FMO DATABASE

FMODB ID: J2L69

Calculation Name: 4G9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G9Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q930A6

Base Structure: X-ray

Registration Date: 2023-09-26

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2847727.132932
FMO2-HF: Nuclear repulsion	2757614.572069
FMO2-HF: Total energy	-90112.560864
FMO2-MP2: Total energy	-90381.197865

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-18.962	-12.575	6.441	-3.601	-9.227	-0.016

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.004

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	12	PRO	0	-0.015	-0.005	3.771	-0.872	0.777	-0.014	-0.739	-0.896	0.002
4	A	13	ASN	0	0.039	0.021	6.100	0.530	0.530	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.024	0.002	5.098	0.280	0.280	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.923	-0.971	7.799	-0.349	-0.349	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.008	0.024	11.070	0.156	0.156	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.681	0.813	7.140	0.925	0.925	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.869	0.933	12.578	0.499	0.499	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.011	0.011	14.211	0.072	0.072	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.092	0.039	11.749	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.047	0.006	7.755	0.134	0.134	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.845	-0.904	10.162	0.517	0.517	0.000	0.000	0.000	0.000
14	A	23	GLN	0	0.045	0.031	13.504	0.007	0.007	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.015	0.032	11.620	0.044	0.044	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.856	0.896	8.770	-0.678	-0.678	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.086	-0.040	14.162	0.026	0.026	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.015	-0.003	16.820	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.006	-0.008	15.859	0.024	0.024	0.000	0.000	0.000	0.000
20	A	29	PRO	0	0.042	0.020	13.069	0.072	0.072	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.002	-0.004	11.911	0.263	0.263	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.043	0.027	11.555	0.292	0.292	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.749	-0.838	6.903	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.020	0.008	7.298	0.813	0.813	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.022	-0.024	6.556	1.410	1.410	0.000	0.000	0.000	0.000
26	A	35	THR	0	-0.002	0.000	6.666	0.155	0.155	0.000	0.000	0.000	0.000
27	A	36	GLN	0	0.001	-0.018	2.280	-8.323	-6.721	2.124	-1.611	-2.115	-0.022
28	A	37	GLN	0	0.017	-0.002	2.642	-4.408	-0.701	1.419	-2.076	-3.051	-0.001
29	A	38	ARG	1	0.919	0.968	3.704	-4.452	-4.399	0.002	0.136	-0.191	0.001
30	A	39	LEU	0	0.008	0.024	6.865	-0.767	-0.767	0.000	0.000	0.000	0.000
31	A	40	TYR	0	0.057	0.011	3.369	-1.063	-0.599	0.036	-0.102	-0.397	0.000
32	A	41	GLY	0	0.001	0.010	2.619	-2.677	-2.162	2.884	-1.703	-1.696	0.007
33	A	42	ASP	-1	-0.952	-0.969	3.134	-1.095	-2.850	-0.009	2.503	-0.739	-0.003
34	A	43	VAL	0	0.004	-0.009	5.970	-0.432	-0.432	0.000	0.000	0.000	0.000
35	A	44	TRP	0	-0.087	-0.069	6.593	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.082	-0.030	4.435	-0.052	0.100	-0.001	-0.009	-0.142	0.000
37	A	46	ARG	1	0.851	0.914	7.864	0.583	0.583	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.016	0.005	10.957	0.016	0.016	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.014	0.006	13.357	0.053	0.053	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.006	0.006	15.156	0.068	0.068	0.000	0.000	0.000	0.000
41	A	50	ASN	0	0.003	0.012	14.093	-0.189	-0.189	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.995	0.966	9.327	1.932	1.932	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.849	0.914	12.934	0.615	0.615	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.763	-0.871	16.361	-0.582	-0.582	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.826	0.897	11.642	1.034	1.034	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.012	0.031	14.329	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.010	0.011	15.501	0.064	0.064	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.017	0.006	17.141	0.067	0.067	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.031	-0.027	13.928	0.053	0.053	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.009	0.003	16.803	0.060	0.060	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.009	0.004	19.400	0.055	0.055	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.018	0.011	18.720	0.048	0.048	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.029	-0.017	16.171	0.042	0.042	0.000	0.000	0.000	0.000
54	A	63	ILE	0	-0.019	-0.003	20.448	0.043	0.043	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.003	0.001	23.939	0.035	0.035	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.823	0.898	20.471	0.182	0.182	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.070	-0.026	24.284	0.024	0.024	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.855	-0.910	19.877	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.042	0.009	20.583	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.041	0.015	20.493	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.000	0.011	16.179	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.018	0.002	16.545	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.002	0.011	17.936	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.045	-0.019	8.291	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.010	-0.020	10.362	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.006	-0.004	15.188	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.825	-0.905	14.128	-1.103	-1.103	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.019	0.000	10.035	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	78	ALA	0	-0.034	-0.022	13.502	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.007	0.006	16.280	0.021	0.021	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.877	-0.910	12.148	-1.193	-1.193	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.108	-0.064	11.433	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	82	GLY	0	-0.001	0.008	14.885	0.043	0.043	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.076	-0.027	17.802	0.079	0.079	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.912	0.942	20.270	0.462	0.462	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.072	0.025	23.452	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	SER	0	0.061	0.031	24.866	0.006	0.006	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.777	-0.873	23.139	-0.523	-0.523	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.004	0.013	20.242	0.015	0.015	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.013	0.002	24.263	0.029	0.029	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.745	-0.839	27.851	-0.248	-0.248	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.044	-0.035	23.474	0.017	0.017	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.022	-0.011	25.315	0.022	0.022	0.000	0.000	0.000	0.000
84	A	93	THR	0	0.001	0.005	28.025	0.028	0.028	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.012	0.006	29.136	0.020	0.020	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.002	-0.014	25.167	0.018	0.018	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.000	0.012	29.690	0.016	0.016	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.013	-0.015	32.653	0.021	0.021	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.012	0.002	30.826	0.011	0.011	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.046	-0.019	28.323	0.000	0.000	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.010	0.014	30.624	0.017	0.017	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.065	0.016	32.135	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	102	GLY	0	-0.015	-0.005	33.078	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.900	0.958	27.488	0.151	0.151	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.072	0.053	28.079	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	105	MET	0	0.006	0.005	29.341	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.038	-0.011	27.493	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.037	-0.040	25.136	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.028	0.022	25.732	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.021	0.020	27.017	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	PRO	0	-0.007	-0.016	21.680	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.034	0.014	22.128	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.029	-0.011	23.494	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.841	-0.899	20.826	-0.453	-0.453	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.019	-0.018	19.569	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.011	-0.011	20.855	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.014	0.014	23.696	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.823	0.901	18.930	0.523	0.523	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.791	0.877	15.610	0.921	0.921	0.000	0.000	0.000	0.000
110	A	119	GLY	0	-0.018	0.007	21.952	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.054	-0.019	23.219	0.009	0.009	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.043	0.027	26.461	0.016	0.016	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.002	-0.042	30.071	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.931	-0.957	32.368	-0.305	-0.305	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.007	-0.008	27.147	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.054	-0.021	28.329	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.009	-0.008	30.529	0.006	0.006	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.022	0.002	32.050	0.012	0.012	0.000	0.000	0.000	0.000
119	A	128	VAL	0	0.003	-0.008	35.834	0.001	0.001	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.940	-0.968	38.186	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.031	-0.019	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.011	-0.016	40.014	0.006	0.006	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.020	0.023	39.229	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.047	-0.028	34.066	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	PRO	0	-0.012	-0.022	38.782	0.009	0.009	0.000	0.000	0.000	0.000
126	A	135	LEU	0	0.010	0.017	40.110	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.889	-0.943	41.391	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.789	-0.921	43.094	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.954	-0.953	46.472	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.005	-0.005	42.128	0.005	0.005	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.774	-0.858	43.161	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.004	0.005	44.609	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	GLN	0	0.009	0.014	45.953	0.009	0.009	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.761	0.854	41.158	0.127	0.127	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.002	-0.011	44.585	0.004	0.004	0.000	0.000	0.000	0.000
136	A	145	THR	0	-0.014	-0.015	46.980	0.006	0.006	0.000	0.000	0.000	0.000
137	A	146	THR	0	-0.063	-0.036	45.305	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.002	-0.008	43.503	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.014	0.011	46.651	0.004	0.004	0.000	0.000	0.000	0.000
140	A	149	ASN	0	-0.027	-0.024	50.064	0.005	0.005	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.055	-0.002	45.661	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.008	-0.020	44.548	0.004	0.004	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.029	0.026	49.350	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.044	-0.029	51.545	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.041	-0.007	49.122	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.013	-0.006	47.591	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.048	0.029	48.685	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.010	0.008	49.302	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.029	0.017	41.927	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.014	0.015	44.754	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	160	GLN	0	-0.049	-0.041	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.007	-0.001	43.425	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.043	-0.027	40.747	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	163	THR	0	-0.002	-0.004	41.845	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.847	-0.909	43.603	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.022	-0.015	40.664	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.013	0.002	36.731	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.054	-0.044	37.589	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.841	0.920	40.314	0.123	0.123	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.872	-0.934	39.929	-0.178	-0.178	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.001	0.021	33.514	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	171	TRP	0	-0.092	-0.092	31.120	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.047	-0.007	35.589	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.854	0.923	33.616	0.236	0.236	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.021	0.016	33.943	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.884	-0.938	30.915	-0.297	-0.297	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.069	-0.031	25.612	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	177	ALA	0	0.052	0.032	27.984	0.024	0.024	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.069	0.023	29.073	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.814	0.883	21.258	0.496	0.496	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.790	-0.885	24.333	-0.475	-0.475	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.831	0.900	25.681	0.256	0.256	0.000	0.000	0.000	0.000
173	A	182	SER	0	0.020	0.016	28.223	0.013	0.013	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.037	0.001	20.511	0.012	0.012	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.002	-0.006	22.838	0.002	0.002	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.003	-0.008	24.641	0.021	0.021	0.000	0.000	0.000	0.000
177	A	186	ILE	0	-0.009	-0.012	24.208	0.019	0.019	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.003	0.007	21.403	0.019	0.019	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.018	0.018	23.234	0.019	0.019	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.026	-0.004	25.461	0.022	0.022	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.010	-0.012	22.886	0.025	0.025	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.045	-0.048	22.030	0.019	0.019	0.000	0.000	0.000	0.000
183	A	192	VAL	0	-0.045	-0.021	23.635	0.017	0.017	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.039	0.031	26.646	0.016	0.016	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.016	0.001	28.402	0.002	0.002	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.015	-0.030	29.639	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.923	-0.941	31.722	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	197	GLN	0	-0.023	-0.024	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.006	0.003	27.769	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.035	0.013	31.366	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	200	PHE	0	0.009	0.014	33.912	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	201	HIS	0	0.061	0.017	30.499	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.005	0.010	27.113	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	203	ASN	0	-0.024	-0.030	30.164	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	204	LYS	1	0.992	1.018	32.727	0.186	0.186	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.006	-0.010	27.446	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.065	-0.027	27.958	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	207	ASP	-1	-0.841	-0.897	30.325	-0.175	-0.175	0.000	0.000	0.000	0.000
199	A	208	ASN	0	-0.077	-0.034	30.474	0.008	0.008	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.011	0.006	29.370	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.085	-0.024	22.621	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	211	SER	0	-0.023	-0.034	23.072	0.032	0.032	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.742	-0.863	24.780	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.824	-0.888	19.955	-0.434	-0.434	0.000	0.000	0.000	0.000
205	A	214	GLN	0	0.056	0.027	20.123	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.014	0.005	20.462	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.006	-0.004	20.896	0.014	0.014	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.783	-0.852	14.654	-0.489	-0.489	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.015	-0.001	17.089	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.008	-0.007	18.842	0.009	0.009	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.032	-0.024	14.696	0.060	0.060	0.000	0.000	0.000	0.000
212	A	221	HIS	0	-0.015	-0.013	11.596	0.090	0.090	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.003	-0.008	15.274	0.017	0.017	0.000	0.000	0.000	0.000
214	A	223	ALA	0	-0.001	0.018	17.006	0.038	0.038	0.000	0.000	0.000	0.000
215	A	224	PHE	0	-0.066	-0.038	11.961	0.115	0.115	0.000	0.000	0.000	0.000
216	A	225	TYR	0	-0.032	-0.019	11.188	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.005	0.010	16.191	0.006	0.006	0.000	0.000	0.000	0.000
218	A	227	GLY	0	0.003	0.026	18.522	0.029	0.029	0.000	0.000	0.000	0.000
219	A	228	TRP	0	0.045	-0.009	15.061	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	229	PRO	0	0.003	-0.005	20.942	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	230	ASN	0	0.010	0.016	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.030	0.034	20.627	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.038	-0.035	22.744	0.003	0.003	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.018	-0.020	24.942	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.028	0.013	25.187	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.032	-0.002	22.854	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	236	PRO	0	-0.003	0.003	26.892	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	237	VAL	0	0.021	0.015	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.029	0.004	27.063	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.798	0.888	29.009	0.034	0.034	0.000	0.000	0.000	0.000
231	A	240	ALA	0	0.025	0.014	30.286	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.031	-0.014	31.358	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PHE	0	0.033	0.001	25.836	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.828	-0.892	31.666	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	244	LYS	1	0.946	0.979	34.560	0.082	0.082	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.790	0.870	33.170	0.167	0.167	0.000	0.000	0.000	0.000
237	A	246	ARG	1	0.762	0.845	29.638	0.131	0.131	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.034	0.005	36.821	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)