000	0.000	0.000	0.000
144	B	160	ILE	0	-0.049	-0.017	57.640	0.001	0.001	0.000	0.000	0.000	0.000
145	B	161	LYS	1	0.954	0.978	59.798	0.012	0.012	0.000	0.000	0.000	0.000
146	B	162	ASP	-1	-0.850	-0.924	60.967	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	163	LYS	1	0.866	0.921	54.706	0.014	0.014	0.000	0.000	0.000	0.000
148	B	164	ARG	1	0.980	0.993	57.388	0.006	0.006	0.000	0.000	0.000	0.000
149	B	165	SER	0	0.044	0.033	59.718	0.001	0.001	0.000	0.000	0.000	0.000
150	B	166	PRO	0	0.020	0.005	61.651	0.000	0.000	0.000	0.000	0.000	0.000
151	B	167	GLU	-1	-0.811	-0.881	62.992	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	168	GLY	0	0.047	0.016	61.205	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	169	LYS	1	0.895	0.932	57.314	0.004	0.004	0.000	0.000	0.000	0.000
154	B	170	LYS	1	0.799	0.883	57.042	0.006	0.006	0.000	0.000	0.000	0.000
155	B	171	LYS	1	0.935	0.979	58.607	0.010	0.010	0.000	0.000	0.000	0.000
156	B	172	TYR	0	0.071	0.026	50.738	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	173	ARG	1	0.923	0.957	52.482	0.007	0.007	0.000	0.000	0.000	0.000
158	B	174	GLN	0	-0.023	-0.008	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.100	0.057	54.392	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	176	MET	0	-0.055	-0.024	48.454	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	177	LYS	1	0.901	0.944	49.227	0.013	0.013	0.000	0.000	0.000	0.000
162	B	178	THR	0	-0.038	-0.005	51.007	0.000	0.000	0.000	0.000	0.000	0.000
163	B	179	ILE	0	0.052	0.022	47.525	0.000	0.000	0.000	0.000	0.000	0.000
164	B	180	PHE	0	0.029	0.009	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	181	GLY	0	-0.035	-0.015	49.223	0.000	0.000	0.000	0.000	0.000	0.000
166	B	182	TRP	0	-0.058	-0.016	41.362	0.000	0.000	0.000	0.000	0.000	0.000
167	B	183	PHE	0	0.089	0.028	44.364	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	184	ARG	1	0.773	0.842	45.097	0.020	0.020	0.000	0.000	0.000	0.000
169	B	185	TRP	0	-0.037	0.009	36.548	0.000	0.000	0.000	0.000	0.000	0.000
170	B	186	THR	0	-0.024	-0.031	39.215	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	187	GLY	0	0.145	0.078	37.156	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	188	LEU	0	-0.055	-0.037	35.047	0.001	0.001	0.000	0.000	0.000	0.000
173	B	189	LYS	1	0.838	0.920	38.093	0.027	0.027	0.000	0.000	0.000	0.000
174	B	190	PRO	0	0.106	0.042	38.435	0.000	0.000	0.000	0.000	0.000	0.000
175	B	191	GLY	0	0.011	0.008	41.224	0.002	0.002	0.000	0.000	0.000	0.000
176	B	192	LYS	1	0.789	0.886	44.382	0.009	0.009	0.000	0.000	0.000	0.000
177	B	193	GLU	-1	-0.744	-0.832	41.040	-0.025	-0.025	0.000	0.000	0.000	0.000
178	B	194	PHE	0	0.022	0.015	44.074	0.002	0.002	0.000	0.000	0.000	0.000
179	B	195	PRO	0	-0.067	-0.054	43.710	0.000	0.000	0.000	0.000	0.000	0.000
180	B	196	HIS	0	0.061	0.037	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	197	GLY	0	0.037	0.015	40.949	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	198	ASP	-1	-0.787	-0.881	35.849	-0.033	-0.033	0.000	0.000	0.000	0.000
183	B	199	SER	0	0.010	-0.010	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	200	LEU	0	-0.038	-0.006	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	201	ALA	0	-0.015	-0.009	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	202	SER	0	0.039	-0.009	33.957	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	203	LEU	0	-0.068	-0.015	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	204	PHE	0	0.016	-0.014	39.801	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	SER	0	0.006	0.000	35.372	0.000	0.000	0.000	0.000	0.000	0.000
190	B	206	GLU	-1	-0.873	-0.918	33.174	-0.068	-0.068	0.000	0.000	0.000	0.000
191	B	207	GLU	-1	-0.846	-0.910	36.049	-0.040	-0.040	0.000	0.000	0.000	0.000
192	B	208	ILE	0	-0.042	-0.019	39.458	0.000	0.000	0.000	0.000	0.000	0.000
193	B	209	TYR	0	-0.022	-0.056	38.724	0.000	0.000	0.000	0.000	0.000	0.000
194	B	210	PRO	0	0.028	0.023	36.918	0.000	0.000	0.000	0.000	0.000	0.000
195	B	211	PHE	0	-0.039	-0.033	36.052	0.000	0.000	0.000	0.000	0.000	0.000
196	B	212	CYS	0	-0.010	0.037	41.841	0.002	0.002	0.000	0.000	0.000	0.000
197	B	213	VAL	0	0.053	0.008	44.926	0.002	0.002	0.000	0.000	0.000	0.000
198	B	214	LYS	1	0.879	0.953	40.506	0.052	0.052	0.000	0.000	0.000	0.000
199	B	215	TYR	0	0.032	0.001	42.271	0.001	0.001	0.000	0.000	0.000	0.000
200	B	216	TYR	0	0.016	0.011	47.932	0.002	0.002	0.000	0.000	0.000	0.000
201	B	217	ALA	0	-0.020	-0.022	49.080	0.002	0.002	0.000	0.000	0.000	0.000
202	B	218	GLU	-1	-0.952	-0.963	48.445	-0.030	-0.030	0.000	0.000	0.000	0.000
203	B	219	ALA	0	0.030	0.010	51.170	0.002	0.002	0.000	0.000	0.000	0.000
204	B	220	GLN	0	-0.064	-0.001	53.721	0.001	0.001	0.000	0.000	0.000	0.000
205	B	221	ARG	1	0.896	0.950	52.202	0.029	0.029	0.000	0.000	0.000	0.000

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