FMO DATABASE

FMODB ID: VQGY1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2246789.824079
FMO2-HF: Nuclear repulsion	2168413.511523
FMO2-HF: Total energy	-78376.312556
FMO2-MP2: Total energy	-78603.085118

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.
0.929	2.274	-0.007	-0.598	-0.74	0.002

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 : 0.005 / q_NPA : -0.010

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	0.911	0.942	3.766	-0.144	1.201	-0.007	-0.598	-0.740	0.002
4	A	9	ALA	0	0.054	0.026	6.264	0.633	0.633	0.000	0.000	0.000	0.000
5	A	10	TRP	0	0.025	0.004	7.767	0.255	0.255	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.016	-0.008	10.603	-0.264	-0.264	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.868	0.923	11.939	0.841	0.841	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.002	0.017	14.210	0.010	0.010	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.013	-0.009	17.976	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	15	SER	0	-0.051	-0.052	20.178	0.000	0.000	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.016	0.019	18.277	0.025	0.025	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.896	0.957	17.410	0.258	0.258	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.917	0.943	12.072	0.553	0.553	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.050	0.050	15.431	0.052	0.052	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.884	-0.957	12.038	-0.654	-0.654	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.011	-0.010	10.849	0.055	0.055	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.019	-0.011	11.786	0.081	0.081	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.889	-0.914	14.806	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.016	0.016	16.676	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.018	-0.016	18.203	0.053	0.053	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.040	-0.004	20.518	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.018	-0.007	22.907	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.911	-0.922	18.813	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.074	-0.030	21.085	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.815	-0.902	23.323	-0.185	-0.185	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.033	0.025	25.340	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.013	0.012	26.699	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.774	-0.854	21.780	-0.351	-0.351	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.006	0.002	23.652	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.018	0.013	25.209	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	HIS	0	-0.008	-0.003	23.353	0.018	0.018	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.024	0.021	23.146	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.034	0.005	23.925	0.006	0.006	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.018	0.005	26.784	0.015	0.015	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.806	0.880	24.985	0.258	0.258	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.026	0.015	22.885	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.016	0.012	25.572	0.017	0.017	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.889	0.935	27.480	0.116	0.116	0.000	0.000	0.000	0.000
39	A	44	TRP	0	-0.051	-0.048	30.162	0.005	0.005	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.025	-0.018	27.401	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.023	0.018	28.555	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.048	-0.002	30.221	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.016	-0.030	33.303	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.815	0.899	35.699	0.065	0.065	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.039	0.003	38.237	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.935	-0.954	36.538	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	52	HIS	0	-0.048	-0.019	33.688	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.036	0.009	30.180	0.006	0.006	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.037	0.020	32.090	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.002	0.000	29.899	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.043	0.011	27.031	0.012	0.012	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.002	0.010	30.031	0.009	0.009	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.033	0.003	31.475	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	HIS	1	0.791	0.899	32.314	0.124	0.124	0.000	0.000	0.000	0.000
55	A	60	CYS	0	-0.049	-0.021	31.448	0.006	0.006	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.009	0.013	34.304	0.007	0.007	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.011	0.010	37.285	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.002	-0.006	35.922	0.007	0.007	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.773	-0.852	37.637	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.021	0.008	39.426	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.028	-0.018	41.404	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.004	-0.018	40.501	0.005	0.005	0.000	0.000	0.000	0.000
63	A	68	CYS	0	-0.010	-0.004	42.626	0.005	0.005	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.909	0.964	45.077	0.061	0.061	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.062	-0.040	44.866	0.003	0.003	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.079	-0.024	44.614	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.049	0.023	46.967	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.032	-0.010	49.202	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.039	-0.002	43.608	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.053	-0.068	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.031	-0.006	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.760	-0.869	38.509	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.787	-0.855	37.794	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.028	-0.002	38.554	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.007	-0.016	34.370	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.025	-0.016	33.868	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.032	-0.015	34.006	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.035	-0.004	33.783	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.020	-0.020	29.839	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.010	0.011	29.715	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.851	-0.940	28.482	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.028	0.010	26.756	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.020	-0.001	23.163	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	89	GLH	0	-0.053	-0.063	21.963	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	90	TYR	0	-0.048	-0.019	21.231	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.032	-0.012	16.418	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.051	-0.015	17.494	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.002	0.010	19.500	0.007	0.007	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.864	-0.906	21.481	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.028	-0.010	23.504	0.003	0.003	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.043	0.026	25.477	0.009	0.009	0.000	0.000	0.000	0.000
92	A	97	SER	0	0.031	-0.012	28.525	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.013	0.007	30.549	0.004	0.004	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.054	0.024	25.811	0.009	0.009	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.898	0.938	25.352	0.134	0.134	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.049	-0.027	27.349	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.010	0.002	25.199	0.010	0.010	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.026	0.014	21.304	0.010	0.010	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.052	0.035	21.638	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.003	-0.022	23.069	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.034	0.022	19.349	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.056	0.029	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.907	0.944	20.715	0.045	0.045	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.052	-0.032	21.114	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.037	0.022	17.018	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.797	-0.897	20.029	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.935	0.970	23.006	0.069	0.069	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.809	0.869	18.181	0.141	0.141	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.033	0.016	18.707	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.833	-0.893	22.419	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.004	0.007	25.131	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.002	0.003	22.254	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.020	-0.005	24.262	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.057	-0.044	26.277	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.006	-0.004	26.646	0.007	0.007	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.789	0.899	26.175	0.185	0.185	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.008	-0.012	28.205	0.001	0.001	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.034	0.028	31.567	0.008	0.008	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.053	-0.012	32.357	0.008	0.008	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.007	-0.012	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.033	0.022	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	HIS	0	-0.082	-0.057	27.146	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.067	0.041	31.873	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.030	0.018	35.006	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.982	0.970	37.061	0.034	0.034	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.835	-0.894	38.523	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.066	0.049	37.311	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.854	0.916	30.694	0.091	0.091	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.863	-0.907	37.005	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.781	0.842	39.840	0.056	0.056	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.023	0.017	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.866	0.931	34.039	0.076	0.076	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.823	0.891	37.640	0.046	0.046	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.045	0.027	39.739	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.843	-0.920	34.732	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.061	-0.041	37.654	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.016	0.006	39.359	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.030	0.016	38.154	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.022	-0.011	36.868	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.017	0.008	38.395	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	PHE	0	0.046	0.006	41.910	0.002	0.002	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.714	-0.817	35.576	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.003	0.001	38.639	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.024	-0.020	39.578	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.886	-0.939	42.216	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.055	-0.016	37.290	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.002	0.001	36.168	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	GLY	0	-0.034	-0.002	37.868	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.039	-0.001	36.267	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.006	-0.045	41.857	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	THR	0	0.047	-0.002	44.989	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.000	0.008	47.145	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.809	-0.869	41.960	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.025	0.016	42.280	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.027	-0.019	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.903	0.955	43.898	0.026	0.026	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.043	-0.022	39.172	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.031	-0.022	36.925	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.014	0.028	41.775	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.029	-0.020	45.410	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.009	0.015	45.412	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.966	0.975	47.866	0.039	0.039	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.022	-0.019	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.009	0.004	45.769	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.024	-0.053	49.234	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.940	0.965	45.918	0.069	0.069	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.884	-0.912	47.212	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.082	-0.019	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	PHE	0	0.007	0.001	42.616	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.884	-0.932	41.836	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.036	-0.029	39.485	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.004	-0.003	39.642	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.004	0.010	35.505	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.011	0.002	36.377	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	PRO	0	0.034	0.016	34.165	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.015	-0.009	29.517	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.022	-0.022	31.574	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.740	-0.828	33.066	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.005	0.006	32.652	0.003	0.003	0.000	0.000	0.000	0.000
180	A	185	GLN	0	0.037	0.014	28.007	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.808	0.872	32.159	0.120	0.120	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.000	0.001	35.277	0.004	0.004	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.019	0.004	30.035	0.003	0.003	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.015	-0.013	30.689	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.033	34.176	0.005	0.005	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.807	0.874	37.345	0.099	0.099	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.052	0.014	32.540	0.004	0.004	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.883	-0.954	35.713	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.029	-0.011	37.765	0.007	0.007	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.031	-0.024	37.852	0.007	0.007	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.796	-0.877	35.746	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.023	-0.008	38.962	0.005	0.005	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.038	-0.018	42.424	0.006	0.006	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.780	0.851	35.280	0.105	0.105	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.002	0.021	40.990	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.058	-0.033	43.343	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.893	0.946	44.802	0.061	0.061	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.043	-0.023	42.567	0.003	0.003	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.008	0.017	45.255	0.004	0.004	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.026	-0.017	46.066	-0.003	-0.003	0.000	0.000	0.000	0.000

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