FMO DATABASE

FMODB ID: YVGR2

Calculation Name: 2GZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D028

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	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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2245793.646394
FMO2-HF: Nuclear repulsion	2167417.868818
FMO2-HF: Total energy	-78375.777576
FMO2-MP2: Total energy	-78602.506707

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
1.859	3.779	-0.011	-0.954	-0.955	0.005

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.012

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	8	ARG	1	0.923	0.951	3.815	1.225	3.145	-0.011	-0.954	-0.955	0.005
4	A	9	ALA	0	0.054	0.026	6.320	0.519	0.519	0.000	0.000	0.000	0.000
5	A	10	TRP	0	0.023	0.002	8.109	0.312	0.312	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.021	-0.013	10.678	-0.372	-0.372	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.863	0.926	11.750	0.544	0.544	0.000	0.000	0.000	0.000
8	A	13	MET	0	0.008	0.023	14.273	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.011	-0.009	18.036	0.017	0.017	0.000	0.000	0.000	0.000
10	A	15	SER	0	-0.051	-0.034	20.226	0.028	0.028	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.018	0.020	18.327	0.038	0.038	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.912	0.971	17.468	0.232	0.232	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.918	0.939	12.201	0.237	0.237	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.059	0.056	15.512	0.061	0.061	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.884	-0.948	12.553	-0.645	-0.645	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.009	-0.015	11.008	0.029	0.029	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.038	-0.022	11.926	0.051	0.051	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.993	-0.994	14.844	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.017	0.018	16.724	0.024	0.024	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.069	0.032	18.244	0.045	0.045	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.030	-0.009	20.552	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.039	-0.025	22.965	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.914	-0.940	18.170	-0.224	-0.224	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.094	-0.036	21.106	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.835	-0.930	23.348	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.038	0.022	25.415	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.008	0.007	26.720	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.776	-0.879	21.893	-0.323	-0.323	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.004	-0.001	23.718	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.017	0.012	25.281	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	36	HIS	0	-0.031	-0.008	23.531	0.012	0.012	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.024	0.012	23.209	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.039	0.008	23.984	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.012	0.009	26.847	0.009	0.009	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.833	0.900	24.686	0.330	0.330	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.025	0.015	22.928	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.020	0.013	25.560	0.032	0.032	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.905	0.959	27.469	0.235	0.235	0.000	0.000	0.000	0.000
39	A	44	TRP	0	-0.050	-0.043	30.152	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.030	-0.018	26.997	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.025	0.017	28.548	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.041	0.002	30.215	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.025	-0.033	33.299	0.008	0.008	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.880	0.945	35.693	0.158	0.158	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.035	0.001	38.230	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.925	-0.948	36.534	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	52	HIS	0	-0.052	-0.021	33.684	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.037	0.011	30.143	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.031	0.015	32.083	0.006	0.006	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.004	-0.004	29.648	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.042	0.008	27.083	0.019	0.019	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.006	0.004	30.091	0.016	0.016	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.033	0.004	31.540	0.007	0.007	0.000	0.000	0.000	0.000
54	A	59	HIS	1	0.746	0.846	32.666	0.234	0.234	0.000	0.000	0.000	0.000
55	A	60	CYS	0	-0.032	-0.012	31.447	0.009	0.009	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.004	0.013	34.375	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.014	0.005	37.355	0.011	0.011	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.009	-0.010	35.831	0.011	0.011	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.775	-0.873	37.764	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.038	0.020	39.502	0.011	0.011	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.029	-0.018	41.420	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.004	-0.019	40.552	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	CYS	0	-0.013	0.001	42.670	0.008	0.008	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.906	0.967	45.119	0.104	0.104	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.060	-0.043	44.831	0.003	0.003	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.079	-0.021	44.834	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.055	0.023	47.011	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.037	-0.011	49.242	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.028	0.002	43.655	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.032	-0.021	42.901	0.003	0.003	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.041	-0.003	42.322	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.806	-0.892	38.699	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.873	-0.944	37.835	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.025	-0.005	38.596	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.001	-0.006	34.401	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.027	-0.015	33.917	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.028	-0.010	34.050	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.040	-0.009	33.887	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.021	-0.022	30.045	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.023	0.014	29.756	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.841	-0.937	28.534	-0.275	-0.275	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.002	-0.005	26.728	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.018	-0.003	23.251	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	89	GLH	0	-0.051	-0.069	22.006	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	90	TYR	0	-0.061	-0.030	21.311	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.035	-0.012	16.507	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.054	-0.016	17.566	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	93	GLY	0	-0.001	0.008	19.505	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.838	-0.884	21.481	-0.312	-0.312	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.026	-0.004	23.553	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.041	0.019	25.477	0.030	0.030	0.000	0.000	0.000	0.000
92	A	97	SER	0	0.008	-0.026	28.523	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.025	0.013	30.549	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.060	0.025	25.638	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.971	0.990	25.747	0.317	0.317	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.085	-0.054	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.011	0.005	24.991	0.014	0.014	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.025	0.014	21.370	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.050	0.032	21.629	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	105	GLY	0	-0.004	-0.026	23.056	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.034	0.016	19.333	0.013	0.013	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.069	0.035	19.460	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.962	0.979	20.700	0.274	0.274	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.053	-0.026	20.965	0.031	0.031	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.039	0.023	17.256	0.023	0.023	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.891	-0.956	20.087	-0.328	-0.328	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.926	0.962	23.061	0.215	0.215	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.922	0.954	18.283	0.272	0.272	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.030	0.014	18.705	0.016	0.016	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.831	-0.910	22.466	-0.183	-0.183	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	0.005	25.153	0.016	0.016	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.006	-0.002	22.285	0.018	0.018	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.013	-0.008	24.323	0.014	0.014	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.051	-0.035	26.315	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.003	-0.006	26.677	0.015	0.015	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.804	0.925	26.264	0.169	0.169	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.019	-0.014	28.236	0.010	0.010	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.045	0.030	31.602	0.008	0.008	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.040	-0.011	32.522	0.007	0.007	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.016	-0.003	32.740	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.016	0.014	29.464	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	127	HIS	0	-0.085	-0.058	27.109	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.047	0.036	31.923	0.013	0.013	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.021	0.016	35.057	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.965	0.963	36.932	0.111	0.111	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.825	-0.909	38.579	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.080	0.051	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.967	0.980	32.031	0.182	0.182	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.914	-0.948	37.058	-0.127	-0.127	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.811	0.887	39.895	0.101	0.101	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.042	0.027	35.212	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.929	0.972	33.690	0.196	0.196	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.843	0.904	37.692	0.116	0.116	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.054	0.031	39.750	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.895	-0.930	34.448	-0.217	-0.217	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.041	-0.028	37.654	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.001	0.003	39.359	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.038	0.017	38.164	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.035	-0.016	36.912	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.011	0.008	38.395	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	PHE	0	0.037	0.000	41.910	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.709	-0.829	35.754	-0.214	-0.214	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.005	-0.001	38.634	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.044	-0.028	39.569	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.955	-0.976	42.284	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.078	-0.033	37.208	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.017	-0.005	36.216	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	153	GLY	0	-0.043	-0.011	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.013	0.009	36.160	0.003	0.003	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.008	-0.003	41.763	0.008	0.008	0.000	0.000	0.000	0.000
151	A	156	THR	0	0.062	0.006	44.874	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.012	47.011	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.871	-0.931	41.769	-0.157	-0.157	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.041	0.024	42.184	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.026	-0.016	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.888	0.946	43.607	0.119	0.119	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.036	-0.022	39.100	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.032	-0.022	36.868	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.010	0.024	41.775	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.026	-0.020	45.410	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.015	0.016	45.458	0.003	0.003	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.970	0.979	47.866	0.090	0.090	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.026	-0.021	50.398	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.006	0.006	45.783	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.017	-0.014	49.237	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.998	0.993	45.078	0.128	0.128	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.938	-0.968	47.199	-0.103	-0.103	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.058	-0.002	47.313	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	PHE	0	0.008	0.003	42.661	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.895	-0.938	41.714	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.025	-0.019	39.694	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.001	-0.007	39.631	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.002	0.008	35.509	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.012	0.002	36.259	0.006	0.006	0.000	0.000	0.000	0.000
175	A	180	PRO	0	0.032	0.014	34.165	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.014	-0.009	29.516	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.027	-0.023	31.563	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.735	-0.839	33.113	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.004	0.007	32.667	0.005	0.005	0.000	0.000	0.000	0.000
180	A	185	GLN	0	0.041	0.009	28.646	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.809	0.884	32.217	0.147	0.147	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.001	-0.001	35.336	0.008	0.008	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.017	0.005	30.313	0.005	0.005	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.005	-0.009	30.742	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.029	34.244	0.008	0.008	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.815	0.887	37.379	0.134	0.134	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.047	0.013	32.615	0.005	0.005	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.891	-0.960	35.827	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.030	-0.013	37.839	0.009	0.009	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.028	-0.020	37.932	0.008	0.008	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.808	-0.886	35.946	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.012	-0.002	39.030	0.009	0.009	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.042	-0.024	42.503	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.790	0.863	35.111	0.119	0.119	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.003	0.017	41.048	0.005	0.005	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.051	-0.021	43.370	0.006	0.006	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.884	0.940	44.832	0.079	0.079	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.038	-0.017	42.657	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.004	0.020	45.288	0.004	0.004	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.028	-0.018	46.093	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)