FMO DATABASE

FMODB ID: K9Z73

Calculation Name: 4FCZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q88P91

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	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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1881265.012775
FMO2-HF: Nuclear repulsion	1809830.813205
FMO2-HF: Total energy	-71434.19957
FMO2-MP2: Total energy	-71642.958145

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:22:ALA)

Summations of interaction energy for fragment #1(B:22:ALA)

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.
-5.787	-8.592	17.047	-6.929	-7.312	-0.023

Interaction energy analysis for fragmet #1(B:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	24	GLN	0	-0.033	0.007	3.268	-2.107	0.873	-0.011	-1.514	-1.454	0.005
4	B	25	THR	0	-0.007	-0.024	5.271	-0.624	-0.624	0.000	0.000	0.000	0.000
5	B	26	PRO	0	0.041	-0.001	8.047	0.154	0.154	0.000	0.000	0.000	0.000
6	B	27	HIS	0	0.021	0.003	9.829	0.146	0.146	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.835	-0.917	8.433	-1.279	-1.279	0.000	0.000	0.000	0.000
8	B	29	VAL	0	0.014	0.034	6.335	0.108	0.108	0.000	0.000	0.000	0.000
9	B	30	VAL	0	-0.008	0.018	9.476	0.187	0.187	0.000	0.000	0.000	0.000
10	B	31	GLN	0	0.027	0.032	13.087	0.088	0.088	0.000	0.000	0.000	0.000
11	B	32	SER	0	0.023	0.005	10.501	0.022	0.022	0.000	0.000	0.000	0.000
12	B	33	THR	0	0.055	0.018	11.272	0.083	0.083	0.000	0.000	0.000	0.000
13	B	34	THR	0	-0.040	-0.045	13.489	0.075	0.075	0.000	0.000	0.000	0.000
14	B	35	ASN	0	-0.055	-0.037	16.061	0.042	0.042	0.000	0.000	0.000	0.000
15	B	36	GLU	-1	-0.923	-0.956	12.447	-0.138	-0.138	0.000	0.000	0.000	0.000
16	B	37	LEU	0	-0.001	0.007	16.311	0.036	0.036	0.000	0.000	0.000	0.000
17	B	38	LEU	0	0.022	-0.011	18.283	0.026	0.026	0.000	0.000	0.000	0.000
18	B	39	GLY	0	-0.068	-0.024	20.205	0.016	0.016	0.000	0.000	0.000	0.000
19	B	40	ASP	-1	-0.776	-0.852	19.984	-0.026	-0.026	0.000	0.000	0.000	0.000
20	B	41	LEU	0	0.018	0.001	21.832	0.014	0.014	0.000	0.000	0.000	0.000
21	B	42	LYS	1	0.946	0.969	24.509	0.086	0.086	0.000	0.000	0.000	0.000
22	B	43	ALA	0	-0.043	-0.019	24.881	0.006	0.006	0.000	0.000	0.000	0.000
23	B	44	ASN	0	-0.004	0.006	23.894	0.012	0.012	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.858	0.943	27.488	0.058	0.058	0.000	0.000	0.000	0.000
25	B	46	GLU	-1	-0.850	-0.961	29.372	-0.029	-0.029	0.000	0.000	0.000	0.000
26	B	47	GLN	0	-0.002	0.000	27.921	0.001	0.001	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.042	-0.038	22.894	0.009	0.009	0.000	0.000	0.000	0.000
28	B	49	LYS	1	0.783	0.891	29.381	0.041	0.041	0.000	0.000	0.000	0.000
29	B	50	SER	0	-0.024	0.000	32.639	0.002	0.002	0.000	0.000	0.000	0.000
30	B	51	ASN	0	-0.032	-0.018	30.562	0.005	0.005	0.000	0.000	0.000	0.000
31	B	52	PRO	0	0.073	0.022	29.328	0.000	0.000	0.000	0.000	0.000	0.000
32	B	53	ASN	0	0.019	0.012	27.681	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	54	ALA	0	0.085	0.052	25.813	0.002	0.002	0.000	0.000	0.000	0.000
34	B	55	PHE	0	-0.002	0.005	24.320	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	56	TYR	0	-0.009	-0.071	23.467	-0.012	-0.012	0.000	0.000	0.000	0.000
36	B	57	ASP	-1	-0.919	-0.947	21.766	0.049	0.049	0.000	0.000	0.000	0.000
37	B	58	SER	0	-0.013	-0.010	19.862	0.010	0.010	0.000	0.000	0.000	0.000
38	B	59	LEU	0	-0.002	0.003	18.520	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	60	ASN	0	-0.052	-0.048	17.665	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.823	0.894	15.957	0.020	0.020	0.000	0.000	0.000	0.000
41	B	62	ILE	0	-0.032	-0.009	14.173	0.006	0.006	0.000	0.000	0.000	0.000
42	B	63	LEU	0	-0.007	-0.014	13.134	-0.045	-0.045	0.000	0.000	0.000	0.000
43	B	64	GLY	0	-0.013	0.008	13.099	-0.028	-0.028	0.000	0.000	0.000	0.000
44	B	65	PRO	0	0.026	0.012	9.184	0.031	0.031	0.000	0.000	0.000	0.000
45	B	66	VAL	0	0.023	0.021	8.045	-0.016	-0.016	0.000	0.000	0.000	0.000
46	B	67	VAL	0	-0.002	0.005	9.813	-0.087	-0.087	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.828	-0.916	11.726	0.120	0.120	0.000	0.000	0.000	0.000
48	B	69	ALA	0	0.044	0.015	13.013	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	70	ASP	-1	-0.821	-0.910	15.807	0.147	0.147	0.000	0.000	0.000	0.000
50	B	71	GLY	0	-0.043	-0.034	15.832	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	72	ILE	0	-0.059	-0.024	15.943	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	73	SER	0	0.011	-0.012	18.792	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	74	ARG	1	0.869	0.945	15.920	-0.093	-0.093	0.000	0.000	0.000	0.000
54	B	75	SER	0	-0.063	-0.012	20.982	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	76	ILE	0	-0.044	-0.006	22.784	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	77	MET	0	0.029	0.027	25.132	0.003	0.003	0.000	0.000	0.000	0.000
57	B	78	THR	0	0.001	-0.001	25.593	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	79	VAL	0	0.111	0.048	23.495	0.008	0.008	0.000	0.000	0.000	0.000
59	B	80	LYS	1	0.891	0.945	25.755	0.005	0.005	0.000	0.000	0.000	0.000
60	B	81	TYR	0	0.033	-0.025	29.082	0.005	0.005	0.000	0.000	0.000	0.000
61	B	82	SER	0	0.089	0.041	24.367	0.002	0.002	0.000	0.000	0.000	0.000
62	B	83	ARG	1	0.876	0.946	25.927	-0.049	-0.049	0.000	0.000	0.000	0.000
63	B	84	LYS	1	0.820	0.915	27.688	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	85	ALA	0	0.024	0.029	26.970	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	86	THR	0	0.027	0.014	27.328	0.009	0.009	0.000	0.000	0.000	0.000
66	B	87	PRO	0	0.067	0.017	24.481	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	88	GLU	-1	-0.902	-0.939	25.729	0.079	0.079	0.000	0.000	0.000	0.000
68	B	89	GLN	0	-0.017	-0.015	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	90	MET	0	-0.019	-0.011	22.498	-0.013	-0.013	0.000	0.000	0.000	0.000
70	B	91	GLN	0	-0.015	-0.018	22.681	0.002	0.002	0.000	0.000	0.000	0.000
71	B	92	ARG	1	0.784	0.859	24.518	-0.048	-0.048	0.000	0.000	0.000	0.000
72	B	93	PHE	0	0.010	0.006	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	94	GLN	0	-0.006	-0.021	19.319	-0.012	-0.012	0.000	0.000	0.000	0.000
74	B	95	GLU	-1	-0.787	-0.857	23.457	0.039	0.039	0.000	0.000	0.000	0.000
75	B	96	ASN	0	0.001	-0.016	25.210	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	97	PHE	0	-0.022	-0.010	22.147	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	98	LYS	1	0.895	0.957	19.827	-0.065	-0.065	0.000	0.000	0.000	0.000
78	B	99	ARG	1	0.885	0.947	23.938	-0.036	-0.036	0.000	0.000	0.000	0.000
79	B	100	SER	0	0.032	0.012	27.129	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	101	LEU	0	-0.048	-0.004	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	102	MET	0	0.002	0.018	24.954	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	103	GLN	0	-0.030	0.003	26.672	0.000	0.000	0.000	0.000	0.000	0.000
83	B	104	PHE	0	-0.019	-0.027	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	105	TYR	0	-0.010	-0.016	26.610	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	106	GLY	0	0.039	0.028	26.689	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	107	ASN	0	-0.024	-0.020	27.695	0.000	0.000	0.000	0.000	0.000	0.000
87	B	108	ALA	0	-0.004	-0.002	28.989	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	109	LEU	0	0.012	0.009	22.764	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	110	LEU	0	0.078	0.046	26.994	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	111	GLU	-1	-0.865	-0.898	28.759	-0.047	-0.047	0.000	0.000	0.000	0.000
91	B	112	TYR	0	-0.012	-0.019	26.049	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	113	ASN	0	-0.039	-0.008	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	114	ASN	0	-0.018	0.000	29.254	0.003	0.003	0.000	0.000	0.000	0.000
94	B	115	GLN	0	0.056	0.016	27.078	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	116	GLY	0	0.012	0.010	26.834	0.003	0.003	0.000	0.000	0.000	0.000
96	B	117	ILE	0	0.001	0.015	20.644	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	118	THR	0	0.007	0.007	22.430	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	119	VAL	0	0.035	0.021	15.809	0.008	0.008	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.872	-0.917	19.294	-0.260	-0.260	0.000	0.000	0.000	0.000
100	B	121	PRO	0	0.027	0.006	18.305	-0.037	-0.037	0.000	0.000	0.000	0.000
101	B	122	ALA	0	0.033	0.035	14.733	0.038	0.038	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.802	0.894	16.724	0.399	0.399	0.000	0.000	0.000	0.000
103	B	124	ALA	0	0.058	0.034	15.190	-0.060	-0.060	0.000	0.000	0.000	0.000
104	B	125	ASP	-1	-0.901	-0.958	10.728	-0.987	-0.987	0.000	0.000	0.000	0.000
105	B	126	ASP	-1	-0.831	-0.919	13.454	-0.396	-0.396	0.000	0.000	0.000	0.000
106	B	127	GLY	0	0.008	0.018	9.618	0.067	0.067	0.000	0.000	0.000	0.000
107	B	128	LYS	1	0.759	0.873	9.310	0.199	0.199	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.908	0.943	10.972	0.297	0.297	0.000	0.000	0.000	0.000
109	B	130	ALA	0	0.061	0.027	11.483	-0.047	-0.047	0.000	0.000	0.000	0.000
110	B	131	SER	0	-0.065	-0.068	13.356	0.070	0.070	0.000	0.000	0.000	0.000
111	B	132	VAL	0	-0.007	0.011	13.162	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	133	GLY	0	0.001	0.012	16.416	0.038	0.038	0.000	0.000	0.000	0.000
113	B	134	MET	0	0.009	0.002	18.314	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	135	LYS	1	0.829	0.897	21.254	0.241	0.241	0.000	0.000	0.000	0.000
115	B	136	VAL	0	0.042	0.020	23.862	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	137	THR	0	-0.069	-0.053	26.035	0.012	0.012	0.000	0.000	0.000	0.000
117	B	138	GLY	0	0.023	0.004	29.233	0.003	0.003	0.000	0.000	0.000	0.000
118	B	139	ASN	0	-0.032	-0.027	31.330	0.000	0.000	0.000	0.000	0.000	0.000
119	B	140	ASN	0	0.010	0.005	34.012	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	141	GLY	0	0.067	0.034	34.676	0.002	0.002	0.000	0.000	0.000	0.000
121	B	142	ALA	0	-0.077	-0.018	34.261	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	143	VAL	0	0.004	0.003	28.733	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	144	TYR	0	0.001	0.006	27.896	0.006	0.006	0.000	0.000	0.000	0.000
124	B	145	PRO	0	-0.042	-0.014	25.766	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	146	VAL	0	-0.004	-0.010	20.318	0.012	0.012	0.000	0.000	0.000	0.000
126	B	147	GLN	0	0.019	0.030	19.331	-0.052	-0.052	0.000	0.000	0.000	0.000
127	B	148	TYR	0	0.034	0.002	15.085	0.034	0.034	0.000	0.000	0.000	0.000
128	B	149	THR	0	-0.058	-0.024	15.556	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	150	LEU	0	0.009	0.001	10.079	0.037	0.037	0.000	0.000	0.000	0.000
130	B	151	GLU	-1	-0.838	-0.910	10.614	-0.112	-0.112	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.017	0.009	4.001	0.745	0.836	-0.001	-0.026	-0.064	0.000
132	B	153	ILE	0	-0.017	-0.021	6.731	0.215	0.215	0.000	0.000	0.000	0.000
133	B	154	GLY	0	0.018	0.007	6.259	0.448	0.448	0.000	0.000	0.000	0.000
134	B	155	GLY	0	0.041	0.019	3.392	1.111	1.648	0.029	-0.262	-0.304	0.000
135	B	156	GLU	-1	-0.844	-0.907	1.833	-6.115	-12.200	16.967	-5.659	-5.223	-0.028
136	B	157	TRP	0	-0.049	-0.012	3.203	1.314	0.986	0.063	0.532	-0.267	0.000
137	B	158	LYS	1	0.836	0.915	6.074	-0.238	-0.238	0.000	0.000	0.000	0.000
138	B	159	VAL	0	0.011	-0.010	8.904	0.004	0.004	0.000	0.000	0.000	0.000
139	B	160	ARG	1	0.817	0.901	12.532	0.162	0.162	0.000	0.000	0.000	0.000
140	B	161	ASN	0	-0.046	-0.048	14.993	0.054	0.054	0.000	0.000	0.000	0.000
141	B	162	VAL	0	0.038	0.024	17.448	-0.040	-0.040	0.000	0.000	0.000	0.000
142	B	163	ILE	0	-0.040	-0.010	19.946	0.030	0.030	0.000	0.000	0.000	0.000
143	B	164	VAL	0	0.063	0.019	23.144	-0.015	-0.015	0.000	0.000	0.000	0.000
144	B	165	ASN	0	0.035	0.012	25.360	0.007	0.007	0.000	0.000	0.000	0.000
145	B	166	GLY	0	0.012	0.009	27.536	0.009	0.009	0.000	0.000	0.000	0.000
146	B	167	ILE	0	0.019	0.020	27.768	0.007	0.007	0.000	0.000	0.000	0.000
147	B	168	ASN	0	-0.021	-0.017	23.219	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	169	ILE	0	0.079	0.040	22.701	0.014	0.014	0.000	0.000	0.000	0.000
149	B	170	GLY	0	0.029	0.006	22.463	0.015	0.015	0.000	0.000	0.000	0.000
150	B	171	LYS	1	0.870	0.931	23.290	0.106	0.106	0.000	0.000	0.000	0.000
151	B	172	LEU	0	0.027	0.033	26.600	0.008	0.008	0.000	0.000	0.000	0.000
152	B	173	PHE	0	0.042	-0.002	24.893	0.009	0.009	0.000	0.000	0.000	0.000
153	B	174	ARG	1	0.831	0.900	26.179	0.062	0.062	0.000	0.000	0.000	0.000
154	B	175	ASP	-1	-0.810	-0.877	27.978	-0.047	-0.047	0.000	0.000	0.000	0.000
155	B	176	GLN	0	0.047	0.029	30.708	0.009	0.009	0.000	0.000	0.000	0.000
156	B	177	PHE	0	0.022	-0.004	29.168	0.006	0.006	0.000	0.000	0.000	0.000
157	B	178	ALA	0	0.008	0.004	31.277	0.006	0.006	0.000	0.000	0.000	0.000
158	B	179	ASP	-1	-0.885	-0.938	33.416	-0.025	-0.025	0.000	0.000	0.000	0.000
159	B	180	ALA	0	-0.027	-0.002	34.284	0.003	0.003	0.000	0.000	0.000	0.000
160	B	181	MET	0	-0.061	-0.006	32.932	0.005	0.005	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.042	-0.018	36.018	0.003	0.003	0.000	0.000	0.000	0.000
162	B	183	ARG	1	0.842	0.910	36.428	0.017	0.017	0.000	0.000	0.000	0.000
163	B	184	ASN	0	-0.047	-0.026	37.023	0.002	0.002	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.055	0.025	40.057	0.003	0.003	0.000	0.000	0.000	0.000
165	B	186	ASN	0	-0.067	-0.035	36.782	0.001	0.001	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.822	-0.891	36.879	0.025	0.025	0.000	0.000	0.000	0.000
167	B	188	LEU	0	0.029	-0.006	30.766	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	189	ASP	-1	-0.762	-0.850	33.301	0.042	0.042	0.000	0.000	0.000	0.000
169	B	190	LYS	1	0.904	0.942	34.817	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	191	THR	0	-0.077	-0.048	32.414	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	192	ILE	0	-0.048	-0.027	29.348	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	193	ASP	-1	-0.814	-0.883	31.745	0.030	0.030	0.000	0.000	0.000	0.000
173	B	194	GLY	0	-0.028	0.004	34.339	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	195	TRP	0	-0.007	-0.013	26.698	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	196	ALA	0	0.075	0.040	31.350	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	197	GLY	0	0.043	0.008	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	198	GLU	-1	-0.791	-0.869	32.371	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	199	VAL	0	-0.052	-0.024	28.293	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	200	ALA	0	-0.034	-0.021	31.025	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.861	0.906	33.766	0.014	0.014	0.000	0.000	0.000	0.000
181	B	202	ALA	0	-0.051	-0.023	30.812	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.813	0.921	30.854	0.048	0.048	0.000	0.000	0.000	0.000
183	B	204	GLN	0	0.000	0.013	32.708	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:22:ALA)