FMO DATABASE

FMODB ID: 4914N

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	OptAll
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	-2614985.254167
FMO2-HF: Nuclear repulsion	2528533.79667
FMO2-HF: Total energy	-86451.457497
FMO2-MP2: Total energy	-86700.51135

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.
-39.752	-33.757	6.392	-5.87	-6.518	0.063

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 : -0.854 / q_NPA : -0.935

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	-0.046	-0.038	1.950	-33.315	-29.795	6.215	-5.007	-4.728	0.063
4	A	6	GLN	0	0.012	0.026	3.116	1.664	3.164	0.174	-0.588	-1.085	0.000
5	A	7	VAL	0	0.015	-0.008	4.269	-4.516	-4.350	0.000	-0.019	-0.147	0.000
6	A	8	GLU	-1	-0.814	-0.868	7.543	24.020	24.020	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.802	0.869	10.505	-19.881	-19.881	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.001	0.009	14.100	-0.653	-0.653	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.055	0.026	17.609	-0.676	-0.676	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.027	0.024	18.728	0.801	0.801	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.022	0.022	16.838	0.227	0.227	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.012	-0.014	12.722	0.833	0.833	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.039	-0.050	11.825	-0.775	-0.775	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.002	0.008	8.325	2.507	2.507	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.007	-0.007	7.201	-2.948	-2.948	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.017	-0.011	6.603	6.028	6.028	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.022	-0.011	3.238	-9.806	-9.199	0.004	-0.232	-0.380	0.000
18	A	20	ARG	1	0.794	0.866	6.184	-26.289	-26.289	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.080	0.052	8.201	-2.801	-2.801	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.027	0.013	7.883	-2.499	-2.499	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.045	-0.025	12.173	-1.543	-1.543	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.924	0.955	13.891	-16.803	-16.803	0.000	0.000	0.000	0.000
23	A	25	ASN	0	0.011	-0.012	10.781	1.203	1.203	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.036	0.025	12.644	-0.228	-0.228	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.015	0.001	10.197	2.474	2.474	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.055	0.043	9.438	0.194	0.194	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.049	0.030	10.652	1.547	1.547	0.000	0.000	0.000	0.000
28	A	30	PRO	0	-0.001	-0.005	7.832	0.797	0.797	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.003	-0.010	6.180	4.965	4.965	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.021	0.017	7.262	1.069	1.069	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.005	-0.008	9.030	-1.021	-1.021	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.037	0.034	4.279	-1.779	-1.577	-0.001	-0.024	-0.178	0.000
33	A	35	LEU	0	0.008	0.002	6.370	-1.627	-1.627	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.022	-0.021	8.641	-2.827	-2.827	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.025	-0.026	8.205	-2.642	-2.642	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.034	0.021	7.370	-2.053	-2.053	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.023	-0.006	9.389	-2.369	-2.369	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.005	0.004	12.847	-1.949	-1.949	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.932	-0.959	10.057	28.011	28.011	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.010	0.001	13.244	-1.059	-1.059	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.773	-0.879	15.009	14.445	14.445	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.834	0.907	13.209	-22.531	-22.531	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.801	-0.843	16.174	17.217	17.217	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.885	-0.957	18.238	13.207	13.207	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.114	-0.066	19.281	-0.424	-0.424	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.043	-0.013	17.268	-0.195	-0.195	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.042	-0.033	19.339	-0.658	-0.658	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.022	-0.012	20.317	-0.401	-0.401	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.003	0.007	15.315	0.687	0.687	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.010	-0.004	15.258	-1.061	-1.061	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.013	0.003	11.591	1.718	1.718	0.000	0.000	0.000	0.000
52	A	54	CYS	0	-0.044	-0.016	12.085	-1.668	-1.668	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.067	0.037	10.663	2.295	2.295	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.005	-0.010	7.097	-3.974	-3.974	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.045	-0.026	10.944	-0.416	-0.416	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.004	0.012	13.328	-1.061	-1.061	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.006	-0.008	15.206	-1.496	-1.496	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.024	0.015	14.544	1.600	1.600	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.048	-0.008	13.537	1.419	1.419	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.035	0.017	15.460	-1.327	-1.327	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.001	-0.013	16.148	-1.052	-1.052	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.054	0.013	15.397	1.329	1.329	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.770	-0.869	13.790	20.527	20.527	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.017	0.001	16.044	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.803	0.896	17.401	-15.747	-15.747	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.054	0.048	14.562	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.034	-0.013	16.596	-0.289	-0.289	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.010	0.014	19.910	-0.593	-0.593	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.054	-0.030	16.401	0.058	0.058	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.028	0.008	15.720	-0.207	-0.207	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.898	-0.960	11.740	22.964	22.964	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.017	-0.006	13.436	1.064	1.064	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.069	-0.073	13.999	0.501	0.501	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.025	0.021	15.415	-1.175	-1.175	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.002	-0.007	17.349	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	78	HIS	0	0.065	0.046	19.122	-1.345	-1.345	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.962	0.972	22.308	-10.966	-10.966	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.017	-0.007	23.385	-0.246	-0.246	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.054	0.024	19.609	0.363	0.363	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.036	0.011	14.754	-0.705	-0.705	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.012	0.014	16.660	-0.947	-0.947	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.003	0.000	15.687	1.369	1.369	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.061	-0.016	14.006	1.288	1.288	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.058	0.024	12.301	1.938	1.938	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.018	-0.015	11.958	-1.336	-1.336	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.046	-0.039	14.705	-1.101	-1.101	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.828	0.907	17.753	-16.288	-16.288	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.060	-0.002	15.601	-0.297	-0.297	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.014	0.005	19.600	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.006	0.006	16.399	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.014	-0.024	20.704	-0.839	-0.839	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.790	0.917	19.188	-16.838	-16.838	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.008	-0.010	20.662	0.491	0.491	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.008	-0.003	16.130	0.735	0.735	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.024	-0.012	18.559	-0.850	-0.850	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.015	-0.005	17.688	1.029	1.029	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.024	0.015	16.585	-1.058	-1.058	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.061	-0.036	17.423	0.839	0.839	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.083	0.050	16.714	-0.737	-0.737	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.018	0.005	19.016	0.572	0.572	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.009	-0.007	19.400	-0.716	-0.716	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.036	0.023	18.680	1.097	1.097	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.023	-0.005	19.711	-0.815	-0.815	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.017	-0.012	19.943	0.775	0.775	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.052	0.011	18.489	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.035	0.005	16.853	0.642	0.642	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.006	0.014	17.785	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.767	-0.895	19.887	13.806	13.806	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.007	0.002	13.528	-0.203	-0.203	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.015	0.009	17.728	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.053	-0.030	19.833	-0.536	-0.536	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.069	-0.044	15.128	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.023	0.015	17.918	0.325	0.325	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.704	-0.813	20.259	13.159	13.159	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.035	-0.010	22.527	-0.723	-0.723	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.751	0.859	21.966	-12.217	-12.217	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.004	-0.001	21.815	-0.791	-0.791	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.013	0.004	21.869	0.656	0.656	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.754	-0.881	20.638	14.174	14.174	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.038	-0.025	24.265	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.827	-0.889	26.234	10.503	10.503	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.078	-0.024	22.763	0.214	0.214	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.061	-0.041	23.668	-0.585	-0.585	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.053	0.023	22.981	0.808	0.808	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.072	0.018	24.531	-0.509	-0.509	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.019	0.000	24.574	0.694	0.694	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.056	0.012	24.017	-0.214	-0.214	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.016	0.005	23.597	-0.259	-0.259	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.890	0.950	25.512	-10.459	-10.459	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.928	0.951	28.677	-11.218	-11.218	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.063	-0.032	21.120	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.030	0.035	27.520	0.020	0.020	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.037	-0.012	22.717	0.039	0.039	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.011	-0.006	25.659	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.034	-0.014	23.891	0.486	0.486	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.051	-0.032	21.417	-0.507	-0.507	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.767	-0.850	17.924	17.794	17.794	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.045	0.019	20.941	0.227	0.227	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.019	-0.019	23.898	-0.365	-0.365	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.008	-0.019	25.252	-0.275	-0.275	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.010	0.004	26.968	-0.426	-0.426	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.868	0.927	21.498	-14.465	-14.465	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.030	0.022	27.462	-0.217	-0.217	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.025	-0.033	29.047	-0.265	-0.265	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.853	0.953	29.627	-10.556	-10.556	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.011	0.010	25.897	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.003	0.007	30.214	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.035	0.028	32.918	-0.335	-0.335	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.027	-0.015	35.155	0.231	0.231	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.025	-0.005	36.265	0.098	0.098	0.000	0.000	0.000	0.000
151	A	153	ARG	1	1.007	1.008	34.465	-8.715	-8.715	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.037	0.024	31.889	0.206	0.206	0.000	0.000	0.000	0.000
153	A	155	MET	0	0.004	-0.002	32.507	0.256	0.256	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.810	-0.870	35.086	9.032	9.032	0.000	0.000	0.000	0.000
155	A	157	MET	0	0.019	0.039	27.740	0.104	0.104	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.013	-0.011	29.462	0.247	0.247	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.022	-0.005	31.425	0.115	0.115	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.008	-0.026	33.877	0.115	0.115	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.033	-0.024	29.825	0.024	0.024	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.674	0.792	29.188	-8.921	-8.921	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.002	-0.004	28.450	0.349	0.349	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.005	-0.006	28.439	-0.383	-0.383	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.006	-0.002	28.093	0.471	0.471	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.044	0.023	26.755	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.830	-0.915	28.502	9.469	9.469	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.803	-0.872	32.270	9.213	9.213	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.003	-0.020	28.224	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.007	0.010	30.339	0.033	0.033	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.012	0.004	31.788	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.102	-0.066	30.945	-0.277	-0.277	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.019	0.017	32.081	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.033	-0.006	25.734	0.257	0.257	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.012	-0.012	26.616	0.546	0.546	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.018	0.003	26.746	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.921	0.948	26.317	-10.923	-10.923	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.011	0.016	26.752	0.375	0.375	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.008	0.013	23.772	-0.320	-0.320	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.035	0.001	26.464	0.080	0.080	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.033	-0.047	23.538	0.496	0.496	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.023	-0.005	20.059	-0.248	-0.248	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.011	-0.011	20.916	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.009	0.005	19.821	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.693	0.792	11.577	-21.097	-21.097	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.053	0.018	17.588	0.559	0.559	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.066	0.035	19.986	-0.212	-0.212	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.018	-0.007	18.843	-0.405	-0.405	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.765	-0.841	15.277	18.777	18.777	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.954	-0.976	19.519	12.025	12.025	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.036	-0.014	23.222	-0.427	-0.427	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.028	-0.001	20.160	-0.308	-0.308	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.006	-0.003	22.055	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.054	-0.028	23.582	-0.593	-0.593	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.010	-0.014	24.471	-0.374	-0.374	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.023	-0.015	23.083	-0.190	-0.190	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.032	-0.004	25.231	-0.186	-0.186	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.032	0.002	28.516	-0.497	-0.497	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.010	-0.022	29.794	0.307	0.307	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.063	0.043	25.739	0.374	0.374	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.019	-0.014	28.030	0.343	0.343	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.013	0.012	30.810	-0.113	-0.113	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.039	0.034	26.554	0.081	0.081	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.905	0.936	24.394	-12.677	-12.677	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.021	-0.011	28.120	0.111	0.111	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.883	-0.942	31.263	9.374	9.374	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.751	0.847	22.041	-13.627	-13.627	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.020	-0.014	25.790	0.110	0.110	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.024	-0.027	29.301	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.021	0.004	30.917	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.050	-0.025	25.370	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.021	-0.025	28.932	-0.224	-0.224	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.014	-0.007	31.455	-0.412	-0.412	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.007	0.007	31.027	-0.368	-0.368	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.041	-0.040	33.216	0.289	0.289	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.041	0.003	35.248	-0.169	-0.169	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.006	-0.003	38.135	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.887	-0.957	41.222	7.238	7.238	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.006	0.001	42.299	0.119	0.119	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.017	0.005	39.969	0.013	0.013	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.016	-0.004	37.831	0.193	0.193	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.043	0.013	38.490	0.130	0.130	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.963	-0.966	41.140	7.788	7.788	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.023	-0.015	33.555	0.084	0.084	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.871	-0.907	36.198	8.772	8.772	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.011	0.010	37.510	0.057	0.057	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.008	-0.009	37.032	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.004	-0.021	35.297	0.318	0.318	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.028	0.003	36.307	0.115	0.115	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.005	-0.015	38.805	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.895	0.958	31.233	-9.706	-9.706	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.003	-0.017	34.225	0.139	0.139	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.040	-0.015	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.059	-0.015	35.559	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.944	-0.942	30.561	10.793	10.793	0.000	0.000	0.000	0.000

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