FMO DATABASE

FMODB ID: QYY2Y

Calculation Name: 5F5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F5U

Chain ID: A

ChEMBL ID:

UniProt ID: G0S6R0

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2152911.126409
FMO2-HF: Nuclear repulsion	2077161.495145
FMO2-HF: Total energy	-75749.631264
FMO2-MP2: Total energy	-75971.822645

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(A:22:GLY)

Summations of interaction energy for fragment #1(A:22: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.
0.356	1.304	-0.01	-0.449	-0.49	0.001

Interaction energy analysis for fragmet #1(A:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.020

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	A	24	LEU	0	-0.012	-0.007	3.840	-0.876	0.072	-0.010	-0.449	-0.490	0.001
4	A	25	ALA	0	-0.036	-0.016	6.565	0.403	0.403	0.000	0.000	0.000	0.000
5	A	26	PRO	0	0.025	0.011	9.651	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	27	ASN	0	-0.031	0.000	12.923	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	28	GLY	0	0.045	0.011	12.088	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	29	LEU	0	-0.043	-0.008	11.278	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	30	ASN	0	0.068	0.025	6.417	-0.207	-0.207	0.000	0.000	0.000	0.000
10	A	31	PRO	0	0.091	0.028	5.903	0.255	0.255	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.014	0.004	6.891	0.203	0.203	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.099	-0.070	8.625	0.071	0.071	0.000	0.000	0.000	0.000
13	A	34	ILE	0	-0.003	0.028	11.157	0.045	0.045	0.000	0.000	0.000	0.000
14	A	35	MET	0	0.001	0.018	13.209	0.047	0.047	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.751	-0.851	14.917	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.886	0.924	16.139	0.108	0.108	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.045	0.031	17.141	0.017	0.017	0.000	0.000	0.000	0.000
18	A	39	VAL	0	0.000	-0.002	17.819	0.016	0.016	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.951	0.969	12.199	0.178	0.178	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.848	-0.907	16.277	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.922	0.956	18.676	0.037	0.037	0.000	0.000	0.000	0.000
22	A	43	ILE	0	-0.008	-0.007	16.569	0.010	0.010	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.004	0.020	14.763	0.014	0.014	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.917	-0.961	17.800	0.014	0.014	0.000	0.000	0.000	0.000
25	A	46	SER	0	-0.084	-0.044	20.731	0.003	0.003	0.000	0.000	0.000	0.000
26	A	47	TYR	0	0.036	0.000	22.155	0.007	0.007	0.000	0.000	0.000	0.000
27	A	48	PHE	0	0.030	0.003	20.943	0.006	0.006	0.000	0.000	0.000	0.000
28	A	49	TRP	0	0.027	0.009	12.661	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.855	0.916	19.101	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.917	-0.957	20.824	0.081	0.081	0.000	0.000	0.000	0.000
31	A	52	GLN	0	-0.015	-0.011	22.124	0.013	0.013	0.000	0.000	0.000	0.000
32	A	53	CYS	0	-0.043	-0.005	16.608	0.001	0.001	0.000	0.000	0.000	0.000
33	A	54	PHE	0	0.031	0.016	16.505	0.042	0.042	0.000	0.000	0.000	0.000
34	A	55	GLY	0	-0.011	-0.009	16.651	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.078	-0.020	16.019	0.005	0.005	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.025	0.000	14.754	0.046	0.046	0.000	0.000	0.000	0.000
37	A	58	GLU	-1	-0.763	-0.902	12.831	0.396	0.396	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.034	0.019	16.750	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.761	-0.887	18.858	0.214	0.214	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.096	-0.042	15.506	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.031	-0.020	19.126	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.889	-0.935	22.343	0.116	0.116	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.859	0.915	20.809	-0.156	-0.156	0.000	0.000	0.000	0.000
44	A	65	VAL	0	-0.031	-0.021	21.457	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.010	-0.007	24.104	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.852	-0.896	25.885	0.093	0.093	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.014	-0.009	25.041	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.064	-0.006	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	70	ARG	1	0.828	0.898	26.744	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.070	-0.051	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.058	0.046	25.806	0.004	0.004	0.000	0.000	0.000	0.000
52	A	73	GLY	0	0.057	-0.001	25.042	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.060	0.038	22.934	0.002	0.002	0.000	0.000	0.000	0.000
54	A	75	VAL	0	-0.039	-0.014	22.730	0.008	0.008	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.072	-0.041	25.170	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.028	0.008	28.849	0.003	0.003	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.061	0.014	31.527	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.003	0.003	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	80	GLN	0	-0.011	0.006	26.306	0.000	0.000	0.000	0.000	0.000	0.000
60	A	81	LYS	1	0.974	0.986	25.628	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	82	PRO	0	0.021	0.022	21.404	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.043	-0.026	23.496	0.011	0.011	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.073	0.024	22.138	0.000	0.000	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.034	0.019	21.132	0.010	0.010	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.005	0.009	18.802	0.004	0.004	0.000	0.000	0.000	0.000
66	A	87	CYS	0	-0.049	-0.019	17.638	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	88	LEU	0	0.045	0.016	16.348	0.017	0.017	0.000	0.000	0.000	0.000
68	A	89	ALA	0	0.015	0.016	15.810	0.017	0.017	0.000	0.000	0.000	0.000
69	A	90	PHE	0	-0.012	-0.018	11.342	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.869	0.950	11.646	-0.312	-0.312	0.000	0.000	0.000	0.000
71	A	92	LEU	0	0.036	0.022	11.514	0.065	0.065	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.047	-0.026	9.663	0.021	0.021	0.000	0.000	0.000	0.000
73	A	94	GLN	0	-0.064	-0.033	7.345	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	95	LEU	0	-0.070	-0.030	6.821	0.217	0.217	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.058	-0.012	6.792	0.128	0.128	0.000	0.000	0.000	0.000
76	A	97	PRO	0	0.025	0.027	8.712	0.077	0.077	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.074	0.028	12.076	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.779	-0.910	13.724	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	100	ASP	-1	-0.918	-0.952	16.814	0.192	0.192	0.000	0.000	0.000	0.000
80	A	101	ILE	0	0.082	0.038	14.752	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.031	-0.005	14.675	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.880	0.937	18.500	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.889	-0.935	21.313	0.093	0.093	0.000	0.000	0.000	0.000
84	A	105	TYR	0	-0.060	-0.050	16.984	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	106	LEU	0	0.000	0.012	21.797	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	107	TYR	0	0.047	0.028	24.099	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.091	0.050	26.109	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.011	-0.014	25.198	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.008	-0.007	26.104	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.815	-0.880	27.383	0.024	0.024	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.805	0.930	29.637	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	113	PHE	0	-0.026	-0.028	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.951	0.966	27.411	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	115	TYR	0	-0.021	-0.040	26.007	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.016	0.036	21.143	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.807	0.891	22.622	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	118	ALA	0	-0.033	-0.014	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.019	-0.012	18.372	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.033	0.014	18.946	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.035	0.017	19.266	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	122	PHE	0	-0.016	-0.019	18.757	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.036	0.009	10.133	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.043	0.019	15.679	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	125	ARG	1	0.854	0.930	17.524	0.093	0.093	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.074	-0.043	14.728	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.045	-0.026	11.551	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.876	0.933	12.249	0.006	0.006	0.000	0.000	0.000	0.000
108	A	129	PRO	0	0.012	0.008	15.995	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.721	-0.841	18.751	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	131	LYS	1	0.979	1.007	22.106	0.066	0.066	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.900	-0.965	18.227	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.042	-0.020	19.883	0.016	0.016	0.000	0.000	0.000	0.000
113	A	134	TYR	0	0.008	-0.006	22.214	0.014	0.014	0.000	0.000	0.000	0.000
114	A	135	THR	0	-0.008	-0.020	24.806	0.010	0.010	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.034	-0.009	20.642	0.011	0.011	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.030	-0.027	22.002	0.010	0.010	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.769	-0.865	25.853	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	139	PRO	0	0.019	0.015	28.182	0.002	0.002	0.000	0.000	0.000	0.000
119	A	140	PHE	0	-0.037	-0.016	25.631	0.005	0.005	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.014	-0.011	30.455	0.001	0.001	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.903	-0.944	32.790	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.823	-0.875	31.144	0.020	0.020	0.000	0.000	0.000	0.000
123	A	144	ARG	1	1.056	1.019	33.745	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	145	ARG	1	0.672	0.800	30.217	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.964	0.989	34.098	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	147	LEU	0	0.006	0.010	28.883	0.005	0.005	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.913	0.957	31.769	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.889	0.948	28.428	0.024	0.024	0.000	0.000	0.000	0.000
129	A	150	LYS	1	0.877	0.926	29.840	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.017	-0.018	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.958	0.983	28.973	0.047	0.047	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.035	0.021	32.524	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	GLY	0	0.056	0.047	35.275	0.002	0.002	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.057	-0.043	34.195	0.001	0.001	0.000	0.000	0.000	0.000
135	A	156	SER	0	0.041	0.028	34.846	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.046	-0.028	35.028	0.003	0.003	0.000	0.000	0.000	0.000
137	A	158	THR	0	-0.021	-0.036	31.021	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	159	TYR	0	0.004	-0.004	33.819	0.006	0.006	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.058	-0.019	27.561	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.801	-0.900	30.076	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.757	-0.860	31.888	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	163	PHE	0	-0.098	-0.050	23.649	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	164	ILE	0	-0.004	-0.011	25.886	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.835	-0.919	27.682	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.800	-0.865	27.849	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.096	-0.056	22.071	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.016	0.001	24.633	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.012	0.002	26.874	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.830	0.914	27.480	0.038	0.038	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.773	-0.866	25.156	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.757	0.850	21.790	0.078	0.078	0.000	0.000	0.000	0.000
152	A	173	VAL	0	0.069	0.032	23.060	0.010	0.010	0.000	0.000	0.000	0.000
153	A	174	CYS	0	-0.075	-0.018	22.116	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.049	-0.033	21.675	0.002	0.002	0.000	0.000	0.000	0.000
155	A	176	THR	0	0.056	0.024	17.227	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	177	SER	0	-0.041	-0.027	19.707	0.013	0.013	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.033	-0.011	18.936	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	179	TRP	0	-0.005	0.004	17.428	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.876	0.911	19.848	0.119	0.119	0.000	0.000	0.000	0.000
160	A	181	MET	0	-0.004	0.016	21.895	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.845	0.897	23.629	0.138	0.138	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.887	0.923	26.704	0.074	0.074	0.000	0.000	0.000	0.000
163	A	184	ARG	1	0.758	0.815	29.794	0.041	0.041	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.719	-0.854	30.720	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	186	ILE	0	-0.019	-0.004	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.058	-0.035	25.945	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	188	GLU	-1	-0.856	-0.924	29.851	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.893	-0.929	33.225	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	190	LEU	0	-0.179	-0.092	28.898	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.908	-0.948	31.495	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	192	LEU	0	-0.111	-0.049	26.074	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.118	-0.072	27.812	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.822	-0.898	30.722	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.054	0.031	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.906	0.968	32.785	0.028	0.028	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.031	0.014	35.387	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	SER	0	-0.038	-0.011	37.901	0.003	0.003	0.000	0.000	0.000	0.000
178	A	199	PRO	0	0.051	0.012	39.096	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	LEU	0	-0.011	-0.024	41.863	0.000	0.000	0.000	0.000	0.000	0.000
180	A	201	GLY	0	0.017	0.021	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	SER	0	0.005	0.021	43.533	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.051	-0.042	46.056	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.904	-0.970	45.942	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	205	ASP	-1	-0.921	-0.945	46.840	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.053	-0.033	49.184	0.000	0.000	0.000	0.000	0.000	0.000
186	A	207	LEU	0	-0.119	-0.058	49.612	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	GLU	-1	-0.979	-0.976	48.311	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-1.065	-1.014	52.376	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLY)