FMO DATABASE

FMODB ID: QY47Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1880302.659943
FMO2-HF: Nuclear repulsion	1808869.729842
FMO2-HF: Total energy	-71432.930102
FMO2-MP2: Total energy	-71641.792179

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.
-7.329	-9.397	16.659	-7.172	-7.418	-0.019

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 : 0.000 / q_NPA : -0.017

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	0.007	0.024	3.123	-1.143	0.704	0.002	-0.795	-1.054	0.000
4	B	25	THR	0	0.030	0.020	5.191	-0.111	-0.085	-0.001	-0.007	-0.018	0.000
5	B	26	PRO	0	0.053	0.003	7.951	0.254	0.254	0.000	0.000	0.000	0.000
6	B	27	HIS	0	0.022	0.001	9.972	0.060	0.060	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.890	-0.961	8.065	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	29	VAL	0	-0.002	0.016	6.817	0.048	0.048	0.000	0.000	0.000	0.000
9	B	30	VAL	0	0.016	0.022	9.530	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	31	GLN	0	0.034	0.069	13.306	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	32	SER	0	-0.043	-0.018	10.023	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	33	THR	0	0.115	0.052	11.168	0.005	0.005	0.000	0.000	0.000	0.000
13	B	34	THR	0	-0.074	-0.100	13.478	-0.034	-0.034	0.000	0.000	0.000	0.000
14	B	35	ASN	0	-0.053	-0.035	15.938	-0.027	-0.027	0.000	0.000	0.000	0.000
15	B	36	GLU	-1	-0.925	-0.957	12.391	0.380	0.380	0.000	0.000	0.000	0.000
16	B	37	LEU	0	-0.010	-0.001	16.288	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	38	LEU	0	0.020	-0.009	18.290	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	39	GLY	0	-0.076	-0.028	20.184	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	40	ASP	-1	-0.828	-0.918	20.041	0.157	0.157	0.000	0.000	0.000	0.000
20	B	41	LEU	0	0.006	-0.005	22.031	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	42	LYS	1	0.943	0.968	24.521	-0.086	-0.086	0.000	0.000	0.000	0.000
22	B	43	ALA	0	-0.049	-0.024	24.918	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	44	ASN	0	0.022	0.028	23.954	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	45	LYS	1	0.984	0.996	27.507	-0.065	-0.065	0.000	0.000	0.000	0.000
25	B	46	GLU	-1	-0.919	-0.978	29.394	0.057	0.057	0.000	0.000	0.000	0.000
26	B	47	GLN	0	0.013	0.005	28.291	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	48	TYR	0	-0.026	0.012	22.984	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	49	LYS	1	0.788	0.908	29.436	-0.063	-0.063	0.000	0.000	0.000	0.000
29	B	50	SER	0	-0.001	0.008	32.692	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	51	ASN	0	-0.033	-0.015	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	52	PRO	0	0.070	0.023	29.408	0.007	0.007	0.000	0.000	0.000	0.000
32	B	53	ASN	0	0.020	0.007	27.800	0.006	0.006	0.000	0.000	0.000	0.000
33	B	54	ALA	0	0.069	0.045	25.911	0.007	0.007	0.000	0.000	0.000	0.000
34	B	55	PHE	0	0.010	0.010	24.050	0.009	0.009	0.000	0.000	0.000	0.000
35	B	56	TYR	0	0.008	-0.026	23.547	0.012	0.012	0.000	0.000	0.000	0.000
36	B	57	ASP	-1	-0.897	-0.940	21.845	0.138	0.138	0.000	0.000	0.000	0.000
37	B	58	SER	0	-0.072	-0.069	19.957	0.022	0.022	0.000	0.000	0.000	0.000
38	B	59	LEU	0	-0.006	-0.001	18.592	0.023	0.023	0.000	0.000	0.000	0.000
39	B	60	ASN	0	-0.056	-0.047	17.756	0.021	0.021	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.905	0.956	16.001	-0.188	-0.188	0.000	0.000	0.000	0.000
41	B	62	ILE	0	-0.020	0.002	14.258	0.036	0.036	0.000	0.000	0.000	0.000
42	B	63	LEU	0	-0.013	-0.017	13.201	0.048	0.048	0.000	0.000	0.000	0.000
43	B	64	GLY	0	-0.024	0.002	13.568	0.033	0.033	0.000	0.000	0.000	0.000
44	B	65	PRO	0	0.022	0.006	9.283	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	66	VAL	0	0.044	0.035	8.517	0.199	0.199	0.000	0.000	0.000	0.000
46	B	67	VAL	0	-0.014	-0.002	10.521	-0.093	-0.093	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.841	-0.926	12.175	0.072	0.072	0.000	0.000	0.000	0.000
48	B	69	ALA	0	0.042	0.010	13.410	-0.045	-0.045	0.000	0.000	0.000	0.000
49	B	70	ASP	-1	-0.843	-0.923	15.723	0.066	0.066	0.000	0.000	0.000	0.000
50	B	71	GLY	0	-0.041	-0.022	15.952	-0.023	-0.023	0.000	0.000	0.000	0.000
51	B	72	ILE	0	-0.044	-0.020	16.578	-0.018	-0.018	0.000	0.000	0.000	0.000
52	B	73	SER	0	0.008	-0.012	19.190	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	74	ARG	1	0.885	0.942	15.945	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	75	SER	0	-0.064	-0.012	20.819	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	76	ILE	0	-0.029	0.004	22.943	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	77	MET	0	0.032	0.030	25.480	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	78	THR	0	-0.005	-0.005	25.744	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	79	VAL	0	0.129	0.050	22.982	0.002	0.002	0.000	0.000	0.000	0.000
59	B	80	LYS	1	0.898	0.951	25.650	0.009	0.009	0.000	0.000	0.000	0.000
60	B	81	TYR	0	0.028	-0.018	28.980	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	82	SER	0	0.077	0.041	24.176	0.000	0.000	0.000	0.000	0.000	0.000
62	B	83	ARG	1	0.877	0.945	25.608	0.026	0.026	0.000	0.000	0.000	0.000
63	B	84	LYS	1	0.842	0.933	27.307	0.007	0.007	0.000	0.000	0.000	0.000
64	B	85	ALA	0	0.035	0.035	26.708	0.002	0.002	0.000	0.000	0.000	0.000
65	B	86	THR	0	0.029	0.012	26.954	0.000	0.000	0.000	0.000	0.000	0.000
66	B	87	PRO	0	0.066	0.016	24.230	0.002	0.002	0.000	0.000	0.000	0.000
67	B	88	GLU	-1	-0.911	-0.941	25.456	0.034	0.034	0.000	0.000	0.000	0.000
68	B	89	GLN	0	0.004	0.004	27.724	0.003	0.003	0.000	0.000	0.000	0.000
69	B	90	MET	0	-0.023	-0.011	22.375	0.005	0.005	0.000	0.000	0.000	0.000
70	B	91	GLN	0	-0.008	-0.017	22.541	0.004	0.004	0.000	0.000	0.000	0.000
71	B	92	ARG	1	0.948	0.987	24.459	-0.026	-0.026	0.000	0.000	0.000	0.000
72	B	93	PHE	0	0.015	0.009	23.844	0.002	0.002	0.000	0.000	0.000	0.000
73	B	94	GLN	0	-0.003	-0.011	19.577	0.016	0.016	0.000	0.000	0.000	0.000
74	B	95	GLU	-1	-0.870	-0.931	23.739	0.102	0.102	0.000	0.000	0.000	0.000
75	B	96	ASN	0	0.002	-0.017	25.538	0.005	0.005	0.000	0.000	0.000	0.000
76	B	97	PHE	0	-0.027	-0.006	22.914	0.000	0.000	0.000	0.000	0.000	0.000
77	B	98	LYS	1	0.945	0.973	19.827	-0.130	-0.130	0.000	0.000	0.000	0.000
78	B	99	ARG	1	0.923	0.977	24.587	-0.079	-0.079	0.000	0.000	0.000	0.000
79	B	100	SER	0	0.040	0.016	27.715	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	101	LEU	0	-0.051	-0.002	23.612	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	102	MET	0	0.004	0.015	25.278	0.000	0.000	0.000	0.000	0.000	0.000
82	B	103	GLN	0	-0.018	0.006	27.095	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	104	PHE	0	-0.051	-0.043	30.489	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	105	TYR	0	-0.009	-0.030	27.165	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	106	GLY	0	0.032	0.025	26.899	0.003	0.003	0.000	0.000	0.000	0.000
86	B	107	ASN	0	-0.036	-0.036	27.912	0.002	0.002	0.000	0.000	0.000	0.000
87	B	108	ALA	0	0.001	0.000	29.274	0.000	0.000	0.000	0.000	0.000	0.000
88	B	109	LEU	0	0.016	0.012	22.796	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	110	LEU	0	0.061	0.032	27.022	0.001	0.001	0.000	0.000	0.000	0.000
90	B	111	GLU	-1	-0.939	-0.947	28.786	0.057	0.057	0.000	0.000	0.000	0.000
91	B	112	TYR	0	-0.029	-0.021	25.919	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	113	ASN	0	-0.063	-0.026	28.427	0.008	0.008	0.000	0.000	0.000	0.000
93	B	114	ASN	0	-0.026	-0.011	29.318	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	115	GLN	0	0.073	0.027	27.034	0.010	0.010	0.000	0.000	0.000	0.000
95	B	116	GLY	0	0.018	0.015	26.775	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	117	ILE	0	-0.002	0.010	20.783	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	118	THR	0	0.006	0.016	22.369	0.001	0.001	0.000	0.000	0.000	0.000
98	B	119	VAL	0	0.007	0.005	16.044	0.000	0.000	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.922	-0.962	19.466	0.003	0.003	0.000	0.000	0.000	0.000
100	B	121	PRO	0	-0.005	-0.008	18.448	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	122	ALA	0	0.003	0.013	14.671	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	123	LYS	1	0.893	0.940	16.692	0.066	0.066	0.000	0.000	0.000	0.000
103	B	124	ALA	0	0.040	0.027	15.161	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	125	ASP	-1	-0.929	-0.969	10.993	-0.455	-0.455	0.000	0.000	0.000	0.000
105	B	126	ASP	-1	-0.842	-0.924	13.449	-0.282	-0.282	0.000	0.000	0.000	0.000
106	B	127	GLY	0	0.010	0.015	9.610	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	128	LYS	1	0.831	0.922	9.305	0.211	0.211	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.925	0.953	10.957	0.161	0.161	0.000	0.000	0.000	0.000
109	B	130	ALA	0	0.054	0.024	11.502	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	131	SER	0	-0.080	-0.102	13.323	0.043	0.043	0.000	0.000	0.000	0.000
111	B	132	VAL	0	0.023	0.024	13.443	-0.017	-0.017	0.000	0.000	0.000	0.000
112	B	133	GLY	0	0.004	0.017	16.583	0.016	0.016	0.000	0.000	0.000	0.000
113	B	134	MET	0	0.015	0.002	18.531	0.007	0.007	0.000	0.000	0.000	0.000
114	B	135	LYS	1	0.897	0.959	21.745	-0.019	-0.019	0.000	0.000	0.000	0.000
115	B	136	VAL	0	0.042	0.017	24.246	0.006	0.006	0.000	0.000	0.000	0.000
116	B	137	THR	0	-0.092	-0.071	26.300	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	138	GLY	0	0.008	-0.001	29.348	0.003	0.003	0.000	0.000	0.000	0.000
118	B	139	ASN	0	0.024	0.006	31.451	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	140	ASN	0	0.019	0.020	33.983	0.001	0.001	0.000	0.000	0.000	0.000
120	B	141	GLY	0	0.071	0.028	34.731	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	142	ALA	0	-0.101	-0.029	34.617	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	143	VAL	0	0.011	0.005	29.102	0.004	0.004	0.000	0.000	0.000	0.000
123	B	144	TYR	0	0.000	0.001	28.533	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	145	PRO	0	-0.054	-0.021	26.232	0.004	0.004	0.000	0.000	0.000	0.000
125	B	146	VAL	0	0.007	0.001	20.783	0.000	0.000	0.000	0.000	0.000	0.000
126	B	147	GLN	0	0.026	0.063	19.430	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	148	TYR	0	0.028	-0.001	15.558	0.009	0.009	0.000	0.000	0.000	0.000
128	B	149	THR	0	-0.067	-0.032	15.430	-0.030	-0.030	0.000	0.000	0.000	0.000
129	B	150	LEU	0	0.002	0.000	10.436	0.031	0.031	0.000	0.000	0.000	0.000
130	B	151	GLU	-1	-0.878	-0.925	10.581	-0.147	-0.147	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.007	0.017	4.085	0.361	0.441	-0.001	-0.020	-0.058	0.000
132	B	153	ILE	0	-0.035	-0.035	6.717	-0.073	-0.073	0.000	0.000	0.000	0.000
133	B	154	GLY	0	0.009	0.004	5.825	0.077	0.077	0.000	0.000	0.000	0.000
134	B	155	GLY	0	0.028	0.008	3.326	-0.509	0.102	0.038	-0.315	-0.334	0.000
135	B	156	GLU	-1	-0.885	-0.942	1.896	-3.994	-8.494	16.561	-6.370	-5.690	-0.020
136	B	157	TRP	0	-0.028	-0.008	3.469	-1.355	-1.487	0.060	0.335	-0.264	0.001
137	B	158	LYS	1	0.872	0.950	6.326	-0.793	-0.793	0.000	0.000	0.000	0.000
138	B	159	VAL	0	0.013	-0.006	9.530	-0.159	-0.159	0.000	0.000	0.000	0.000
139	B	160	ARG	1	0.791	0.879	13.109	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	161	ASN	0	-0.054	-0.064	15.320	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	162	VAL	0	0.050	0.025	17.857	0.007	0.007	0.000	0.000	0.000	0.000
142	B	163	ILE	0	-0.043	-0.009	20.424	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	164	VAL	0	0.072	0.022	23.522	0.003	0.003	0.000	0.000	0.000	0.000
144	B	165	ASN	0	0.038	0.013	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	166	GLY	0	0.005	0.007	27.884	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	167	ILE	0	0.017	0.017	28.185	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	168	ASN	0	-0.015	0.003	23.756	0.010	0.010	0.000	0.000	0.000	0.000
148	B	169	ILE	0	0.080	0.041	23.190	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	170	GLY	0	0.044	0.011	22.792	0.000	0.000	0.000	0.000	0.000	0.000
150	B	171	LYS	1	0.837	0.909	23.666	0.001	0.001	0.000	0.000	0.000	0.000
151	B	172	LEU	0	0.038	0.042	26.851	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	173	PHE	0	0.044	-0.002	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	174	ARG	1	0.877	0.956	26.327	0.002	0.002	0.000	0.000	0.000	0.000
154	B	175	ASP	-1	-0.858	-0.929	28.309	0.002	0.002	0.000	0.000	0.000	0.000
155	B	176	GLN	0	0.025	0.018	31.152	0.000	0.000	0.000	0.000	0.000	0.000
156	B	177	PHE	0	0.015	-0.006	29.582	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	178	ALA	0	-0.007	-0.002	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	179	ASP	-1	-0.890	-0.948	33.713	0.008	0.008	0.000	0.000	0.000	0.000
159	B	180	ALA	0	-0.029	0.002	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	181	MET	0	-0.066	-0.004	33.091	0.000	0.000	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.022	-0.012	36.245	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	183	ARG	1	0.872	0.932	37.518	-0.015	-0.015	0.000	0.000	0.000	0.000
163	B	184	ASN	0	-0.068	-0.037	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.037	0.015	40.267	0.000	0.000	0.000	0.000	0.000	0.000
165	B	186	ASN	0	-0.069	-0.055	36.843	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	187	ASP	-1	-0.834	-0.898	36.843	0.013	0.013	0.000	0.000	0.000	0.000
167	B	188	LEU	0	0.008	-0.026	30.401	0.002	0.002	0.000	0.000	0.000	0.000
168	B	189	ASP	-1	-0.821	-0.908	33.359	0.024	0.024	0.000	0.000	0.000	0.000
169	B	190	LYS	1	0.937	0.960	34.920	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	191	THR	0	-0.048	-0.028	32.440	0.001	0.001	0.000	0.000	0.000	0.000
171	B	192	ILE	0	-0.064	-0.030	29.477	0.003	0.003	0.000	0.000	0.000	0.000
172	B	193	ASP	-1	-0.902	-0.950	31.989	0.034	0.034	0.000	0.000	0.000	0.000
173	B	194	GLY	0	-0.037	-0.005	34.584	0.002	0.002	0.000	0.000	0.000	0.000
174	B	195	TRP	0	0.013	-0.012	27.373	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	196	ALA	0	0.067	0.036	31.966	0.001	0.001	0.000	0.000	0.000	0.000
176	B	197	GLY	0	0.020	-0.004	32.960	0.001	0.001	0.000	0.000	0.000	0.000
177	B	198	GLU	-1	-0.823	-0.903	32.713	0.021	0.021	0.000	0.000	0.000	0.000
178	B	199	VAL	0	-0.048	-0.026	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	200	ALA	0	-0.037	-0.025	31.753	0.000	0.000	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.872	0.934	34.594	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	202	ALA	0	-0.041	-0.019	31.441	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.841	0.952	31.693	-0.044	-0.044	0.000	0.000	0.000	0.000
183	B	204	GLN	0	-0.009	0.011	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000

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