FMO DATABASE

FMODB ID: VQL51

Calculation Name: 3GNL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GNL

Chain ID: A

ChEMBL ID:

UniProt ID:

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2814805.435698
FMO2-HF: Nuclear repulsion	2724057.306052
FMO2-HF: Total energy	-90748.129646
FMO2-MP2: Total energy	-91017.044298

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
-109.33	-93.676	4.078	-9.744	-9.989	0.11

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.963

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	11	GLN	0	-0.061	-0.033	3.523	0.055	1.822	0.020	-0.818	-0.968	0.002
4	A	12	LEU	0	0.006	0.012	5.902	-0.619	-0.619	0.000	0.000	0.000	0.000
5	A	13	SER	0	0.043	0.025	7.727	-1.388	-1.388	0.000	0.000	0.000	0.000
6	A	14	LYS	1	1.007	0.987	11.259	-18.271	-18.271	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.876	0.937	14.046	-18.716	-18.716	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.035	-0.025	10.167	-0.597	-0.597	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.904	-0.943	10.707	22.174	22.174	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.913	0.956	11.570	-15.595	-15.595	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.001	0.005	14.039	-0.646	-0.646	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.039	0.007	10.563	-0.546	-0.546	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.066	-0.028	12.496	-0.537	-0.537	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.008	-0.006	14.613	-0.963	-0.963	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.038	0.000	12.673	-0.976	-0.976	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.016	-0.020	14.666	0.548	0.548	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.893	0.938	16.910	-13.920	-13.920	0.000	0.000	0.000	0.000
18	A	26	ASN	0	0.044	0.026	15.018	0.703	0.703	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.727	-0.823	15.979	16.272	16.272	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.891	0.967	15.357	-15.015	-15.015	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.021	0.002	11.561	-1.059	-1.059	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.008	-0.001	15.572	0.493	0.493	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.813	-0.893	12.622	22.484	22.484	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.000	-0.013	15.271	0.274	0.274	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.026	-0.019	17.740	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.059	-0.020	11.865	1.208	1.208	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.823	-0.893	11.347	23.110	23.110	0.000	0.000	0.000	0.000
28	A	36	HIS	0	-0.023	-0.032	8.861	1.533	1.533	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.037	0.012	8.385	3.240	3.240	0.000	0.000	0.000	0.000
30	A	38	TYR	0	0.031	0.016	5.101	4.891	4.891	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.002	0.006	6.038	4.771	4.771	0.000	0.000	0.000	0.000
32	A	40	PRO	0	0.000	-0.006	8.125	1.001	1.001	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.018	0.002	2.936	-4.062	-2.621	0.180	-0.716	-0.906	0.008
34	A	42	PHE	0	0.016	0.006	4.327	2.653	2.895	-0.001	-0.034	-0.207	0.000
35	A	43	ALA	0	0.017	-0.004	5.201	-2.376	-2.362	-0.001	-0.001	-0.011	0.000
36	A	44	VAL	0	-0.008	0.012	7.117	-2.338	-2.338	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.872	0.943	2.494	-103.742	-97.708	1.006	-3.703	-3.338	0.044
38	A	46	ASN	0	-0.025	-0.001	6.314	-4.609	-4.609	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.017	-0.008	8.756	-3.091	-3.091	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.043	-0.010	10.839	-2.389	-2.389	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.040	-0.021	11.075	-1.909	-1.909	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.021	-0.013	11.705	1.468	1.468	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.029	-0.019	13.120	0.126	0.126	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.014	0.011	11.060	-0.302	-0.302	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.001	0.017	13.051	0.191	0.191	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.014	-0.001	11.648	0.246	0.246	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.004	-0.001	13.783	-0.609	-0.609	0.000	0.000	0.000	0.000
48	A	56	GLH	0	-0.074	-0.080	14.387	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.046	0.033	18.449	-0.542	-0.542	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.008	-0.011	21.018	-0.604	-0.604	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.794	-0.917	20.219	15.093	15.093	0.000	0.000	0.000	0.000
52	A	60	GLY	0	-0.027	0.012	19.029	0.766	0.766	0.000	0.000	0.000	0.000
53	A	61	PRO	0	0.074	0.011	15.664	1.053	1.053	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.023	0.024	15.108	1.548	1.548	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.005	-0.014	15.143	1.186	1.186	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.038	-0.016	12.409	1.514	1.514	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.037	0.028	10.740	2.804	2.804	0.000	0.000	0.000	0.000
58	A	66	GLN	0	0.016	-0.001	10.224	2.455	2.455	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.869	0.933	10.656	-21.171	-21.171	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.068	0.057	3.254	-9.980	-8.810	0.063	-0.622	-0.611	0.004
61	A	69	VAL	0	0.048	0.020	5.784	8.307	8.307	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.848	0.905	7.444	-22.848	-22.848	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.028	-0.008	4.864	-3.035	-3.047	-0.001	-0.004	0.017	0.000
64	A	72	SER	0	-0.028	0.000	2.266	-15.119	-10.508	2.811	-3.689	-3.733	0.051
65	A	73	GLY	0	-0.026	-0.016	4.326	-2.182	-1.994	0.000	-0.101	-0.088	0.001
66	A	74	LEU	0	-0.004	-0.007	4.043	-2.018	-1.819	0.001	-0.056	-0.144	0.000
67	A	75	THR	0	-0.004	-0.020	8.010	-2.350	-2.350	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.972	-0.972	11.303	19.440	19.440	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.049	-0.026	10.101	0.175	0.175	0.000	0.000	0.000	0.000
70	A	78	ILE	0	-0.012	-0.004	7.380	-0.380	-0.380	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.824	-0.884	11.478	19.228	19.228	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.053	-0.032	12.015	0.095	0.095	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.726	0.831	14.638	-17.665	-17.665	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.877	0.935	18.237	-14.217	-14.217	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.001	-0.022	20.779	-0.617	-0.617	0.000	0.000	0.000	0.000
76	A	84	ASN	0	0.011	0.003	22.458	0.777	0.777	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.067	0.033	23.422	-0.299	-0.299	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.051	0.015	22.496	0.632	0.632	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.045	-0.022	24.108	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.022	0.007	19.148	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	89	ILE	0	0.024	0.028	20.656	0.558	0.558	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.899	-0.958	22.620	11.299	11.299	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.910	0.948	24.401	-10.359	-10.359	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.949	0.968	24.724	-12.074	-12.074	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.773	-0.856	20.509	15.242	15.242	0.000	0.000	0.000	0.000
86	A	94	ALA	0	-0.026	-0.006	21.144	0.589	0.589	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.006	-0.004	18.200	0.410	0.410	0.000	0.000	0.000	0.000
88	A	96	ASP	-1	-0.831	-0.906	19.830	14.193	14.193	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.042	-0.066	17.810	-0.983	-0.983	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.006	0.005	18.430	0.749	0.749	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.018	-0.006	14.840	-0.548	-0.548	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.045	0.017	17.831	0.134	0.134	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.018	0.001	16.050	-0.645	-0.645	0.000	0.000	0.000	0.000
94	A	102	GLY	0	-0.014	0.005	17.993	0.223	0.223	0.000	0.000	0.000	0.000
95	A	103	MET	0	0.013	0.021	18.899	-0.542	-0.542	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.013	-0.014	22.303	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.046	0.017	25.858	0.151	0.151	0.000	0.000	0.000	0.000
98	A	106	THR	0	0.025	0.002	27.593	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.001	0.018	24.631	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.026	0.006	22.480	0.051	0.051	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.807	0.909	25.993	-9.123	-9.123	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.000	-0.001	29.439	-0.200	-0.200	0.000	0.000	0.000	0.000
103	A	111	ILE	0	-0.024	-0.007	23.570	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.035	-0.025	25.084	0.097	0.097	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.899	-0.949	28.173	9.234	9.234	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.927	-0.974	30.210	10.131	10.131	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.043	-0.017	27.841	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.080	0.040	28.469	0.260	0.260	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.011	-0.014	30.573	0.044	0.044	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.757	0.864	25.570	-12.104	-12.104	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.052	0.039	25.715	0.478	0.478	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.056	-0.026	27.588	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.019	-0.013	27.319	0.301	0.301	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.004	0.027	22.887	0.246	0.246	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.055	-0.042	24.002	-0.391	-0.391	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.778	0.873	19.254	-15.870	-15.870	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.006	0.016	21.907	0.458	0.458	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.008	0.003	16.853	-0.400	-0.400	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.001	-0.001	19.635	0.523	0.523	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.003	-0.010	18.437	0.603	0.603	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.005	0.018	20.801	0.274	0.274	0.000	0.000	0.000	0.000
122	A	130	ASN	0	0.000	-0.012	20.296	0.147	0.147	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.015	0.013	23.806	-0.321	-0.321	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.001	-0.011	27.647	0.156	0.156	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.115	0.053	27.377	0.007	0.007	0.000	0.000	0.000	0.000
126	A	134	TRP	0	0.030	0.014	28.687	0.103	0.103	0.000	0.000	0.000	0.000
127	A	135	GLN	0	0.003	0.007	30.775	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.021	0.003	25.774	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.810	0.924	28.127	-10.310	-10.310	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.877	-0.934	31.817	8.240	8.240	0.000	0.000	0.000	0.000
131	A	139	TRP	0	-0.017	-0.002	28.955	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.007	-0.022	30.541	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.867	-0.931	32.333	8.018	8.018	0.000	0.000	0.000	0.000
134	A	142	GLN	0	0.004	-0.009	36.027	0.017	0.017	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.066	-0.030	33.138	-0.208	-0.208	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.021	0.028	34.374	0.086	0.086	0.000	0.000	0.000	0.000
137	A	145	TRP	0	0.045	0.020	26.128	0.335	0.335	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.003	0.008	30.908	-0.128	-0.128	0.000	0.000	0.000	0.000
139	A	147	ILE	0	0.002	-0.002	27.356	0.444	0.444	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.055	-0.034	25.917	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.030	-0.026	23.383	0.101	0.101	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.763	-0.881	24.076	10.695	10.695	0.000	0.000	0.000	0.000
143	A	151	ALA	0	-0.014	0.002	21.040	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	152	ILE	0	-0.002	0.007	23.146	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.000	0.004	18.074	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.929	0.958	21.908	-11.226	-11.226	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.796	-0.900	14.825	18.601	18.601	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.893	-0.947	17.660	15.407	15.407	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.085	-0.051	20.713	-0.438	-0.438	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.976	1.006	20.027	-14.402	-14.402	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.034	-0.025	22.609	0.328	0.328	0.000	0.000	0.000	0.000
152	A	160	TYR	0	-0.008	-0.004	19.445	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.878	-0.953	22.393	10.917	10.917	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.016	-0.015	17.874	0.425	0.425	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.022	-0.004	21.814	-0.592	-0.592	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.021	0.008	20.785	0.514	0.514	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.018	-0.012	23.397	-0.601	-0.601	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.020	0.005	25.240	0.524	0.524	0.000	0.000	0.000	0.000
159	A	167	PRO	0	0.004	0.014	27.554	-0.352	-0.352	0.000	0.000	0.000	0.000
160	A	168	SER	0	-0.044	-0.025	30.743	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.943	-0.970	34.134	8.171	8.171	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.893	0.954	37.256	-8.089	-8.089	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.016	-0.008	37.859	0.199	0.199	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.033	0.000	34.196	0.011	0.011	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.030	-0.023	37.407	-0.135	-0.135	0.000	0.000	0.000	0.000
166	A	174	TRP	0	-0.041	-0.012	32.385	0.040	0.040	0.000	0.000	0.000	0.000
167	A	175	THR	0	0.031	0.013	38.268	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.944	0.965	38.479	-6.857	-6.857	0.000	0.000	0.000	0.000
169	A	177	GLN	0	0.000	-0.016	38.185	0.228	0.228	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.861	-0.925	35.122	8.652	8.652	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.041	0.017	33.740	0.362	0.362	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.088	-0.038	33.498	0.291	0.291	0.000	0.000	0.000	0.000
173	A	181	PHE	0	-0.032	-0.037	32.748	0.199	0.199	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.043	0.025	30.299	0.326	0.326	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.009	0.009	30.691	-0.148	-0.148	0.000	0.000	0.000	0.000
176	A	184	CYS	0	-0.063	-0.031	28.159	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.001	-0.002	25.908	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.030	-0.008	29.800	-0.170	-0.170	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.943	0.967	32.605	-9.266	-9.266	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.972	-0.975	26.705	11.001	11.001	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.043	0.000	31.267	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.097	0.046	27.447	-0.183	-0.183	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.059	0.013	29.442	-0.186	-0.186	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.036	-0.025	24.242	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	193	PHE	0	0.034	0.024	28.512	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.928	0.957	30.280	-8.649	-8.649	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.037	-0.021	30.545	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.931	0.975	28.492	-10.349	-10.349	0.000	0.000	0.000	0.000
189	A	197	TRP	0	0.064	0.016	31.364	-0.223	-0.223	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.937	0.977	34.560	-7.725	-7.725	0.000	0.000	0.000	0.000
191	A	199	HIS	0	-0.065	-0.024	32.999	-0.313	-0.313	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.910	-0.962	32.223	9.098	9.098	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.028	0.010	36.050	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.009	-0.005	38.966	-0.343	-0.343	0.000	0.000	0.000	0.000
195	A	203	THR	0	0.016	0.009	36.964	-0.242	-0.242	0.000	0.000	0.000	0.000
196	A	204	TRP	0	0.013	-0.003	36.346	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.074	0.033	41.638	-0.140	-0.140	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.023	0.007	41.775	-0.278	-0.278	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.064	-0.021	40.208	-0.126	-0.126	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.038	0.014	44.626	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	209	GLN	0	-0.041	-0.003	47.606	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.020	-0.015	46.663	-0.114	-0.114	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.054	-0.030	46.297	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.022	-0.019	50.040	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.048	-0.031	52.416	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.006	0.021	50.498	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.007	0.010	54.444	0.075	0.075	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.023	-0.017	57.458	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.031	0.012	52.672	0.080	0.080	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.014	0.011	52.018	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	219	THR	0	0.060	0.009	53.834	0.027	0.027	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.882	-0.943	49.379	6.083	6.083	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.003	-0.020	48.420	0.260	0.260	0.000	0.000	0.000	0.000
214	A	222	GLN	0	0.042	0.024	49.914	0.129	0.129	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.061	-0.025	49.259	0.026	0.026	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.985	0.999	41.970	-7.159	-7.159	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.017	0.005	45.958	0.167	0.167	0.000	0.000	0.000	0.000
218	A	226	ARG	1	1.012	1.017	47.717	-6.050	-6.050	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.991	-0.983	41.938	7.582	7.582	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.043	-0.034	41.737	0.173	0.173	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.894	-0.957	43.963	6.313	6.313	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.009	0.006	43.153	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.915	0.953	37.985	-7.904	-7.904	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.009	0.003	40.972	0.169	0.169	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.050	0.034	42.786	0.042	0.042	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.052	-0.028	39.860	0.028	0.028	0.000	0.000	0.000	0.000
227	A	235	VAL	0	-0.011	-0.010	37.422	0.137	0.137	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.946	-0.967	39.837	6.849	6.849	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.905	-0.953	42.574	7.136	7.136	0.000	0.000	0.000	0.000
230	A	238	VAL	0	-0.041	-0.031	36.731	0.030	0.030	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.078	-0.037	36.030	0.149	0.149	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.882	0.956	39.589	-7.033	-7.033	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.968	-0.972	41.502	7.236	7.236	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.013	0.000	43.901	0.058	0.058	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)