FMO DATABASE

FMODB ID: K9463

Calculation Name: 3QKA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKA

Chain ID: A

ChEMBL ID:

UniProt ID: B2HSK3

Base Structure: X-ray

Registration Date: 2023-09-20

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2608863.628131
FMO2-HF: Nuclear repulsion	2522412.560578
FMO2-HF: Total energy	-86451.067553
FMO2-MP2: Total energy	-86700.180435

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-19.642	-11.898	0.466	-3.739	-4.473	0.032

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.886 / q_NPA : -0.956

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	5	VAL	0	-0.021	-0.017	2.632	-25.507	-19.911	0.335	-2.992	-2.939	0.033
4	A	6	GLN	0	0.001	0.018	3.231	6.859	8.100	0.121	-0.505	-0.858	-0.001
5	A	7	VAL	0	0.020	-0.002	4.925	-5.123	-5.017	-0.001	-0.004	-0.101	0.000
6	A	8	GLU	-1	-0.843	-0.894	8.053	24.971	24.971	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.828	0.898	10.742	-20.775	-20.775	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.013	0.008	14.187	-0.655	-0.655	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.026	0.010	17.499	-0.687	-0.687	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.006	0.011	18.998	0.722	0.722	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.033	0.024	17.314	0.093	0.093	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.025	-0.014	12.856	0.929	0.929	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.029	-0.053	12.024	-0.848	-0.848	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.026	-0.011	8.997	2.481	2.481	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.019	-0.005	7.706	-2.417	-2.417	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.017	-0.012	7.226	5.357	5.357	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.032	-0.026	3.031	-9.139	-8.503	0.012	-0.227	-0.422	0.000
18	A	20	ARG	1	0.801	0.871	5.632	-25.377	-25.377	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.084	0.053	7.500	-2.854	-2.854	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.024	0.011	7.034	-2.636	-2.636	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.040	-0.025	11.461	-1.518	-1.518	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.921	0.956	13.246	-16.522	-16.522	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.005	-0.018	10.475	0.958	0.958	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.028	0.017	12.327	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.012	0.000	10.808	2.356	2.356	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.046	0.037	9.675	0.212	0.212	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.049	0.020	11.373	1.105	1.105	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.013	-0.001	7.940	0.742	0.742	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.001	-0.015	6.673	4.826	4.826	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.016	0.009	7.752	1.105	1.105	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.021	-0.008	8.821	-1.033	-1.033	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.048	0.026	4.547	-1.541	-1.376	-0.001	-0.011	-0.153	0.000
33	A	35	LEU	0	0.006	0.004	6.571	-1.146	-1.146	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.023	-0.013	9.158	-2.556	-2.556	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.028	-0.026	8.229	-2.467	-2.467	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.030	0.031	7.871	-1.577	-1.577	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.038	-0.005	9.735	-2.234	-2.234	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.019	-0.007	13.022	-1.838	-1.838	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.982	-1.002	10.041	29.924	29.924	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.003	0.003	13.579	-1.158	-1.158	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.788	-0.894	15.241	14.374	14.374	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.914	0.968	13.872	-21.570	-21.570	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.784	-0.840	16.137	17.567	17.567	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.903	-0.947	18.265	13.101	13.101	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.108	-0.065	18.949	-0.419	-0.419	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.076	-0.040	17.173	0.072	0.072	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.031	-0.030	19.264	-0.649	-0.649	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.021	-0.011	20.554	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.004	0.013	15.527	0.711	0.711	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.018	0.004	15.643	-1.186	-1.186	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.007	0.015	12.318	1.656	1.656	0.000	0.000	0.000	0.000
52	A	54	CYS	0	-0.038	-0.006	12.559	-1.506	-1.506	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.048	0.034	11.558	2.175	2.175	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.004	-0.013	7.235	-3.538	-3.538	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.021	-0.010	11.080	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.002	0.008	13.293	-0.893	-0.893	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.012	-0.016	14.767	-1.406	-1.406	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.025	0.014	14.704	1.424	1.424	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.029	0.008	14.091	1.237	1.237	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.014	0.005	15.996	-1.242	-1.242	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.003	-0.014	16.894	-1.017	-1.017	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.073	0.028	15.913	1.298	1.298	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.859	-0.909	13.875	19.916	19.916	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.007	-0.013	16.135	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.886	0.945	17.426	-15.078	-15.078	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.054	0.047	14.748	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.008	0.006	16.758	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.006	0.001	19.921	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.045	-0.030	16.571	0.049	0.049	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.020	0.007	15.606	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.906	-0.962	11.753	22.844	22.844	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.024	-0.001	13.696	0.908	0.908	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.052	-0.059	14.561	0.447	0.447	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.023	0.023	15.873	-1.033	-1.033	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.006	-0.003	17.800	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	78	HIS	0	0.056	0.036	19.593	-1.164	-1.164	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.972	0.986	22.882	-10.770	-10.770	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.017	-0.012	23.843	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.045	0.025	20.099	0.349	0.349	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.037	0.013	15.427	-0.774	-0.774	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.011	0.010	17.651	-0.668	-0.668	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.019	0.010	16.457	1.178	1.178	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.062	-0.017	14.653	1.288	1.288	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.047	0.018	12.748	1.760	1.760	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.010	-0.013	12.746	-0.914	-0.914	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.037	-0.035	15.373	-1.031	-1.031	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.824	0.890	18.565	-15.725	-15.725	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.046	0.009	15.679	-0.180	-0.180	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.019	0.001	20.042	-0.327	-0.327	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.008	0.007	16.964	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.008	-0.017	21.204	-0.880	-0.880	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.803	0.907	19.250	-16.630	-16.630	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.012	-0.008	21.287	0.393	0.393	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.009	-0.001	16.761	0.729	0.729	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.029	-0.005	19.396	-0.794	-0.794	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.006	-0.010	18.348	0.974	0.974	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.006	0.005	17.019	-0.977	-0.977	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.040	-0.039	17.644	0.897	0.897	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.076	0.045	17.030	-0.648	-0.648	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.047	0.020	19.282	0.519	0.519	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.006	-0.002	19.669	-0.590	-0.590	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.027	0.025	19.206	1.048	1.048	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.010	-0.013	20.457	-0.820	-0.820	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.047	-0.023	20.618	0.735	0.735	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.078	0.026	18.898	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.032	-0.001	17.417	0.555	0.555	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.025	-0.005	18.375	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.800	-0.924	20.507	13.568	13.568	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.006	0.004	14.147	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.028	0.017	18.310	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.065	-0.031	20.450	-0.506	-0.506	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.061	-0.039	15.741	-0.251	-0.251	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.027	0.012	18.487	0.340	0.340	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.715	-0.827	20.867	12.986	12.986	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.046	-0.021	23.137	-0.752	-0.752	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.780	0.891	22.727	-11.997	-11.997	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.005	0.001	22.184	-0.759	-0.759	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.006	-0.006	22.372	0.636	0.636	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.787	-0.892	20.792	13.907	13.907	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.043	-0.017	24.684	-0.219	-0.219	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.828	-0.912	25.750	10.530	10.530	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.082	-0.026	23.341	0.221	0.221	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.049	-0.034	23.852	-0.589	-0.589	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.027	0.014	23.436	0.748	0.748	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.079	0.024	25.066	-0.556	-0.556	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.029	0.021	25.117	0.675	0.675	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.037	-0.001	24.444	-0.275	-0.275	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.026	-0.002	23.982	-0.223	-0.223	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.874	0.946	25.913	-10.356	-10.356	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.968	0.975	28.170	-11.017	-11.017	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.071	-0.043	21.653	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.027	0.039	27.756	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.030	-0.012	23.031	0.043	0.043	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.011	-0.006	26.481	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.017	-0.010	24.691	0.441	0.441	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.033	-0.017	22.207	-0.486	-0.486	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.763	-0.847	18.714	17.272	17.272	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.048	0.012	21.708	0.232	0.232	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.006	0.009	24.450	-0.423	-0.423	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.029	-0.030	25.866	-0.245	-0.245	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.027	-0.005	27.668	-0.427	-0.427	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.869	0.926	21.836	-14.232	-14.232	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.036	0.031	27.992	-0.236	-0.236	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.016	-0.027	29.468	-0.246	-0.246	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.888	0.968	30.424	-10.419	-10.419	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.032	-0.003	26.396	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.009	0.009	30.855	-0.150	-0.150	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.032	0.029	33.535	-0.332	-0.332	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.036	-0.017	35.519	0.271	0.271	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.035	-0.009	37.033	0.101	0.101	0.000	0.000	0.000	0.000
151	A	153	ARG	1	1.043	1.016	35.305	-8.478	-8.478	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.038	0.037	32.592	0.178	0.178	0.000	0.000	0.000	0.000
153	A	155	MET	0	0.001	-0.001	33.268	0.241	0.241	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.819	-0.870	35.644	8.866	8.866	0.000	0.000	0.000	0.000
155	A	157	MET	0	0.026	0.034	28.414	0.096	0.096	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.013	-0.011	30.135	0.250	0.250	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.019	-0.006	31.983	0.135	0.135	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.020	-0.027	34.555	0.115	0.115	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.030	-0.011	30.362	0.045	0.045	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.669	0.785	30.239	-8.830	-8.830	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.038	-0.024	29.106	0.289	0.289	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.010	-0.009	29.128	-0.367	-0.367	0.000	0.000	0.000	0.000
163	A	165	GLN	0	0.017	0.015	28.780	0.529	0.529	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.071	0.025	27.802	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.860	-0.924	29.371	9.277	9.277	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.789	-0.867	33.042	9.016	9.016	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.005	-0.018	29.015	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.002	0.003	30.855	0.023	0.023	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.034	-0.004	32.228	-0.172	-0.172	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.109	-0.066	32.024	-0.249	-0.249	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.012	0.012	32.668	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.035	-0.010	26.717	0.275	0.275	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.021	-0.013	27.174	0.580	0.580	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.031	0.006	27.381	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.933	0.959	26.771	-10.871	-10.871	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.028	0.025	27.178	0.381	0.381	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.019	-0.003	24.199	-0.288	-0.288	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.031	0.009	26.767	0.101	0.101	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.008	-0.039	24.064	0.528	0.528	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.038	-0.018	20.571	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.009	0.007	20.576	0.315	0.315	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.007	0.011	20.120	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.759	0.836	11.814	-20.997	-20.997	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.040	0.019	18.101	0.550	0.550	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.072	0.034	20.448	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.035	-0.015	19.338	-0.348	-0.348	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.765	-0.852	15.575	18.458	18.458	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.951	-0.968	20.033	11.864	11.864	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.062	-0.030	23.700	-0.461	-0.461	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.022	-0.008	20.757	-0.325	-0.325	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.017	0.003	22.662	-0.129	-0.129	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.039	-0.019	24.066	-0.553	-0.553	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.022	-0.012	24.797	-0.349	-0.349	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.013	-0.014	23.531	-0.235	-0.235	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.030	-0.001	25.675	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.032	0.004	28.875	-0.463	-0.463	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.020	-0.008	30.245	0.294	0.294	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.041	0.022	26.176	0.391	0.391	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.024	0.002	29.393	0.365	0.365	0.000	0.000	0.000	0.000
200	A	202	CYS	0	0.000	-0.007	31.201	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.029	0.039	27.156	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.930	0.947	24.500	-12.604	-12.604	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.020	-0.005	28.635	0.089	0.089	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.876	-0.933	31.732	9.264	9.264	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.758	0.852	22.529	-13.369	-13.369	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.019	-0.023	26.016	0.090	0.090	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.027	0.025	29.477	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.026	0.009	31.402	-0.139	-0.139	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.054	-0.022	25.896	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.033	-0.039	29.828	-0.202	-0.202	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.004	0.004	31.855	-0.396	-0.396	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.013	0.003	31.580	-0.353	-0.353	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.075	-0.037	34.525	0.132	0.132	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.026	-0.003	35.585	-0.160	-0.160	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.018	-0.006	38.575	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.875	-0.947	41.590	7.196	7.196	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.019	-0.010	42.860	0.110	0.110	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.025	0.003	40.548	0.011	0.011	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.005	0.001	38.356	0.172	0.172	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.034	0.010	38.968	0.138	0.138	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.961	-0.970	41.613	7.669	7.669	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.034	-0.022	34.101	0.091	0.091	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.950	-0.975	36.923	8.476	8.476	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.005	0.020	37.983	0.052	0.052	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.008	-0.010	36.895	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.016	-0.030	35.660	0.299	0.299	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.014	0.003	36.658	0.106	0.106	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.010	-0.015	38.693	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.942	0.987	31.609	-9.647	-9.647	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.006	-0.009	34.760	0.196	0.196	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.062	-0.030	36.055	0.011	0.011	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.067	-0.025	35.328	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.949	-0.954	30.083	10.777	10.777	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)