FMO DATABASE

FMODB ID: Z6LZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4998975.262921
FMO2-HF: Nuclear repulsion	4872578.082479
FMO2-HF: Total energy	-126397.180442
FMO2-MP2: Total energy	-126766.961586

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.
20.929	-2.3719999999999	82.811	-29.462	-30.052	0.144

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 : -0.787 / q_NPA : -0.779

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	-0.048	-0.020	3.856	-1.611	0.004	-0.011	-0.772	-0.833	0.003
4	A	4	LEU	0	0.008	0.000	5.460	-2.421	-2.421	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.021	-0.030	9.253	0.525	0.525	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.001	-0.007	12.492	-0.566	-0.566	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.793	-0.859	15.762	13.123	13.123	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.037	-0.029	19.414	0.161	0.161	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.004	-0.001	22.061	-0.330	-0.330	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.871	-0.929	24.063	12.196	12.196	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.781	0.856	24.113	-12.079	-12.079	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.938	20.993	-12.533	-12.533	0.000	0.000	0.000	0.000
13	A	13	HIS	1	0.816	0.882	17.651	-14.161	-14.161	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.015	-0.006	13.758	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.010	0.006	8.665	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.009	-0.003	8.861	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.723	0.750	1.967	-95.838	-114.859	41.214	-14.581	-7.611	0.107
18	A	18	THR	0	0.015	-0.009	2.799	-5.567	-4.429	0.148	-0.627	-0.659	-0.002
19	A	19	MET	0	0.003	0.017	2.647	19.968	20.055	8.816	-4.197	-4.707	-0.012
20	A	20	ASP	-1	-0.815	-0.884	1.810	28.414	23.639	13.535	-2.568	-6.193	-0.005
21	A	21	PHE	0	-0.015	-0.029	3.468	3.138	3.900	0.063	-0.170	-0.655	-0.001
22	A	22	ALA	0	0.074	0.063	6.177	-3.529	-3.529	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.034	0.015	9.876	-1.815	-1.815	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.015	0.008	10.294	2.763	2.763	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.033	0.010	6.192	-2.107	-2.107	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.017	0.006	10.674	-1.529	-1.529	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.068	-0.024	9.456	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.792	-0.896	12.305	18.571	18.571	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.014	0.004	14.094	0.955	0.955	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.054	-0.031	15.622	-1.581	-1.581	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.010	-0.002	17.409	0.747	0.747	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.020	-0.006	18.741	-0.479	-0.479	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.045	0.033	20.802	0.189	0.189	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.813	0.901	24.332	-11.067	-11.067	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.857	0.895	26.308	-10.569	-10.569	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.035	0.037	23.543	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.032	-0.023	26.316	0.103	0.103	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.007	0.006	19.857	0.208	0.208	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.024	-0.035	24.817	-0.320	-0.320	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.035	-0.019	21.477	0.429	0.429	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.817	-0.930	18.382	17.227	17.227	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.029	-0.001	21.811	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.805	-0.903	23.282	11.712	11.712	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.009	0.021	26.069	-0.552	-0.552	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.838	0.908	27.581	-11.108	-11.108	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.016	0.013	26.897	0.487	0.487	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.803	0.901	22.543	-13.479	-13.479	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.009	-0.003	26.394	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.048	-0.033	22.470	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.000	0.008	24.900	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.098	-0.061	22.445	-0.497	-0.497	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.014	0.009	22.620	0.504	0.504	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.038	-0.029	15.420	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.009	0.006	16.785	-0.431	-0.431	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.039	0.005	13.330	0.681	0.681	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.007	0.036	9.662	-2.098	-2.098	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.026	0.005	10.837	2.409	2.409	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.899	0.940	12.773	-22.854	-22.854	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.883	0.942	14.934	-14.356	-14.356	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.011	-0.008	14.168	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.050	0.031	18.597	-0.477	-0.477	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.029	-0.007	19.363	-1.125	-1.125	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.014	-0.015	16.064	0.151	0.151	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.012	0.009	13.085	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.027	-0.003	11.611	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.033	0.025	6.055	0.816	0.816	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.764	-0.842	7.240	44.505	44.505	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.076	0.024	9.412	-2.107	-2.107	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.037	0.004	12.825	0.353	0.353	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.004	-0.011	15.750	-0.704	-0.704	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.793	-0.891	19.277	12.164	12.164	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.032	-0.028	22.489	-0.374	-0.374	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.017	-0.002	20.090	-0.432	-0.432	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.050	0.000	15.889	0.673	0.673	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.005	-0.029	12.965	0.514	0.514	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.034	-0.022	11.248	0.230	0.230	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.043	0.023	5.721	0.452	0.452	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.004	0.001	6.793	-2.871	-2.871	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.008	0.011	2.241	10.223	10.280	5.553	-1.689	-3.921	0.010
80	A	82	TYR	0	0.069	0.020	3.319	-17.228	-16.273	0.167	-0.096	-1.026	0.009
81	A	83	PHE	0	-0.040	-0.027	5.213	0.067	0.067	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.074	0.029	7.544	-3.856	-3.856	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.008	0.012	10.508	-0.360	-0.360	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.034	-0.021	11.846	-1.603	-1.603	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.036	-0.005	11.119	-0.954	-0.954	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.881	-0.927	13.089	15.960	15.960	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.047	-0.057	12.401	0.638	0.638	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.792	-0.876	18.570	12.355	12.355	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.773	0.864	20.162	-15.625	-15.625	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.051	-0.019	24.426	-0.454	-0.454	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.043	-0.014	26.494	0.276	0.276	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.847	0.904	23.043	-13.529	-13.529	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.894	-0.951	29.195	9.972	9.972	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.942	-0.978	30.058	9.916	9.916	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.032	-0.010	25.953	0.312	0.312	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.040	-0.012	23.412	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.021	0.017	23.434	0.645	0.645	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.032	-0.015	17.411	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.033	0.029	16.693	-0.214	-0.214	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.032	0.009	13.182	0.537	0.537	0.000	0.000	0.000	0.000
101	A	103	HIS	0	0.013	-0.016	12.029	3.068	3.068	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.752	-0.853	13.067	16.493	16.493	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.003	0.007	12.494	-1.106	-1.106	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.014	0.008	9.918	-1.072	-1.072	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.036	0.013	13.339	-0.529	-0.529	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.032	0.024	16.401	-1.146	-1.146	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.013	-0.005	14.278	-0.981	-0.981	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.026	-0.004	13.221	-0.806	-0.806	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.014	-0.015	17.555	-1.211	-1.211	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.018	-0.002	20.797	-1.006	-1.006	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.024	0.009	19.659	-0.736	-0.736	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.031	0.022	20.718	0.428	0.428	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.011	-0.006	21.145	-0.174	-0.174	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.033	0.004	16.402	0.260	0.260	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.824	-0.901	20.150	13.306	13.306	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.784	-0.862	23.279	12.776	12.776	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.008	0.003	17.188	0.040	0.040	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.811	0.892	20.655	-13.776	-13.776	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.981	-0.988	22.086	10.834	10.834	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.890	0.913	22.828	-12.994	-12.994	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.023	-0.012	17.293	0.042	0.042	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.841	0.918	21.510	-11.517	-11.517	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.004	0.014	24.540	-0.549	-0.549	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.050	-0.010	18.491	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.007	-0.016	22.121	0.122	0.122	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.014	0.000	15.453	0.049	0.049	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.011	0.001	19.159	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.848	-0.930	19.005	17.745	17.745	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.832	0.904	18.308	-16.447	-16.447	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.805	0.891	17.111	-14.613	-14.613	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.016	0.019	12.672	-0.349	-0.349	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.885	-0.962	16.144	16.202	16.202	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.082	-0.039	14.419	-0.406	-0.406	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.014	-0.013	11.284	0.309	0.309	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.837	-0.903	15.663	15.575	15.575	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.023	0.016	13.567	-0.824	-0.824	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.011	0.011	15.269	0.619	0.619	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.025	0.023	9.659	1.143	1.143	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.004	0.040	9.340	-0.882	-0.882	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.000	-0.011	7.125	5.595	5.595	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.792	0.876	5.665	-41.541	-41.541	0.000	0.000	0.000	0.000
142	A	144	TRP	0	0.019	0.003	6.926	5.081	5.081	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.026	0.019	7.047	-2.733	-2.733	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.003	-0.018	9.733	0.588	0.588	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.009	-0.005	12.802	-0.887	-0.887	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.745	-0.856	15.035	14.760	14.760	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.829	0.912	18.499	-13.792	-13.792	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.082	-0.052	21.310	-0.497	-0.497	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.021	-0.016	19.250	-0.459	-0.459	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.782	0.877	18.998	-13.837	-13.837	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.050	0.030	14.013	0.960	0.960	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.027	-0.009	14.469	-0.944	-0.944	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.004	0.002	9.998	1.442	1.442	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.039	-0.014	11.553	-1.928	-1.928	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.729	-0.858	11.085	26.384	26.384	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.014	0.028	12.059	-1.826	-1.826	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.872	0.921	14.332	-18.582	-18.582	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.085	0.036	17.293	-0.568	-0.568	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.885	-0.911	20.759	12.486	12.486	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.021	0.012	21.039	-0.403	-0.403	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.017	-0.018	16.553	0.848	0.848	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.792	0.890	16.587	-15.232	-15.232	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.025	-0.004	16.002	1.259	1.259	0.000	0.000	0.000	0.000
164	A	166	TYR	0	-0.032	-0.046	13.873	-1.491	-1.491	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.808	-0.887	16.113	15.498	15.498	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.047	-0.042	11.126	-1.400	-1.400	0.000	0.000	0.000	0.000
167	A	169	GLN	0	0.037	0.010	15.391	0.297	0.297	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.050	0.025	14.106	-0.314	-0.314	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.035	0.046	13.188	0.129	0.129	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.032	-0.027	9.118	0.797	0.797	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.019	0.017	5.458	-3.423	-3.423	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.033	0.030	4.286	2.146	2.368	-0.001	-0.069	-0.152	0.000
173	A	175	ASN	0	0.025	0.003	1.913	-15.145	-20.584	13.278	-4.247	-3.593	0.034
174	A	176	SER	0	-0.011	-0.017	5.728	-3.205	-3.205	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.020	-0.001	9.278	0.734	0.734	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.795	-0.907	10.696	20.613	20.613	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.010	0.000	11.362	-0.529	-0.529	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.004	0.011	12.761	-0.662	-0.662	0.000	0.000	0.000	0.000
179	A	181	TRP	0	0.024	0.029	13.382	-0.576	-0.576	0.000	0.000	0.000	0.000
180	A	182	HIS	0	0.000	-0.014	9.447	-2.207	-2.207	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.015	-0.012	13.866	-0.675	-0.675	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.053	-0.037	16.368	-1.119	-1.119	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.019	-0.013	14.570	-1.501	-1.501	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.015	0.007	14.646	-0.423	-0.423	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.011	0.008	18.119	-0.336	-0.336	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.040	-0.013	20.274	-0.824	-0.824	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.011	-0.010	17.414	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.019	-0.013	20.718	-0.183	-0.183	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.002	0.017	23.061	-0.360	-0.360	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.057	0.001	19.054	-0.442	-0.442	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.901	0.938	23.001	-10.796	-10.796	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.031	0.022	23.153	-0.255	-0.255	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.928	0.972	25.085	-9.173	-9.173	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.011	0.006	28.853	-0.131	-0.131	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.018	-0.012	30.759	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.968	-0.985	33.055	7.783	7.783	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.010	-0.014	33.934	0.087	0.087	0.000	0.000	0.000	0.000
198	A	210	PHE	0	-0.004	-0.005	31.068	-0.121	-0.121	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.022	0.014	29.911	0.047	0.047	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.017	-0.008	27.992	0.007	0.007	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.064	0.029	25.265	0.185	0.185	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.008	-0.004	25.273	0.298	0.298	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.009	-0.001	26.917	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	216	THR	0	0.012	0.001	21.243	0.393	0.393	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.031	-0.017	21.713	0.553	0.553	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.032	0.011	21.656	-0.409	-0.409	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.014	-0.010	15.884	0.537	0.537	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.032	0.009	13.652	-0.301	-0.301	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.001	-0.010	14.043	0.171	0.171	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.786	-0.829	11.573	21.111	21.111	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.032	-0.005	7.123	0.317	0.317	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.024	-0.015	6.741	3.703	3.703	0.000	0.000	0.000	0.000
213	A	225	PRO	0	0.021	0.010	5.900	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	226	PRO	0	0.020	0.010	7.175	-0.309	-0.309	0.000	0.000	0.000	0.000
215	A	227	SER	0	-0.021	-0.030	10.619	-0.935	-0.935	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.820	0.888	3.156	-48.502	-47.514	0.050	-0.435	-0.604	0.001
217	A	229	PHE	0	0.012	0.013	8.781	-0.354	-0.354	0.000	0.000	0.000	0.000
218	A	230	VAL	0	-0.011	-0.007	9.857	-1.261	-1.261	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.804	0.886	11.342	-20.203	-20.203	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.022	0.002	9.349	-0.917	-0.917	0.000	0.000	0.000	0.000
221	A	233	VAL	0	0.002	-0.002	11.502	-1.013	-1.013	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.008	0.005	14.363	-1.238	-1.238	0.000	0.000	0.000	0.000
223	A	235	LEU	0	-0.003	-0.019	13.599	-0.970	-0.970	0.000	0.000	0.000	0.000
224	A	236	LYS	1	0.816	0.929	13.685	-19.423	-19.423	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.934	-0.978	16.113	14.831	14.831	0.000	0.000	0.000	0.000
226	A	238	HIS	0	-0.100	-0.054	19.277	-1.459	-1.459	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.043	-0.006	17.239	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	240	GLU	-1	-0.921	-0.964	20.396	10.996	10.996	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.033	-0.009	22.358	0.489	0.489	0.000	0.000	0.000	0.000
230	A	242	ALA	0	0.028	0.016	20.482	-0.357	-0.357	0.000	0.000	0.000	0.000
231	A	243	ALA	0	0.014	-0.005	22.504	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	244	ASP	-1	-0.772	-0.858	23.765	11.963	11.963	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.676	-0.818	19.886	14.495	14.495	0.000	0.000	0.000	0.000
234	A	246	THR	0	0.008	-0.010	19.539	0.638	0.638	0.000	0.000	0.000	0.000
235	A	247	LYS	1	0.843	0.916	20.101	-11.215	-11.215	0.000	0.000	0.000	0.000
236	A	248	GLY	0	0.052	0.026	18.457	0.310	0.310	0.000	0.000	0.000	0.000
237	A	249	VAL	0	-0.010	-0.004	15.401	0.966	0.966	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.034	-0.029	15.243	0.834	0.834	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.003	-0.001	16.531	0.473	0.473	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.024	0.010	11.858	0.531	0.531	0.000	0.000	0.000	0.000
241	A	253	PHE	0	0.015	0.002	11.391	1.266	1.266	0.000	0.000	0.000	0.000
242	A	254	GLN	0	-0.020	-0.009	12.604	0.883	0.883	0.000	0.000	0.000	0.000
243	A	255	ILE	0	-0.014	-0.003	11.237	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	256	LEU	0	0.042	0.006	6.619	0.416	0.416	0.000	0.000	0.000	0.000
245	A	257	ALA	0	-0.003	0.015	8.826	1.315	1.315	0.000	0.000	0.000	0.000
246	A	258	ASN	0	-0.078	-0.030	11.509	-0.787	-0.787	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.042	-0.002	6.893	-0.339	-0.339	0.000	0.000	0.000	0.000
248	A	260	THR	0	0.001	0.008	6.992	2.520	2.520	0.000	0.000	0.000	0.000
249	A	261	ILE	0	-0.020	0.001	4.853	-2.580	-2.580	0.000	0.000	0.000	0.000
250	A	262	PRO	0	0.002	-0.013	8.979	0.542	0.542	0.000	0.000	0.000	0.000
251	A	263	LYS	1	0.812	0.897	11.916	-19.987	-19.987	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.035	0.019	12.870	-1.421	-1.421	0.000	0.000	0.000	0.000
253	A	265	ALA	0	-0.083	-0.033	11.576	-0.752	-0.752	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.032	-0.022	8.085	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	267	ILE	0	-0.022	0.004	10.976	0.380	0.380	0.000	0.000	0.000	0.000
256	A	268	THR	0	-0.065	-0.056	9.932	0.359	0.359	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.939	-0.980	12.552	17.129	17.129	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.942	-0.944	14.012	20.674	20.674	0.000	0.000	0.000	0.000
259	A	271	ASP	-1	-0.956	-0.976	16.565	14.700	14.700	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.920	-0.955	13.370	19.917	19.917	0.000	0.000	0.000	0.000
261	A	273	ILE	0	-0.036	-0.015	12.374	0.862	0.862	0.000	0.000	0.000	0.000
262	A	274	HIS	0	-0.018	-0.014	3.870	-1.479	-1.369	-0.001	-0.011	-0.098	0.000
263	A	275	TYR	0	-0.037	-0.030	8.087	-1.588	-1.588	0.000	0.000	0.000	0.000
264	A	276	THR	0	-0.001	-0.018	5.523	2.643	2.643	0.000	0.000	0.000	0.000
265	A	277	GLN	0	-0.044	-0.039	6.904	-4.880	-4.880	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.024	-0.052	6.989	-2.428	-2.428	0.000	0.000	0.000	0.000
267	A	279	THR	0	0.020	0.002	6.882	7.244	7.244	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.021	-0.009	8.039	-2.603	-2.603	0.000	0.000	0.000	0.000
269	A	281	VAL	0	-0.016	-0.011	9.201	1.166	1.166	0.000	0.000	0.000	0.000
270	A	282	MET	0	-0.031	0.014	9.408	-1.520	-1.520	0.000	0.000	0.000	0.000
271	A	283	CYS	0	-0.058	-0.009	13.734	-0.276	-0.276	0.000	0.000	0.000	0.000
272	A	284	ASN	0	0.035	0.005	15.673	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	285	GLU	-1	-0.756	-0.864	18.338	14.033	14.033	0.000	0.000	0.000	0.000
274	A	286	THR	0	-0.022	-0.043	21.288	-0.175	-0.175	0.000	0.000	0.000	0.000
275	A	287	GLY	0	0.022	0.031	19.552	-0.288	-0.288	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.050	-0.030	18.872	-0.185	-0.185	0.000	0.000	0.000	0.000
277	A	289	TYR	0	-0.003	-0.036	10.092	0.375	0.375	0.000	0.000	0.000	0.000
278	A	290	TYR	0	-0.026	-0.054	14.680	-1.313	-1.313	0.000	0.000	0.000	0.000
279	A	291	PHE	0	-0.019	-0.032	12.133	2.002	2.002	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.002	0.026	11.435	-1.523	-1.523	0.000	0.000	0.000	0.000
281	A	293	HIS	0	-0.004	-0.019	11.595	3.657	3.657	0.000	0.000	0.000	0.000
282	A	294	TYR	0	-0.010	0.014	10.893	-1.571	-1.571	0.000	0.000	0.000	0.000
283	A	295	ASP	-1	-0.808	-0.896	12.974	18.474	18.474	0.000	0.000	0.000	0.000
284	A	296	ASN	0	-0.030	-0.022	15.896	-1.512	-1.512	0.000	0.000	0.000	0.000
285	A	297	ARG	1	0.973	0.986	15.661	-15.773	-15.773	0.000	0.000	0.000	0.000
286	A	298	GLN	0	-0.031	0.007	16.941	0.091	0.091	0.000	0.000	0.000	0.000
287	A	299	ILE	0	-0.037	-0.027	16.580	0.655	0.655	0.000	0.000	0.000	0.000
288	A	300	GLN	0	0.026	0.044	17.216	-1.210	-1.210	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.814	0.903	17.275	-13.508	-13.508	0.000	0.000	0.000	0.000
290	A	302	VAL	0	0.031	0.032	18.328	-0.645	-0.645	0.000	0.000	0.000	0.000
291	A	303	ASN	0	0.020	-0.005	19.363	0.598	0.598	0.000	0.000	0.000	0.000
292	A	304	LEU	0	-0.010	0.013	20.197	-0.454	-0.454	0.000	0.000	0.000	0.000
293	A	305	PHE	0	-0.014	-0.021	22.172	-0.340	-0.340	0.000	0.000	0.000	0.000
294	A	306	HIS	0	-0.051	-0.018	25.299	-0.281	-0.281	0.000	0.000	0.000	0.000
295	A	307	GLU	-1	-0.816	-0.891	24.399	12.180	12.180	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.874	-0.935	27.331	10.486	10.486	0.000	0.000	0.000	0.000
297	A	309	LEU	0	-0.005	-0.014	24.520	0.323	0.323	0.000	0.000	0.000	0.000
298	A	310	ASP	-1	-0.816	-0.879	27.130	10.914	10.914	0.000	0.000	0.000	0.000
299	A	311	CYS	0	-0.050	-0.013	27.202	-0.382	-0.382	0.000	0.000	0.000	0.000
300	A	312	LEU	0	-0.006	-0.018	28.180	0.247	0.247	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.987	-0.986	26.619	11.578	11.578	0.000	0.000	0.000	0.000
302	A	314	PRO	0	-0.016	-0.015	21.203	0.048	0.048	0.000	0.000	0.000	0.000
303	A	315	LYS	1	0.840	0.928	22.323	-13.070	-13.070	0.000	0.000	0.000	0.000
304	A	316	VAL	0	0.003	-0.007	18.902	0.739	0.739	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.069	-0.040	19.267	-1.027	-1.027	0.000	0.000	0.000	0.000
306	A	318	SER	0	-0.013	0.001	18.883	0.528	0.528	0.000	0.000	0.000	0.000
307	A	319	ALA	0	0.002	-0.006	16.373	-0.665	-0.665	0.000	0.000	0.000	0.000
308	A	320	LYN	0	-0.081	-0.030	18.518	-0.279	-0.279	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.042	0.016	18.909	0.839	0.839	0.000	0.000	0.000	0.000
310	A	322	GLU	-1	-0.880	-0.941	19.501	13.418	13.418	0.000	0.000	0.000	0.000
311	A	323	GLU	-1	-0.821	-0.930	19.778	15.673	15.673	0.000	0.000	0.000	0.000
312	A	324	SER	0	-0.039	-0.016	21.457	-0.940	-0.940	0.000	0.000	0.000	0.000
313	A	325	ILE	0	-0.051	-0.034	23.484	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	326	HIS	0	-0.016	0.003	25.885	-0.139	-0.139	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.940	-0.969	28.270	9.592	9.592	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.039	-0.031	31.067	-0.113	-0.113	0.000	0.000	0.000	0.000
317	A	329	ASN	0	-0.039	-0.006	34.019	-0.053	-0.053	0.000	0.000	0.000	0.000

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