FMO DATABASE

FMODB ID: QY23Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2607641.878144
FMO2-HF: Nuclear repulsion	2521191.222268
FMO2-HF: Total energy	-86450.655876
FMO2-MP2: Total energy	-86699.793572

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.
-10.694	-3.421	0.207	-3.45	-4.03	0.022

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 : -0.900 / q_NPA : -0.962

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	-0.016	-0.013	2.948	-21.132	-16.112	0.072	-2.640	-2.452	0.023
4	A	6	GLN	0	0.021	0.031	3.300	7.351	8.616	0.116	-0.534	-0.847	-0.001
5	A	7	VAL	0	0.025	0.003	4.795	-5.065	-4.958	-0.001	-0.005	-0.101	0.000
6	A	8	GLU	-1	-0.886	-0.927	7.953	25.189	25.189	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.894	0.949	10.683	-21.331	-21.331	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.013	0.012	14.130	-0.634	-0.634	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.024	0.008	17.449	-0.705	-0.705	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.011	0.015	18.976	0.693	0.693	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.029	0.022	17.149	0.078	0.078	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.015	-0.010	12.595	0.975	0.975	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.047	-0.064	11.714	-0.931	-0.931	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.029	-0.012	9.052	2.447	2.447	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.030	-0.001	7.546	-2.407	-2.407	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.026	-0.016	7.052	4.925	4.925	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.030	-0.024	2.917	-8.344	-7.627	0.021	-0.262	-0.476	0.000
18	A	20	ARG	1	0.811	0.880	5.568	-24.415	-24.415	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.077	0.052	7.564	-2.645	-2.645	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.026	0.004	7.201	-2.281	-2.281	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.039	-0.020	11.398	-1.380	-1.380	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.919	0.955	13.175	-16.008	-16.008	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.005	-0.015	10.334	1.073	1.073	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.015	0.010	12.263	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.011	-0.007	11.225	2.193	2.193	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.040	0.020	9.589	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.036	0.010	11.737	1.007	1.007	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.010	0.003	7.850	0.666	0.666	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.001	-0.007	7.033	4.797	4.797	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.016	0.010	8.113	1.062	1.062	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.022	-0.011	9.010	-0.911	-0.911	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.045	0.021	4.600	-1.361	-1.197	-0.001	-0.009	-0.154	0.000
33	A	35	LEU	0	0.010	0.001	6.639	-0.937	-0.937	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.028	-0.013	9.258	-2.119	-2.119	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.024	-0.017	8.069	-2.270	-2.270	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.027	0.030	7.795	-1.436	-1.436	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.032	-0.010	9.581	-2.147	-2.147	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.019	-0.006	12.899	-1.727	-1.727	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.986	-0.999	9.784	30.179	30.179	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.004	0.000	13.359	-1.174	-1.174	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.827	-0.923	15.018	14.449	14.449	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.932	0.967	14.167	-21.147	-21.147	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.835	-0.908	16.353	17.790	17.790	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.916	-0.953	18.451	13.022	13.022	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.111	-0.050	19.371	-0.472	-0.472	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.070	-0.036	17.314	0.087	0.087	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.047	-0.041	19.386	-0.638	-0.638	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.009	-0.009	20.415	-0.385	-0.385	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.004	0.013	15.366	0.714	0.714	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.025	0.010	15.432	-1.162	-1.162	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.007	0.013	12.411	1.618	1.618	0.000	0.000	0.000	0.000
52	A	54	CYS	0	-0.032	-0.005	12.499	-1.420	-1.420	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.043	0.031	11.404	2.054	2.054	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.000	-0.020	7.192	-3.315	-3.315	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.038	-0.021	11.044	-0.224	-0.224	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.003	0.009	13.252	-0.849	-0.849	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.011	-0.016	14.661	-1.362	-1.362	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.030	0.012	14.657	1.365	1.365	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.021	0.017	14.362	1.173	1.173	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.014	0.005	16.000	-1.172	-1.172	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.007	-0.013	16.991	-0.975	-0.975	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.069	0.031	16.079	1.238	1.238	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.859	-0.904	14.037	19.281	19.281	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.001	-0.013	16.162	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.888	0.947	17.450	-14.709	-14.709	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.052	0.045	14.716	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.005	0.001	16.791	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.008	-0.003	19.947	-0.331	-0.331	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.034	-0.014	16.462	0.117	0.117	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.024	0.004	15.533	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.915	-0.962	11.359	22.984	22.984	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.021	-0.002	13.714	0.824	0.824	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.035	-0.044	15.234	0.332	0.332	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.012	0.014	16.151	-0.993	-0.993	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.010	0.001	18.046	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	78	HIS	0	0.060	0.038	19.467	-1.249	-1.249	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.968	0.980	23.068	-10.752	-10.752	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.025	-0.012	23.936	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.048	0.024	20.166	0.339	0.339	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.034	0.010	15.571	-0.753	-0.753	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.012	0.011	17.750	-0.674	-0.674	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.016	0.006	16.662	1.154	1.154	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.063	-0.019	15.147	1.270	1.270	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.039	0.015	12.935	1.650	1.650	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.004	-0.009	12.975	-0.840	-0.840	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.051	-0.051	15.474	-0.958	-0.958	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.821	0.887	18.725	-15.431	-15.431	0.000	0.000	0.000	0.000
88	A	90	MET	0	-0.046	0.013	15.193	-0.291	-0.291	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.019	0.002	20.067	-0.314	-0.314	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.006	0.006	17.049	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.003	-0.008	21.131	-0.861	-0.861	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.822	0.930	19.614	-16.470	-16.470	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.011	0.001	21.215	0.350	0.350	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.018	-0.005	16.744	0.729	0.729	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.031	-0.002	19.299	-0.776	-0.776	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.009	-0.014	18.174	0.953	0.953	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.002	0.008	16.876	-0.942	-0.942	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.042	-0.041	17.488	0.856	0.856	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.075	0.045	16.829	-0.643	-0.643	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.048	0.020	19.235	0.491	0.491	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.002	-0.002	19.611	-0.603	-0.603	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.027	0.025	19.152	1.011	1.011	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.012	-0.007	20.516	-0.807	-0.807	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.054	-0.029	20.847	0.685	0.685	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.082	0.023	19.255	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.038	-0.006	17.752	0.551	0.551	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.021	-0.005	18.715	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.803	-0.924	20.781	13.492	13.492	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.001	0.001	14.371	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.031	0.018	18.547	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.086	-0.047	20.673	-0.491	-0.491	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.065	-0.040	16.000	-0.302	-0.302	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.031	0.015	18.606	0.333	0.333	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.747	-0.852	20.977	12.912	12.912	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.053	-0.022	23.219	-0.734	-0.734	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.824	0.914	22.657	-11.711	-11.711	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.002	0.006	22.017	-0.736	-0.736	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.003	-0.009	22.218	0.614	0.614	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.785	-0.895	20.564	13.759	13.759	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.022	-0.010	24.552	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.841	-0.907	25.667	10.397	10.397	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.078	-0.024	23.218	0.217	0.217	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.050	-0.035	23.801	-0.573	-0.573	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.024	0.012	23.757	0.734	0.734	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.069	0.018	25.269	-0.544	-0.544	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.033	0.022	25.371	0.656	0.656	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.034	-0.001	24.443	-0.263	-0.263	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.027	0.002	24.275	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.887	0.955	26.097	-10.289	-10.289	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.954	0.974	27.675	-10.859	-10.859	0.000	0.000	0.000	0.000
131	A	133	TRP	0	-0.053	-0.039	21.778	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.023	0.038	27.781	0.027	0.027	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.021	-0.004	23.294	0.037	0.037	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.020	-0.009	26.704	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.005	-0.012	25.106	0.438	0.438	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.031	-0.016	22.486	-0.484	-0.484	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.755	-0.838	18.997	16.841	16.841	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.046	0.011	21.959	0.214	0.214	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.000	0.010	24.690	-0.416	-0.416	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.039	-0.036	26.129	-0.265	-0.265	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.012	0.005	27.822	-0.411	-0.411	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.895	0.939	22.238	-13.908	-13.908	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.040	0.033	28.184	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.014	-0.029	29.702	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.903	0.971	30.671	-10.255	-10.255	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.047	-0.007	26.424	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.013	0.013	31.059	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.033	0.029	33.745	-0.328	-0.328	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.034	-0.016	35.758	0.250	0.250	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.037	-0.010	37.301	0.099	0.099	0.000	0.000	0.000	0.000
151	A	153	ARG	1	1.048	1.011	35.518	-8.325	-8.325	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.044	0.041	32.880	0.172	0.172	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.015	-0.010	33.570	0.223	0.223	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.819	-0.886	35.972	8.696	8.696	0.000	0.000	0.000	0.000
155	A	157	MET	0	0.017	0.023	28.694	0.090	0.090	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.017	-0.011	30.545	0.249	0.249	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.025	-0.019	32.319	0.123	0.123	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.013	-0.010	34.758	0.122	0.122	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.027	-0.011	30.607	0.044	0.044	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.696	0.828	30.249	-8.714	-8.714	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.036	-0.024	29.008	0.284	0.284	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.016	-0.010	29.093	-0.372	-0.372	0.000	0.000	0.000	0.000
163	A	165	GLN	0	0.030	0.015	28.616	0.572	0.572	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.078	0.030	27.605	-0.146	-0.146	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.872	-0.927	29.217	9.150	9.150	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.811	-0.895	32.889	8.905	8.905	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.007	-0.014	28.838	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.007	0.001	30.585	0.025	0.025	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.036	-0.005	32.062	-0.166	-0.166	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.112	-0.063	32.132	-0.236	-0.236	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.018	0.017	32.585	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.034	-0.012	27.073	0.277	0.277	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.014	-0.004	27.001	0.577	0.577	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.033	0.010	27.211	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.932	0.955	26.644	-10.832	-10.832	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.027	0.024	27.025	0.373	0.373	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.018	-0.001	23.988	-0.281	-0.281	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.030	0.009	26.644	0.086	0.086	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.010	-0.047	24.052	0.584	0.584	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.044	-0.017	20.546	-0.244	-0.244	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.013	0.006	20.490	0.355	0.355	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.002	0.011	19.986	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.835	0.892	11.653	-20.990	-20.990	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.027	0.013	17.984	0.552	0.552	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.078	0.037	20.353	-0.214	-0.214	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.039	-0.016	19.192	-0.342	-0.342	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.788	-0.867	15.371	18.201	18.201	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.954	-0.971	19.922	11.687	11.687	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.064	-0.029	23.597	-0.449	-0.449	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.026	-0.011	20.638	-0.323	-0.323	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.016	0.006	22.537	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.034	-0.018	23.964	-0.453	-0.453	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.030	-0.016	24.521	-0.355	-0.355	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.008	-0.006	23.397	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.023	0.002	25.564	-0.139	-0.139	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.035	0.001	28.776	-0.462	-0.462	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.024	0.000	30.139	0.312	0.312	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.023	0.000	25.961	0.422	0.422	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.025	0.009	29.065	0.276	0.276	0.000	0.000	0.000	0.000
200	A	202	CYS	0	0.017	-0.001	31.007	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.014	0.035	26.782	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.927	0.948	24.409	-12.628	-12.628	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.010	0.005	28.509	0.060	0.060	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.882	-0.928	31.613	9.168	9.168	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.776	0.865	22.845	-13.157	-13.157	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.017	-0.021	26.012	0.093	0.093	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.024	0.021	29.424	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.022	0.011	31.339	-0.143	-0.143	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.047	-0.035	25.686	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.045	-0.043	30.039	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.007	0.020	31.866	-0.395	-0.395	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.006	0.002	31.672	-0.352	-0.352	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.078	-0.039	34.598	0.130	0.130	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.026	-0.008	35.992	-0.152	-0.152	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.017	-0.003	38.627	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.868	-0.944	41.616	7.177	7.177	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.028	-0.014	42.864	0.109	0.109	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.036	0.007	40.562	0.014	0.014	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.007	-0.001	38.370	0.172	0.172	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.031	0.011	38.938	0.141	0.141	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.965	-0.971	41.553	7.629	7.629	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.035	-0.024	34.027	0.099	0.099	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.970	-0.988	36.838	8.366	8.366	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.011	0.019	37.915	0.049	0.049	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.006	-0.011	36.749	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.003	-0.010	35.516	0.292	0.292	0.000	0.000	0.000	0.000
227	A	229	ILE	0	-0.018	-0.001	36.521	0.107	0.107	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.002	-0.011	38.443	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.930	0.979	31.881	-9.586	-9.586	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.013	-0.009	34.581	0.205	0.205	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.056	-0.025	35.846	0.011	0.011	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.066	-0.025	35.124	-0.062	-0.062	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.961	-0.965	29.889	10.836	10.836	0.000	0.000	0.000	0.000

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