FMO DATABASE

FMODB ID: 6N74Z

Calculation Name: 2OQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OQC

Chain ID: A

ChEMBL ID:

UniProt ID: P54948

Base Structure: X-ray

Registration Date: 2023-06-22

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	317
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4989967.711807
FMO2-HF: Nuclear repulsion	4863572.253205
FMO2-HF: Total energy	-126395.458602
FMO2-MP2: Total energy	-126765.336063

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:1:CYM)

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

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.
19.056	16.798	54.006	-23.519	-28.223	0.092

Interaction energy analysis for fragmet #1(A:1:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.810 / q_NPA : -0.817

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	3	SER	0	-0.034	-0.019	3.767	-2.318	-0.223	-0.018	-1.046	-1.030	0.006
4	A	4	LEU	0	0.007	-0.008	5.615	-2.135	-2.135	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.030	-0.033	9.442	0.338	0.338	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.007	-0.004	12.558	-0.444	-0.444	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.808	-0.878	15.639	13.141	13.141	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.024	-0.028	19.271	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.010	-0.018	21.626	-0.302	-0.302	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.908	-0.935	24.296	11.947	11.947	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.799	0.878	23.685	-12.143	-12.143	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.846	0.946	20.882	-12.595	-12.595	0.000	0.000	0.000	0.000
13	A	13	HIS	1	0.822	0.869	17.370	-14.236	-14.236	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.016	-0.014	13.726	-0.202	-0.202	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.010	8.811	-0.171	-0.171	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.029	-0.015	8.780	-0.240	-0.240	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.771	0.805	2.089	-92.949	-104.661	28.387	-10.100	-6.575	0.091
18	A	18	THR	0	0.016	0.022	2.566	-5.266	-3.647	0.621	-1.029	-1.211	-0.008
19	A	19	MET	0	0.016	0.027	2.470	20.637	21.087	7.981	-3.980	-4.450	-0.013
20	A	20	ASP	-1	-0.819	-0.893	2.267	26.012	25.698	8.355	-2.350	-5.691	-0.033
21	A	21	PHE	0	-0.036	-0.035	3.938	7.890	8.452	0.109	-0.180	-0.491	0.000
22	A	22	ALA	0	0.061	0.049	6.633	-3.309	-3.309	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.020	0.012	10.248	-2.145	-2.145	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.021	0.013	10.308	2.735	2.735	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	0.002	6.599	-2.045	-2.045	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.019	0.018	11.214	-1.935	-1.935	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.075	-0.035	9.801	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.781	-0.895	12.627	17.635	17.635	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.000	0.000	14.345	0.882	0.882	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.060	-0.036	16.002	-1.536	-1.536	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.003	-0.007	17.964	0.712	0.712	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.021	-0.001	19.222	-0.440	-0.440	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.034	0.023	21.253	0.126	0.126	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.764	0.847	24.800	-10.920	-10.920	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.853	0.916	26.741	-10.546	-10.546	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.048	0.039	23.865	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.045	-0.033	26.310	0.184	0.184	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.008	-0.004	20.099	0.307	0.307	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.035	-0.039	24.945	-0.346	-0.346	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.040	-0.027	21.508	0.331	0.331	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.799	-0.903	18.766	16.937	16.937	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.079	-0.032	22.286	-0.209	-0.209	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.802	-0.908	23.592	11.555	11.555	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.013	0.005	26.255	-0.540	-0.540	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.853	0.923	27.743	-10.911	-10.911	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.001	-0.002	27.103	0.443	0.443	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.833	0.927	23.166	-13.287	-13.287	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.047	0.019	26.835	-0.238	-0.238	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.028	-0.007	22.862	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.006	0.000	25.030	-0.455	-0.455	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.107	-0.068	22.473	-0.557	-0.557	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.042	0.021	22.390	0.582	0.582	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.033	-0.021	15.718	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.000	0.021	16.777	-0.427	-0.427	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.032	0.002	13.481	0.750	0.750	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.015	0.039	10.040	-2.068	-2.068	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.022	0.004	11.357	2.093	2.093	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.926	0.948	13.351	-21.821	-21.821	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.870	0.939	15.309	-14.272	-14.272	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.040	-0.019	14.510	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.076	0.055	18.767	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.004	-0.013	19.636	-1.105	-1.105	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.057	0.023	16.781	0.452	0.452	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.054	-0.004	13.129	0.365	0.365	0.000	0.000	0.000	0.000
65	A	67	PHE	0	-0.004	-0.018	12.219	0.225	0.225	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.025	0.022	6.616	0.950	0.950	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.774	-0.874	7.619	42.158	42.158	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.101	0.035	9.843	-2.058	-2.058	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.066	-0.021	12.977	0.550	0.550	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.006	-0.023	15.678	-0.733	-0.733	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.787	-0.898	19.175	12.115	12.115	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.049	-0.027	21.900	-0.498	-0.498	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.038	-0.031	19.953	-0.338	-0.338	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.008	0.019	16.139	0.484	0.484	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.010	-0.018	12.805	0.631	0.631	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.032	-0.011	11.485	0.277	0.277	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.021	0.010	6.044	0.627	0.627	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.004	-0.005	7.281	-1.874	-1.874	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.009	0.011	2.240	7.208	7.987	4.480	-1.613	-3.645	0.014
80	A	82	TYR	0	0.061	0.015	3.719	-17.263	-16.235	0.127	-0.307	-0.847	0.010
81	A	83	PHE	0	-0.019	-0.021	5.479	0.620	0.620	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.079	0.036	7.633	-3.415	-3.415	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.000	0.013	10.671	-0.293	-0.293	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.020	-0.025	12.258	-1.546	-1.546	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.054	-0.012	11.860	-1.016	-1.016	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.882	-0.930	13.865	16.081	16.081	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.030	-0.050	12.773	0.474	0.474	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.834	-0.896	19.088	12.412	12.412	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.793	0.869	20.968	-15.389	-15.389	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.019	-0.003	24.799	-0.400	-0.400	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.054	-0.029	26.592	0.315	0.315	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.860	0.925	23.272	-13.464	-13.464	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.936	-0.980	29.528	9.761	9.761	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.907	-0.949	31.518	9.487	9.487	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.092	-0.050	26.533	0.096	0.096	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.030	-0.001	23.921	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.009	0.004	23.810	0.586	0.586	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.040	-0.015	17.789	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.050	0.034	17.099	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.000	-0.006	13.504	0.577	0.577	0.000	0.000	0.000	0.000
101	A	103	HIS	0	-0.019	-0.038	12.372	2.659	2.659	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.720	-0.825	13.385	16.227	16.227	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.014	0.001	12.902	-1.011	-1.011	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.015	0.022	10.345	-1.185	-1.185	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.055	0.012	13.723	-0.639	-0.639	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.017	0.032	16.799	-1.078	-1.078	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.007	-0.020	14.769	-0.987	-0.987	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.002	0.012	13.724	-0.839	-0.839	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.048	-0.026	17.967	-1.216	-1.216	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.001	0.003	21.151	-0.989	-0.989	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.046	0.002	20.169	-0.786	-0.786	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.013	0.007	21.405	0.327	0.327	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.009	-0.007	21.172	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.022	-0.011	16.443	0.229	0.229	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.819	-0.892	20.370	12.934	12.934	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.771	-0.856	23.291	12.710	12.710	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.005	0.000	17.502	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.830	0.898	20.975	-13.490	-13.490	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.991	-0.995	22.161	10.897	10.897	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.890	0.905	23.279	-12.773	-12.773	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.023	-0.002	17.666	0.033	0.033	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.850	0.934	22.051	-11.457	-11.457	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.002	0.009	25.054	-0.352	-0.352	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.040	-0.009	18.942	-0.122	-0.122	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.025	-0.016	22.523	-0.152	-0.152	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.001	0.007	15.991	0.076	0.076	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.021	-0.005	19.794	-0.212	-0.212	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.883	-0.936	18.910	17.146	17.146	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.940	0.955	18.511	-15.201	-15.201	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.784	0.870	17.526	-14.481	-14.481	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.031	0.028	12.833	-0.390	-0.390	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.901	-0.967	16.397	15.531	15.531	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.086	-0.043	14.622	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.016	-0.017	11.361	0.176	0.176	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.810	-0.868	15.770	15.332	15.332	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.014	-0.002	13.645	-0.545	-0.545	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.011	0.024	15.408	0.358	0.358	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.003	0.008	9.550	1.113	1.113	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.001	0.041	9.790	-1.394	-1.394	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.013	-0.015	7.413	5.056	5.056	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.799	0.873	5.584	-42.130	-42.130	0.000	0.000	0.000	0.000
142	A	144	TRP	0	0.030	0.006	7.581	4.147	4.147	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.014	0.019	7.351	-3.001	-3.001	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.023	-0.019	9.930	0.551	0.551	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.023	0.006	12.857	-0.996	-0.996	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.743	-0.855	15.059	14.763	14.763	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.892	0.970	18.498	-13.503	-13.503	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.092	-0.064	21.338	-0.519	-0.519	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.020	-0.008	19.236	-0.438	-0.438	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.807	0.905	19.188	-13.923	-13.923	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.030	0.019	13.963	1.160	1.160	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.003	0.010	14.557	-0.939	-0.939	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.018	0.014	10.155	1.474	1.474	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.039	-0.013	11.895	-1.944	-1.944	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.745	-0.881	11.170	27.027	27.027	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.043	0.010	12.277	-1.788	-1.788	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.882	0.932	14.817	-18.477	-18.477	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.067	0.017	17.602	-0.520	-0.520	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.871	-0.909	20.949	12.507	12.507	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.055	0.044	21.157	-0.518	-0.518	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.033	-0.028	16.628	0.847	0.847	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.789	0.885	16.810	-15.240	-15.240	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.021	0.003	16.188	1.233	1.233	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.019	-0.018	14.505	-1.416	-1.416	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.807	-0.893	16.337	15.242	15.242	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.057	-0.055	11.124	-1.037	-1.037	0.000	0.000	0.000	0.000
167	A	169	GLN	0	0.023	-0.005	15.451	0.102	0.102	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.072	0.041	13.950	-0.278	-0.278	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.048	0.044	13.238	0.132	0.132	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.038	-0.023	9.075	0.859	0.859	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.010	0.020	5.546	-3.443	-3.443	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.025	0.022	4.142	1.654	1.866	-0.001	-0.070	-0.140	0.000
173	A	175	ASN	0	0.024	0.014	2.288	-8.727	-7.630	3.487	-1.880	-2.704	0.020
174	A	176	SER	0	-0.023	0.001	5.873	-3.437	-3.437	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.031	-0.021	9.315	0.978	0.978	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.804	-0.913	10.982	20.163	20.163	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.010	-0.003	11.275	-0.277	-0.277	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.013	0.000	13.026	-0.451	-0.451	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.003	0.018	13.254	-0.548	-0.548	0.000	0.000	0.000	0.000
180	A	182	HIS	0	0.038	0.012	9.702	-2.163	-2.163	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.005	0.008	13.962	-0.708	-0.708	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.051	-0.043	16.202	-1.163	-1.163	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.035	-0.017	14.467	-1.609	-1.609	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.018	0.016	14.564	-0.328	-0.328	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.012	-0.002	18.048	-0.339	-0.339	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.052	-0.025	19.923	-0.884	-0.884	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.016	-0.024	17.060	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.004	0.016	20.546	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.011	0.006	22.931	-0.353	-0.353	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.013	0.013	18.707	-0.356	-0.356	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.864	0.912	22.688	-10.821	-10.821	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.059	0.033	22.915	-0.233	-0.233	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.899	0.962	24.769	-9.282	-9.282	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.003	-0.015	28.496	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.020	-0.023	30.209	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.948	-0.948	32.638	7.818	7.818	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.010	-0.011	33.293	0.082	0.082	0.000	0.000	0.000	0.000
198	A	210	PHE	0	0.022	0.009	29.996	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	211	GLY	0	-0.012	-0.005	29.785	0.007	0.007	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.022	-0.007	27.215	0.005	0.005	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.062	0.021	24.790	0.117	0.117	0.000	0.000	0.000	0.000
202	A	214	LEU	0	0.042	0.020	24.656	0.317	0.317	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.039	-0.023	26.254	0.020	0.020	0.000	0.000	0.000	0.000
204	A	216	THR	0	0.010	0.019	20.344	0.367	0.367	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.023	-0.011	21.044	0.548	0.548	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.008	-0.003	20.892	-0.237	-0.237	0.000	0.000	0.000	0.000
207	A	219	LEU	0	0.007	0.010	15.362	0.557	0.557	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.065	-0.017	13.201	-0.255	-0.255	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.003	-0.004	13.663	0.531	0.531	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.796	-0.831	11.255	21.980	21.980	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.047	0.004	6.864	0.333	0.333	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.038	-0.026	6.303	4.424	4.424	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.039	0.015	5.891	-0.208	-0.208	0.000	0.000	0.000	0.000
214	A	226	PRO	0	0.040	0.020	7.092	-0.313	-0.313	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.033	-0.040	10.276	-1.232	-1.232	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.833	0.889	2.804	-55.776	-54.002	0.480	-0.950	-1.304	0.005
217	A	229	PHE	0	-0.015	-0.001	8.400	-0.404	-0.404	0.000	0.000	0.000	0.000
218	A	230	VAL	0	0.003	-0.004	9.715	-1.274	-1.274	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.851	0.936	11.075	-20.813	-20.813	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.023	-0.008	9.148	-1.005	-1.005	0.000	0.000	0.000	0.000
221	A	233	VAL	0	0.004	0.003	11.300	-1.010	-1.010	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.036	0.030	14.212	-1.234	-1.234	0.000	0.000	0.000	0.000
223	A	235	LEU	0	-0.006	-0.024	12.896	-0.953	-0.953	0.000	0.000	0.000	0.000
224	A	236	LYS	1	0.821	0.922	13.680	-19.697	-19.697	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.974	-0.996	15.867	14.759	14.759	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.108	-0.057	18.984	-1.439	-1.439	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.047	-0.007	17.012	-0.279	-0.279	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.929	-0.968	20.081	11.043	11.043	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.028	-0.001	21.717	0.545	0.545	0.000	0.000	0.000	0.000
230	A	242	ALA	0	0.063	0.030	20.346	-0.288	-0.288	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.013	-0.028	22.378	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.771	-0.863	23.653	11.930	11.930	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.658	-0.816	19.882	14.420	14.420	0.000	0.000	0.000	0.000
234	A	246	THR	0	0.028	0.006	19.586	0.612	0.612	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.830	0.909	19.813	-11.003	-11.003	0.000	0.000	0.000	0.000
236	A	248	GLY	0	0.048	0.015	18.471	0.318	0.318	0.000	0.000	0.000	0.000
237	A	249	VAL	0	0.005	0.013	15.213	0.975	0.975	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.044	-0.032	15.108	0.888	0.888	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.008	0.016	16.222	0.546	0.546	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.041	0.006	11.734	0.487	0.487	0.000	0.000	0.000	0.000
241	A	253	PHE	0	0.007	-0.007	11.213	1.109	1.109	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.037	-0.015	12.321	0.852	0.852	0.000	0.000	0.000	0.000
243	A	255	ILE	0	0.006	0.000	10.822	0.031	0.031	0.000	0.000	0.000	0.000
244	A	256	LEU	0	0.031	0.004	6.468	0.448	0.448	0.000	0.000	0.000	0.000
245	A	257	ALA	0	0.008	0.025	8.568	1.379	1.379	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.094	-0.045	11.094	-0.717	-0.717	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.044	-0.005	6.275	-0.530	-0.530	0.000	0.000	0.000	0.000
248	A	260	THR	0	-0.006	0.003	6.134	3.291	3.291	0.000	0.000	0.000	0.000
249	A	261	ILE	0	-0.041	-0.016	4.741	-2.662	-2.632	-0.001	-0.001	-0.027	0.000
250	A	262	PRO	0	0.017	0.002	8.718	0.353	0.353	0.000	0.000	0.000	0.000
251	A	263	LYS	1	0.850	0.924	11.792	-19.757	-19.757	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.017	0.010	13.069	-1.383	-1.383	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.067	-0.021	11.352	-0.562	-0.562	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.020	-0.016	8.177	-0.182	-0.182	0.000	0.000	0.000	0.000
255	A	267	ILE	0	-0.031	-0.008	11.061	0.623	0.623	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.075	-0.061	10.252	0.218	0.218	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.913	-0.976	12.750	16.995	16.995	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.957	-0.947	14.154	20.634	20.634	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.972	-0.983	16.441	14.990	14.990	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.914	-0.945	13.603	18.957	18.957	0.000	0.000	0.000	0.000
261	A	273	ILE	0	-0.026	-0.012	12.054	0.707	0.707	0.000	0.000	0.000	0.000
262	A	274	HIS	0	0.005	0.009	3.915	-1.526	-1.404	-0.001	-0.013	-0.108	0.000
263	A	275	TYR	0	-0.039	-0.034	8.129	-1.064	-1.064	0.000	0.000	0.000	0.000
264	A	276	THR	0	-0.014	-0.031	5.002	2.392	2.392	0.000	0.000	0.000	0.000
265	A	277	GLN	0	-0.061	-0.061	6.799	-5.014	-5.014	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.011	-0.033	7.295	-2.710	-2.710	0.000	0.000	0.000	0.000
267	A	279	THR	0	-0.001	-0.001	6.695	7.309	7.309	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.006	-0.002	7.627	-2.573	-2.573	0.000	0.000	0.000	0.000
269	A	281	VAL	0	-0.031	-0.021	9.047	1.117	1.117	0.000	0.000	0.000	0.000
270	A	282	MET	0	-0.004	0.028	9.453	-1.868	-1.868	0.000	0.000	0.000	0.000
271	A	283	CYS	0	-0.059	-0.011	13.611	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	284	ASN	0	0.005	-0.018	15.662	0.085	0.085	0.000	0.000	0.000	0.000
273	A	285	GLU	-1	-0.746	-0.871	18.185	14.205	14.205	0.000	0.000	0.000	0.000
274	A	286	THR	0	-0.014	-0.030	20.777	-0.301	-0.301	0.000	0.000	0.000	0.000
275	A	287	GLY	0	0.018	0.033	19.265	-0.336	-0.336	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.067	-0.043	18.838	-0.217	-0.217	0.000	0.000	0.000	0.000
277	A	289	TYR	0	-0.009	-0.044	10.230	0.500	0.500	0.000	0.000	0.000	0.000
278	A	290	TYR	0	-0.029	-0.060	14.459	-1.324	-1.324	0.000	0.000	0.000	0.000
279	A	291	PHE	0	-0.016	-0.023	11.883	2.086	2.086	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.010	0.026	10.887	-1.504	-1.504	0.000	0.000	0.000	0.000
281	A	293	HIS	0	-0.002	-0.017	11.399	3.570	3.570	0.000	0.000	0.000	0.000
282	A	294	TYR	0	-0.023	0.003	10.796	-1.520	-1.520	0.000	0.000	0.000	0.000
283	A	295	ASP	-1	-0.857	-0.940	12.686	18.140	18.140	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.020	-0.013	15.532	-1.585	-1.585	0.000	0.000	0.000	0.000
285	A	297	ARG	1	0.963	0.981	15.344	-15.687	-15.687	0.000	0.000	0.000	0.000
286	A	298	GLN	0	-0.021	0.019	16.796	0.164	0.164	0.000	0.000	0.000	0.000
287	A	299	ILE	0	-0.049	-0.030	16.220	0.578	0.578	0.000	0.000	0.000	0.000
288	A	300	GLN	0	-0.014	0.007	16.871	-1.528	-1.528	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.845	0.919	17.057	-13.054	-13.054	0.000	0.000	0.000	0.000
290	A	302	VAL	0	0.031	0.033	18.240	-0.657	-0.657	0.000	0.000	0.000	0.000
291	A	303	ASN	0	0.011	0.003	19.337	0.532	0.532	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.021	0.024	20.184	-0.435	-0.435	0.000	0.000	0.000	0.000
293	A	305	PHE	0	-0.017	-0.036	22.022	-0.331	-0.331	0.000	0.000	0.000	0.000
294	A	306	HIS	0	-0.043	-0.003	25.366	-0.352	-0.352	0.000	0.000	0.000	0.000
295	A	307	GLU	-1	-0.817	-0.896	24.270	11.982	11.982	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.859	-0.921	27.233	10.223	10.223	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.029	-0.030	24.559	0.286	0.286	0.000	0.000	0.000	0.000
298	A	310	ASP	-1	-0.848	-0.899	27.515	10.736	10.736	0.000	0.000	0.000	0.000
299	A	311	CYS	0	-0.037	0.002	27.590	-0.340	-0.340	0.000	0.000	0.000	0.000
300	A	312	LEU	0	-0.004	-0.010	28.779	0.194	0.194	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.985	-0.993	27.040	11.425	11.425	0.000	0.000	0.000	0.000
302	A	314	PRO	0	-0.016	-0.012	21.676	0.062	0.062	0.000	0.000	0.000	0.000
303	A	315	LYS	1	0.858	0.937	22.666	-12.865	-12.865	0.000	0.000	0.000	0.000
304	A	316	VAL	0	-0.002	-0.010	19.159	0.723	0.723	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.057	-0.024	19.768	-0.979	-0.979	0.000	0.000	0.000	0.000
306	A	318	SER	0	-0.013	0.000	19.189	0.615	0.615	0.000	0.000	0.000	0.000
307	A	319	ALA	0	-0.017	-0.011	17.020	-0.612	-0.612	0.000	0.000	0.000	0.000
308	A	320	LYN	0	-0.012	0.011	19.157	-0.317	-0.317	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.046	0.010	18.995	0.990	0.990	0.000	0.000	0.000	0.000
310	A	322	GLU	-1	-0.949	-0.973	19.239	13.250	13.250	0.000	0.000	0.000	0.000
311	A	323	GLU	-1	-0.783	-0.904	19.492	15.697	15.697	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.066	-0.031	21.230	-0.982	-0.982	0.000	0.000	0.000	0.000
313	A	325	ILE	0	-0.042	-0.024	23.288	0.117	0.117	0.000	0.000	0.000	0.000
314	A	326	HIS	0	-0.015	-0.001	25.652	-0.137	-0.137	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.944	-0.971	28.053	9.640	9.640	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.044	-0.030	30.932	-0.184	-0.184	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.023	-0.003	33.542	-0.041	-0.041	0.000	0.000	0.000	0.000

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