FMO DATABASE

FMODB ID: 49KRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1885271.815143
FMO2-HF: Nuclear repulsion	1813836.834066
FMO2-HF: Total energy	-71434.981078
FMO2-MP2: Total energy	-71643.680307

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.
-4.57	-4.269	10.731	-4.406	-6.625	-0.018

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 : 0.027 / q_NPA : 0.009

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	-0.043	0.003	3.507	-1.673	1.097	-0.013	-1.427	-1.330	0.002
4	B	25	THR	0	0.014	-0.035	5.499	-0.654	-0.654	0.000	0.000	0.000	0.000
5	B	26	PRO	0	0.027	-0.010	8.228	0.125	0.125	0.000	0.000	0.000	0.000
6	B	27	HIS	0	0.029	0.012	10.026	0.148	0.148	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.826	-0.881	8.516	-1.367	-1.367	0.000	0.000	0.000	0.000
8	B	29	VAL	0	0.018	0.025	6.247	0.176	0.176	0.000	0.000	0.000	0.000
9	B	30	VAL	0	0.001	0.020	8.911	0.214	0.214	0.000	0.000	0.000	0.000
10	B	31	GLN	0	-0.002	0.009	12.715	0.119	0.119	0.000	0.000	0.000	0.000
11	B	32	SER	0	0.027	0.007	9.898	0.023	0.023	0.000	0.000	0.000	0.000
12	B	33	THR	0	0.037	0.007	10.755	0.105	0.105	0.000	0.000	0.000	0.000
13	B	34	THR	0	-0.043	-0.037	12.983	0.083	0.083	0.000	0.000	0.000	0.000
14	B	35	ASN	0	-0.022	-0.018	15.936	0.050	0.050	0.000	0.000	0.000	0.000
15	B	36	GLU	-1	-0.918	-0.950	12.479	-0.188	-0.188	0.000	0.000	0.000	0.000
16	B	37	LEU	0	0.000	0.005	16.240	0.041	0.041	0.000	0.000	0.000	0.000
17	B	38	LEU	0	-0.016	-0.016	18.193	0.029	0.029	0.000	0.000	0.000	0.000
18	B	39	GLY	0	-0.001	0.004	19.964	0.018	0.018	0.000	0.000	0.000	0.000
19	B	40	ASP	-1	-0.751	-0.831	19.328	-0.053	-0.053	0.000	0.000	0.000	0.000
20	B	41	LEU	0	0.012	-0.012	21.207	0.017	0.017	0.000	0.000	0.000	0.000
21	B	42	LYS	1	0.913	0.958	23.882	0.111	0.111	0.000	0.000	0.000	0.000
22	B	43	ALA	0	-0.039	-0.004	24.560	0.007	0.007	0.000	0.000	0.000	0.000
23	B	44	ASN	0	-0.021	-0.013	23.241	0.016	0.016	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.792	0.894	26.953	0.079	0.079	0.000	0.000	0.000	0.000
25	B	46	GLU	-1	-0.785	-0.925	28.964	-0.047	-0.047	0.000	0.000	0.000	0.000
26	B	47	GLN	0	-0.021	0.003	27.588	0.004	0.004	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.051	-0.059	22.453	0.009	0.009	0.000	0.000	0.000	0.000
28	B	49	LYS	1	0.781	0.892	28.790	0.057	0.057	0.000	0.000	0.000	0.000
29	B	50	SER	0	-0.037	-0.009	32.100	0.003	0.003	0.000	0.000	0.000	0.000
30	B	51	ASN	0	-0.028	-0.012	29.889	0.006	0.006	0.000	0.000	0.000	0.000
31	B	52	PRO	0	0.080	0.021	28.800	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	53	ASN	0	0.013	0.012	27.108	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	54	ALA	0	0.049	0.030	25.325	0.000	0.000	0.000	0.000	0.000	0.000
34	B	55	PHE	0	0.013	0.009	23.893	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	56	TYR	0	0.008	-0.042	22.846	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	57	ASP	-1	-0.892	-0.940	21.349	0.015	0.015	0.000	0.000	0.000	0.000
37	B	58	SER	0	-0.007	-0.009	19.423	0.007	0.007	0.000	0.000	0.000	0.000
38	B	59	LEU	0	-0.016	-0.002	18.142	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	60	ASN	0	-0.066	-0.052	17.222	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.820	0.887	15.253	0.049	0.049	0.000	0.000	0.000	0.000
41	B	62	ILE	0	-0.017	0.002	13.560	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	63	LEU	0	-0.004	-0.013	12.692	-0.061	-0.061	0.000	0.000	0.000	0.000
43	B	64	GLY	0	-0.001	0.010	12.762	-0.045	-0.045	0.000	0.000	0.000	0.000
44	B	65	PRO	0	0.008	0.004	8.579	0.018	0.018	0.000	0.000	0.000	0.000
45	B	66	VAL	0	0.015	0.020	7.469	-0.102	-0.102	0.000	0.000	0.000	0.000
46	B	67	VAL	0	0.001	0.000	9.618	-0.067	-0.067	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.764	-0.873	11.853	0.072	0.072	0.000	0.000	0.000	0.000
48	B	69	ALA	0	0.031	0.015	13.091	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	70	ASP	-1	-0.808	-0.892	16.048	0.102	0.102	0.000	0.000	0.000	0.000
50	B	71	GLY	0	-0.034	-0.031	15.883	0.001	0.001	0.000	0.000	0.000	0.000
51	B	72	ILE	0	-0.037	-0.009	16.453	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	73	SER	0	0.033	0.001	18.992	0.003	0.003	0.000	0.000	0.000	0.000
53	B	74	ARG	1	0.812	0.914	15.197	-0.038	-0.038	0.000	0.000	0.000	0.000
54	B	75	SER	0	-0.102	-0.062	21.154	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	76	ILE	0	-0.033	0.007	22.884	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	77	MET	0	0.018	0.019	24.851	0.006	0.006	0.000	0.000	0.000	0.000
57	B	78	THR	0	0.001	-0.002	25.137	0.001	0.001	0.000	0.000	0.000	0.000
58	B	79	VAL	0	0.092	0.046	23.914	0.009	0.009	0.000	0.000	0.000	0.000
59	B	80	LYS	1	0.877	0.935	25.820	0.015	0.015	0.000	0.000	0.000	0.000
60	B	81	TYR	0	0.017	-0.026	28.650	0.004	0.004	0.000	0.000	0.000	0.000
61	B	82	SER	0	0.103	0.049	24.004	0.001	0.001	0.000	0.000	0.000	0.000
62	B	83	ARG	1	0.876	0.943	25.723	-0.045	-0.045	0.000	0.000	0.000	0.000
63	B	84	LYS	1	0.825	0.907	27.430	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	85	ALA	0	0.033	0.039	26.906	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	86	THR	0	0.001	-0.027	27.302	0.007	0.007	0.000	0.000	0.000	0.000
66	B	87	PRO	0	0.030	0.001	24.164	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	88	GLU	-1	-0.827	-0.885	25.352	0.067	0.067	0.000	0.000	0.000	0.000
68	B	89	GLN	0	-0.024	-0.007	27.891	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	90	MET	0	-0.009	0.001	22.199	-0.016	-0.016	0.000	0.000	0.000	0.000
70	B	91	GLN	0	0.006	-0.008	22.501	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	92	ARG	1	0.757	0.832	24.303	-0.037	-0.037	0.000	0.000	0.000	0.000
72	B	93	PHE	0	0.016	0.003	23.497	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	94	GLN	0	-0.009	-0.033	19.285	-0.017	-0.017	0.000	0.000	0.000	0.000
74	B	95	GLU	-1	-0.799	-0.864	23.421	0.009	0.009	0.000	0.000	0.000	0.000
75	B	96	ASN	0	-0.003	-0.016	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	97	PHE	0	-0.033	-0.006	21.910	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	98	LYS	1	0.875	0.937	19.770	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	99	ARG	1	0.877	0.941	23.788	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	100	SER	0	0.027	-0.005	26.818	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	101	LEU	0	-0.061	-0.019	22.684	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	102	MET	0	-0.014	0.005	24.849	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	103	GLN	0	-0.016	0.006	26.566	0.000	0.000	0.000	0.000	0.000	0.000
83	B	104	PHE	0	0.022	0.008	29.683	0.000	0.000	0.000	0.000	0.000	0.000
84	B	105	TYR	0	-0.008	-0.012	26.751	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	106	GLY	0	0.041	0.031	26.424	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	107	ASN	0	0.004	-0.012	27.487	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	108	ALA	0	-0.034	-0.009	28.209	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	109	LEU	0	-0.005	0.002	22.428	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	110	LEU	0	0.034	0.024	26.158	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	111	GLU	-1	-0.789	-0.879	28.226	-0.062	-0.062	0.000	0.000	0.000	0.000
91	B	112	TYR	0	-0.033	-0.026	26.050	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	113	ASN	0	-0.015	-0.009	27.733	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	114	ASN	0	-0.032	0.005	28.978	0.007	0.007	0.000	0.000	0.000	0.000
94	B	115	GLN	0	0.056	0.014	27.148	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	116	GLY	0	0.022	0.014	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	117	ILE	0	0.031	0.029	20.392	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	118	THR	0	-0.024	-0.016	21.750	0.004	0.004	0.000	0.000	0.000	0.000
98	B	119	VAL	0	0.025	0.024	15.677	0.011	0.011	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.848	-0.919	19.084	-0.277	-0.277	0.000	0.000	0.000	0.000
100	B	121	PRO	0	-0.007	-0.015	18.345	-0.044	-0.044	0.000	0.000	0.000	0.000
101	B	122	ALA	0	0.056	0.044	14.914	0.039	0.039	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.781	0.887	16.863	0.446	0.446	0.000	0.000	0.000	0.000
103	B	124	ALA	0	0.050	0.026	14.962	-0.070	-0.070	0.000	0.000	0.000	0.000
104	B	125	ASP	-1	-0.894	-0.950	10.712	-1.027	-1.027	0.000	0.000	0.000	0.000
105	B	126	ASP	-1	-0.829	-0.909	13.311	-0.392	-0.392	0.000	0.000	0.000	0.000
106	B	127	GLY	0	0.001	0.011	9.576	0.084	0.084	0.000	0.000	0.000	0.000
107	B	128	LYS	1	0.757	0.850	8.982	0.205	0.205	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.892	0.937	11.078	0.304	0.304	0.000	0.000	0.000	0.000
109	B	130	ALA	0	0.073	0.036	11.625	-0.035	-0.035	0.000	0.000	0.000	0.000
110	B	131	SER	0	-0.069	-0.061	13.531	0.075	0.075	0.000	0.000	0.000	0.000
111	B	132	VAL	0	-0.009	0.008	13.320	-0.026	-0.026	0.000	0.000	0.000	0.000
112	B	133	GLY	0	-0.001	0.004	16.600	0.039	0.039	0.000	0.000	0.000	0.000
113	B	134	MET	0	0.016	0.020	18.098	-0.023	-0.023	0.000	0.000	0.000	0.000
114	B	135	LYS	1	0.825	0.907	21.332	0.269	0.269	0.000	0.000	0.000	0.000
115	B	136	VAL	0	0.029	0.011	23.654	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	137	THR	0	-0.036	-0.017	26.000	0.014	0.014	0.000	0.000	0.000	0.000
117	B	138	GLY	0	0.031	0.011	29.191	0.003	0.003	0.000	0.000	0.000	0.000
118	B	139	ASN	0	-0.045	-0.044	31.146	0.000	0.000	0.000	0.000	0.000	0.000
119	B	140	ASN	0	0.002	0.006	33.719	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	141	GLY	0	0.033	0.028	33.898	0.003	0.003	0.000	0.000	0.000	0.000
121	B	142	ALA	0	-0.028	-0.012	33.928	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	143	VAL	0	-0.004	0.001	28.612	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	144	TYR	0	0.025	0.019	27.959	0.005	0.005	0.000	0.000	0.000	0.000
124	B	145	PRO	0	-0.036	-0.009	26.088	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	146	VAL	0	-0.007	-0.012	20.624	0.014	0.014	0.000	0.000	0.000	0.000
126	B	147	GLN	0	0.001	0.015	19.565	-0.048	-0.048	0.000	0.000	0.000	0.000
127	B	148	TYR	0	0.038	0.003	15.438	0.035	0.035	0.000	0.000	0.000	0.000
128	B	149	THR	0	-0.050	-0.025	15.828	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	150	LEU	0	0.009	-0.005	10.323	0.035	0.035	0.000	0.000	0.000	0.000
130	B	151	GLU	-1	-0.815	-0.900	10.748	-0.140	-0.140	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.016	0.008	4.056	0.692	0.778	-0.001	-0.020	-0.064	0.000
132	B	153	ILE	0	-0.018	-0.021	6.366	0.299	0.299	0.000	0.000	0.000	0.000
133	B	154	GLY	0	0.013	0.001	6.019	0.254	0.254	0.000	0.000	0.000	0.000
134	B	155	GLY	0	0.047	0.032	3.301	1.011	1.433	0.075	-0.178	-0.319	0.001
135	B	156	GLU	-1	-0.847	-0.905	1.866	-7.211	-8.993	10.533	-4.134	-4.616	-0.020
136	B	157	TRP	0	-0.028	0.001	2.849	2.982	1.787	0.137	1.353	-0.296	-0.001
137	B	158	LYS	1	0.818	0.895	5.818	0.252	0.252	0.000	0.000	0.000	0.000
138	B	159	VAL	0	-0.003	-0.013	8.808	0.049	0.049	0.000	0.000	0.000	0.000
139	B	160	ARG	1	0.807	0.899	12.586	0.205	0.205	0.000	0.000	0.000	0.000
140	B	161	ASN	0	-0.032	-0.038	14.927	0.059	0.059	0.000	0.000	0.000	0.000
141	B	162	VAL	0	0.029	0.020	17.497	-0.046	-0.046	0.000	0.000	0.000	0.000
142	B	163	ILE	0	-0.048	-0.013	20.003	0.034	0.034	0.000	0.000	0.000	0.000
143	B	164	VAL	0	0.060	0.024	23.198	-0.019	-0.019	0.000	0.000	0.000	0.000
144	B	165	ASN	0	0.017	0.008	25.591	0.008	0.008	0.000	0.000	0.000	0.000
145	B	166	GLY	0	0.022	0.016	27.543	0.010	0.010	0.000	0.000	0.000	0.000
146	B	167	ILE	0	0.009	0.008	28.235	0.004	0.004	0.000	0.000	0.000	0.000
147	B	168	ASN	0	0.003	-0.002	22.713	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	169	ILE	0	0.068	0.031	22.891	0.015	0.015	0.000	0.000	0.000	0.000
149	B	170	GLY	0	0.045	0.023	22.514	0.014	0.014	0.000	0.000	0.000	0.000
150	B	171	LYS	1	0.901	0.948	23.338	0.121	0.121	0.000	0.000	0.000	0.000
151	B	172	LEU	0	0.009	0.017	26.613	0.010	0.010	0.000	0.000	0.000	0.000
152	B	173	PHE	0	0.038	0.011	24.739	0.011	0.011	0.000	0.000	0.000	0.000
153	B	174	ARG	1	0.830	0.896	26.016	0.078	0.078	0.000	0.000	0.000	0.000
154	B	175	ASP	-1	-0.829	-0.888	27.770	-0.061	-0.061	0.000	0.000	0.000	0.000
155	B	176	GLN	0	0.048	0.029	30.866	0.011	0.011	0.000	0.000	0.000	0.000
156	B	177	PHE	0	0.032	0.007	29.155	0.007	0.007	0.000	0.000	0.000	0.000
157	B	178	ALA	0	0.000	-0.005	31.197	0.007	0.007	0.000	0.000	0.000	0.000
158	B	179	ASP	-1	-0.855	-0.915	33.176	-0.031	-0.031	0.000	0.000	0.000	0.000
159	B	180	ALA	0	0.003	0.009	33.767	0.004	0.004	0.000	0.000	0.000	0.000
160	B	181	MET	0	-0.055	-0.008	32.715	0.006	0.006	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.054	-0.024	35.756	0.004	0.004	0.000	0.000	0.000	0.000
162	B	183	ARG	1	0.776	0.865	36.474	0.031	0.031	0.000	0.000	0.000	0.000
163	B	184	ASN	0	-0.030	-0.008	37.094	0.004	0.004	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.044	0.030	39.731	0.003	0.003	0.000	0.000	0.000	0.000
165	B	186	ASN	0	-0.078	-0.044	36.569	0.001	0.001	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.815	-0.898	36.340	0.016	0.016	0.000	0.000	0.000	0.000
167	B	188	LEU	0	0.044	0.013	30.598	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	189	ASP	-1	-0.755	-0.840	33.149	0.029	0.029	0.000	0.000	0.000	0.000
169	B	190	LYS	1	0.886	0.927	34.703	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	191	THR	0	-0.061	-0.042	32.286	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	192	ILE	0	-0.049	-0.030	29.342	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	193	ASP	-1	-0.801	-0.863	31.466	0.015	0.015	0.000	0.000	0.000	0.000
173	B	194	GLY	0	-0.007	0.006	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	195	TRP	0	-0.028	-0.015	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	196	ALA	0	0.062	0.036	31.505	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	197	GLY	0	0.044	0.013	32.497	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	198	GLU	-1	-0.805	-0.874	32.588	-0.028	-0.028	0.000	0.000	0.000	0.000
178	B	199	VAL	0	-0.033	-0.021	28.402	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	200	ALA	0	-0.013	0.000	31.069	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.868	0.903	33.858	0.027	0.027	0.000	0.000	0.000	0.000
181	B	202	ALA	0	-0.038	-0.012	30.549	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.821	0.913	30.744	0.068	0.068	0.000	0.000	0.000	0.000
183	B	204	GLN	0	-0.047	-0.007	32.901	-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:22:ALA)