FMO DATABASE

FMODB ID: 98VJ2

Calculation Name: 3B5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5O

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWS1

Base Structure: X-ray

Registration Date: 2023-09-23

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2802302.123687
FMO2-HF: Nuclear repulsion	2713164.043973
FMO2-HF: Total energy	-89138.079714
FMO2-MP2: Total energy	-89399.087479

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
2.974	7.99	1.259	-2.616	-3.658	-0.007

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.123 / q_NPA : 0.066

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	2	GLU	-1	-0.855	-0.938	2.661	-5.222	-1.999	0.908	-1.974	-2.157	-0.007
4	A	3	PHE	0	0.072	0.041	2.925	0.492	1.137	0.049	-0.199	-0.495	0.000
5	A	4	ASN	0	-0.036	-0.007	3.385	2.543	3.108	0.007	-0.211	-0.361	0.000
6	A	5	HIS	0	0.001	-0.002	6.158	0.778	0.778	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.011	0.016	7.842	0.415	0.415	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.031	-0.005	7.387	0.327	0.327	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.885	0.955	9.869	1.001	1.001	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.025	-0.026	11.875	0.191	0.191	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.006	0.007	11.679	0.125	0.125	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.002	-0.016	13.002	0.164	0.164	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.057	-0.024	15.835	0.041	0.041	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.027	-0.004	17.352	0.052	0.052	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.014	0.012	18.649	0.046	0.046	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.021	-0.009	20.168	0.035	0.035	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.068	-0.029	20.931	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.815	-0.915	23.195	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.099	-0.076	22.350	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.045	0.019	25.937	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.014	-0.006	28.005	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.011	0.003	24.878	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.029	-0.024	26.993	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.017	-0.003	28.940	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.041	-0.044	31.297	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.859	-0.888	31.768	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.043	0.034	30.768	0.014	0.014	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.019	-0.015	32.512	0.008	0.008	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.046	0.012	35.153	0.008	0.008	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.015	-0.011	34.254	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.091	-0.057	36.453	0.009	0.009	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.052	-0.009	38.925	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.011	0.008	38.076	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.051	-0.023	42.153	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.050	-0.028	43.748	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.011	0.020	43.622	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.011	-0.001	45.708	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.051	0.009	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.025	0.005	45.111	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.002	0.022	43.961	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.060	0.023	39.445	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.020	0.018	40.259	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.030	-0.034	40.682	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.015	-0.014	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	MET	0	0.010	0.011	34.555	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.038	-0.026	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.034	0.023	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.042	-0.043	28.018	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.040	-0.036	32.519	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.041	-0.021	33.242	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.024	0.008	24.992	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.035	0.019	27.449	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.870	0.935	28.080	0.058	0.058	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.847	-0.927	29.546	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.014	0.001	23.573	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.031	0.045	24.332	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.010	0.006	25.340	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	PHE	0	-0.011	-0.022	23.405	0.010	0.010	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.036	0.005	19.799	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.733	-0.825	21.166	0.038	0.038	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.078	-0.035	23.223	0.018	0.018	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.031	0.013	17.918	0.017	0.017	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.838	0.905	18.542	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.817	0.887	19.837	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.769	0.884	19.007	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.027	0.009	15.692	0.025	0.025	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.031	-0.022	16.954	0.049	0.049	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.050	-0.016	19.549	0.024	0.024	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.018	0.002	15.824	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.012	-0.003	16.125	0.058	0.058	0.000	0.000	0.000	0.000
71	A	70	TRP	0	0.017	0.005	10.965	0.063	0.063	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.014	-0.032	14.121	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.019	0.009	12.922	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.020	0.007	10.800	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.013	-0.011	13.445	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.085	-0.053	16.322	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.820	-0.908	13.516	-0.166	-0.166	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.018	-0.011	15.875	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.064	-0.037	18.167	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.853	-0.910	19.059	0.030	0.030	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.060	-0.043	16.866	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.029	-0.011	20.796	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.856	-0.933	23.831	0.006	0.006	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.840	-0.882	22.664	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.860	-0.922	23.873	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.069	-0.051	26.496	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.043	0.029	28.279	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.070	-0.027	25.239	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.043	-0.045	25.181	0.007	0.007	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.048	-0.038	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.017	-0.011	31.629	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.030	-0.013	32.476	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.045	-0.017	33.645	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.024	0.024	31.173	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.084	0.019	25.388	0.006	0.006	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.012	-0.001	30.562	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.017	-0.004	32.726	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.015	-0.002	31.620	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.017	0.014	32.120	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.010	-0.018	34.955	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.838	-0.921	37.897	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.010	0.016	38.482	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.012	-0.009	36.908	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.813	-0.901	40.587	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.978	-0.998	42.999	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.009	-0.010	43.085	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.054	-0.018	41.729	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.019	0.003	45.623	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.057	-0.027	42.304	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.016	-0.008	42.918	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.026	0.023	38.140	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.799	0.898	39.447	0.045	0.045	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.084	-0.050	40.577	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.001	0.001	39.081	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.038	-0.016	39.463	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.000	-0.006	36.468	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.018	-0.020	38.341	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.022	-0.016	38.526	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.031	0.014	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.023	0.006	33.548	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.027	-0.015	33.668	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.819	0.883	33.013	0.098	0.098	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.018	0.039	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.026	0.010	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.905	0.950	29.763	0.051	0.051	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.025	-0.017	27.180	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.044	0.030	24.206	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.010	0.010	25.037	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.105	-0.070	26.058	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.025	-0.005	21.877	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.025	-0.021	20.244	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.843	-0.913	22.548	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.762	0.883	20.397	0.119	0.119	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.065	-0.052	15.690	0.010	0.010	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.039	0.017	14.158	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.757	-0.888	12.179	0.011	0.011	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.017	0.010	13.748	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.026	0.005	16.533	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.018	0.012	12.475	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.014	0.016	13.493	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.019	-0.017	14.383	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.005	-0.038	15.782	0.012	0.012	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.092	-0.071	11.711	-0.112	-0.112	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.012	0.007	14.582	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.028	0.038	17.573	0.013	0.013	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.815	-0.882	13.500	-0.582	-0.582	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.007	-0.009	15.913	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.039	-0.050	17.669	0.025	0.025	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.009	-0.009	20.830	0.030	0.030	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.033	0.028	19.692	0.017	0.017	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.008	0.009	22.155	0.022	0.022	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.762	-0.876	24.830	-0.147	-0.147	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.017	0.014	26.210	0.017	0.017	0.000	0.000	0.000	0.000
154	A	153	THR	0	-0.011	-0.022	26.745	0.012	0.012	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.048	-0.024	28.549	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.024	-0.012	30.310	0.012	0.012	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.013	0.009	31.542	0.009	0.009	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.946	0.992	33.571	0.133	0.133	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.037	-0.029	34.483	0.008	0.008	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.007	-0.002	36.247	0.008	0.008	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.930	-0.970	36.826	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	161	TRP	0	-0.071	-0.032	39.601	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.037	-0.014	40.164	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.030	-0.028	40.688	0.008	0.008	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.934	-0.958	44.303	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.063	-0.043	45.706	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.061	-0.028	42.930	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.043	0.034	36.729	0.003	0.003	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.015	0.019	40.078	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.816	0.882	38.782	0.046	0.046	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.810	-0.891	36.603	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.029	0.035	34.939	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.003	0.003	33.740	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.033	-0.018	30.008	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.010	-0.002	28.883	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.048	0.015	29.460	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.026	-0.024	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.710	0.844	25.816	0.089	0.089	0.000	0.000	0.000	0.000
179	A	178	HIS	0	-0.058	-0.030	23.775	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.060	-0.022	24.215	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.953	-0.933	25.613	-0.145	-0.145	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.010	-0.013	11.188	0.007	0.007	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.077	0.063	10.171	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.063	0.056	10.903	0.037	0.037	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.891	0.945	6.975	1.521	1.521	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.075	-0.064	6.047	-0.261	-0.261	0.000	0.000	0.000	0.000
187	A	193	SER	0	0.005	-0.009	6.624	0.384	0.384	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.018	-0.002	7.514	0.284	0.284	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.046	-0.017	2.607	-0.379	-0.069	0.294	-0.184	-0.419	0.000
190	A	196	ALA	0	-0.043	-0.009	4.042	2.117	2.390	0.001	-0.048	-0.226	0.000
191	A	197	TYR	0	-0.032	-0.008	6.594	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.036	0.010	5.858	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.028	-0.019	6.530	0.428	0.428	0.000	0.000	0.000	0.000
194	A	200	PRO	0	-0.005	-0.023	6.344	-0.255	-0.255	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.911	-0.956	8.624	0.183	0.183	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.844	-0.912	11.327	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	203	PHE	0	-0.042	-0.034	5.022	-0.230	-0.230	0.000	0.000	0.000	0.000
198	A	204	GLY	0	0.000	0.008	10.926	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.758	-0.862	14.718	-0.134	-0.134	0.000	0.000	0.000	0.000
200	A	206	PHE	0	-0.011	0.006	10.678	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.010	-0.008	13.308	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.021	-0.008	14.648	0.024	0.024	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.022	0.006	16.909	0.026	0.026	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.022	-0.004	14.626	0.008	0.008	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.810	0.892	17.093	0.310	0.310	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.022	0.011	19.851	0.020	0.020	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.008	0.010	20.088	0.031	0.031	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.022	0.011	19.518	0.014	0.014	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.836	-0.890	22.607	-0.202	-0.202	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.036	-0.014	25.151	0.016	0.016	0.000	0.000	0.000	0.000
211	A	217	MET	0	0.004	0.007	23.752	0.009	0.009	0.000	0.000	0.000	0.000
212	A	218	GLN	0	0.034	0.022	26.629	0.007	0.007	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.010	-0.011	28.370	0.012	0.012	0.000	0.000	0.000	0.000
214	A	220	TRP	0	-0.023	-0.006	29.587	0.008	0.008	0.000	0.000	0.000	0.000
215	A	221	TRP	0	0.012	-0.003	28.378	0.015	0.015	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.043	-0.031	31.915	0.003	0.003	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.843	-0.903	34.577	-0.088	-0.088	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.005	0.006	34.669	0.007	0.007	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.030	0.018	36.607	0.005	0.005	0.000	0.000	0.000	0.000
220	A	226	GLN	0	-0.043	-0.031	38.403	0.004	0.004	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.762	-0.851	39.539	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.011	0.027	40.597	0.005	0.005	0.000	0.000	0.000	0.000
223	A	229	ILE	0	-0.013	-0.016	42.446	0.004	0.004	0.000	0.000	0.000	0.000
224	A	230	SER	0	-0.092	-0.066	44.602	0.004	0.004	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.021	-0.039	46.585	0.002	0.002	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.876	-0.901	48.766	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	233	VAL	0	-0.075	-0.028	48.605	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	VAL	0	-0.004	-0.002	51.732	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.003	0.008	53.114	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	SER	0	-0.057	-0.029	54.638	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)