FMO DATABASE

FMODB ID: QYLKY

Calculation Name: 4WL3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WL3

Chain ID: A

ChEMBL ID:

UniProt ID: C7CXJ5

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	323
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5049347.578471
FMO2-HF: Nuclear repulsion	4920394.796144
FMO2-HF: Total energy	-128952.782328
FMO2-MP2: Total energy	-129330.35256

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:2:CYM)

Summations of interaction energy for fragment #1(A:2: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.
34.739	22.466	73.352	-31.371	-29.711	0.146

Interaction energy analysis for fragmet #1(A:2:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.752 / q_NPA : -0.787

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	4	ALA	0	0.004	0.024	3.781	-1.524	0.401	-0.022	-0.952	-0.951	0.005
4	A	5	ILE	0	-0.013	-0.018	5.721	-2.714	-2.714	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.028	0.018	9.448	-0.342	-0.342	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.006	-0.032	12.924	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.005	0.008	15.936	0.008	0.008	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.008	0.019	19.513	-0.354	-0.354	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.836	0.909	22.326	-12.053	-12.053	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.797	-0.895	21.681	12.439	12.439	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.842	0.900	18.388	-13.839	-13.839	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.016	-0.025	15.348	-0.230	-0.230	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.022	-0.006	9.359	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.018	0.015	9.536	-1.061	-1.061	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.721	0.779	1.968	-96.198	-115.037	40.822	-14.510	-7.472	0.135
16	A	17	ASN	0	0.035	0.039	3.736	-6.617	-6.346	0.004	-0.070	-0.204	0.000
17	A	18	PHE	0	0.023	0.002	2.585	14.884	17.247	3.271	-2.489	-3.145	-0.009
18	A	19	ASP	-1	-0.766	-0.868	2.070	20.811	21.560	10.579	-5.432	-5.897	-0.045
19	A	20	TYR	0	-0.053	-0.040	3.858	8.886	9.486	0.171	-0.248	-0.524	-0.002
20	A	21	GLU	-1	-0.798	-0.908	6.469	28.712	28.712	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.097	-0.052	9.938	-3.728	-3.728	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.038	-0.015	10.385	2.196	2.196	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.023	-0.033	12.180	-2.866	-2.866	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.015	0.010	13.824	0.190	0.190	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.741	-0.833	10.018	29.681	29.681	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.006	-0.003	13.020	-1.682	-1.682	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.026	0.011	14.410	1.451	1.451	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.008	0.001	16.115	-1.624	-1.624	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.008	-0.003	17.681	0.773	0.773	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.006	-0.019	19.059	-0.661	-0.661	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.054	-0.021	21.627	0.103	0.103	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.800	0.843	25.147	-11.179	-11.179	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.005	0.006	27.012	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.006	0.016	22.245	-0.140	-0.140	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.823	0.904	25.532	-10.294	-10.294	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.007	0.010	20.123	0.430	0.430	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.024	-0.026	24.398	-0.706	-0.706	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.031	-0.017	20.266	0.664	0.664	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.884	0.946	23.336	-13.215	-13.215	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.891	-0.959	25.076	11.692	11.692	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.039	0.006	24.126	-0.327	-0.327	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.010	-0.002	27.136	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.010	-0.020	27.015	0.720	0.720	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.030	0.027	23.417	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.837	-0.913	26.765	10.933	10.933	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.034	-0.020	29.096	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	48	HIS	1	0.742	0.857	23.314	-13.530	-13.530	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.001	-0.007	22.536	-0.389	-0.389	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.027	0.024	22.881	0.431	0.431	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.005	-0.016	16.869	0.331	0.331	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.013	0.000	17.066	-0.526	-0.526	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.043	-0.001	13.718	0.871	0.871	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.006	0.022	10.448	-1.927	-1.927	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.024	-0.016	10.990	2.437	2.437	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.050	0.030	11.399	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.030	-0.025	12.931	-1.310	-1.310	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.067	-0.031	15.467	-1.262	-1.262	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.027	0.001	17.340	-0.784	-0.784	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.886	-0.947	18.917	13.996	13.996	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.061	-0.031	17.369	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.009	0.001	17.012	0.706	0.706	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.025	0.013	12.235	0.091	0.091	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.066	-0.049	11.921	0.882	0.882	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.009	0.006	6.381	1.568	1.568	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.804	-0.881	7.436	44.121	44.121	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.003	0.005	9.431	-2.041	-2.041	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.002	-0.001	12.916	0.400	0.400	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.004	-0.006	15.554	-0.676	-0.676	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.779	-0.862	19.123	12.270	12.270	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.847	0.940	21.735	-12.657	-12.657	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.014	-0.003	19.510	-0.455	-0.455	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.004	0.016	16.667	0.283	0.283	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.009	-0.007	13.490	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.024	-0.010	10.961	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.014	0.005	5.981	0.252	0.252	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.016	0.024	6.897	-3.163	-3.163	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.020	-0.015	2.243	8.098	10.150	3.229	-1.869	-3.413	0.015
78	A	79	ASN	0	0.098	0.030	2.980	-27.410	-25.742	0.660	-0.599	-1.729	0.018
79	A	80	PHE	0	-0.015	-0.015	4.649	-1.865	-1.784	0.000	-0.069	-0.013	0.000
80	A	81	SER	0	0.075	0.038	7.472	-5.568	-5.568	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.004	0.014	9.863	-0.905	-0.905	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.064	-0.038	10.869	-2.011	-2.011	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.027	-0.008	10.781	-1.443	-1.443	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.835	-0.904	12.707	15.700	15.700	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.025	-0.024	11.851	0.090	0.090	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.796	0.877	17.938	-16.748	-16.748	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.936	0.956	21.633	-11.956	-11.956	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.039	0.025	24.965	0.203	0.203	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.949	-0.979	26.322	11.772	11.772	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.948	-0.976	28.150	9.460	9.460	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.002	-0.008	30.969	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.824	0.941	25.402	-12.160	-12.160	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.905	-0.966	24.348	12.706	12.706	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.004	-0.018	23.400	0.919	0.919	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.064	0.028	18.752	-0.163	-0.163	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.004	-0.005	17.873	1.053	1.053	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.009	-0.021	13.120	0.452	0.452	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.037	0.008	11.499	1.412	1.412	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.791	-0.877	14.813	15.481	15.481	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.010	-0.002	13.123	-0.941	-0.941	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.018	-0.009	10.091	-0.710	-0.710	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.008	0.000	14.693	-0.949	-0.949	0.000	0.000	0.000	0.000
103	A	104	TRP	0	0.018	0.024	18.132	-0.846	-0.846	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.024	0.006	16.571	-0.899	-0.899	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.032	-0.004	14.200	-0.904	-0.904	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.036	0.020	18.434	-0.700	-0.700	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.034	-0.030	21.661	-1.371	-1.371	0.000	0.000	0.000	0.000
108	A	109	CYS	0	-0.056	0.013	20.301	-0.405	-0.405	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.086	-0.069	21.307	0.435	0.435	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.016	-0.002	21.183	0.154	0.154	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.018	-0.004	16.850	0.275	0.275	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.841	-0.917	19.565	12.203	12.203	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.842	-0.912	22.984	12.224	12.224	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.094	0.039	18.315	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.795	0.879	19.927	-14.442	-14.442	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.737	0.854	21.408	-12.255	-12.255	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.026	0.028	20.848	-0.206	-0.206	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.001	-0.012	16.760	0.159	0.159	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.870	0.948	21.145	-12.460	-12.460	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.000	-0.010	24.347	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.034	0.054	17.585	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.031	-0.029	21.400	0.387	0.387	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.022	0.020	14.759	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.031	-0.013	18.823	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.011	-0.014	18.730	1.679	1.679	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.024	-0.013	19.743	-0.647	-0.647	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.008	-0.012	18.630	1.594	1.594	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.030	-0.026	20.623	-0.641	-0.641	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.048	-0.024	24.353	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.829	-0.899	22.239	14.731	14.731	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.957	-0.974	20.953	15.707	15.707	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.033	-0.028	17.680	0.166	0.166	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.037	0.029	15.186	0.694	0.694	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.076	-0.028	14.010	1.453	1.453	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.054	0.049	8.812	0.318	0.318	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.030	0.013	9.385	-0.939	-0.939	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.001	-0.018	6.365	5.812	5.812	0.000	0.000	0.000	0.000
138	A	139	HIS	1	0.744	0.851	5.241	-44.179	-44.179	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.037	0.014	7.226	5.248	5.248	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.031	0.009	7.913	-2.849	-2.849	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.011	0.004	9.445	0.497	0.497	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.001	-0.016	12.611	-0.707	-0.707	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.697	-0.839	14.621	15.194	15.194	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.782	0.884	17.898	-13.473	-13.473	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.966	-0.981	20.294	12.291	12.291	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.033	-0.003	18.752	0.109	0.109	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.037	0.010	13.246	0.860	0.860	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.011	-0.010	14.146	-0.999	-0.999	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.020	-0.011	10.379	1.644	1.644	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.003	0.011	11.750	-2.081	-2.081	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.767	-0.886	10.737	27.799	27.799	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.010	0.000	13.214	-2.160	-2.160	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.027	-0.004	13.802	1.204	1.204	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.895	0.933	16.198	-16.898	-16.898	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.869	-0.894	18.368	15.799	15.799	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.001	0.006	19.466	-0.814	-0.814	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.015	0.005	16.722	1.053	1.053	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.835	0.907	16.572	-17.135	-17.135	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.039	0.009	16.159	1.189	1.189	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.083	-0.035	14.720	-1.288	-1.288	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.784	-0.879	16.107	15.708	15.708	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.031	-0.035	11.327	-0.881	-0.881	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.007	-0.003	15.557	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.047	0.028	13.184	-0.588	-0.588	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.032	0.013	12.858	0.121	0.121	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.015	0.002	8.767	0.845	0.845	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.002	0.006	6.234	-2.517	-2.517	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.036	0.010	4.264	0.944	1.201	-0.001	-0.089	-0.167	0.000
169	A	170	ASN	0	0.038	0.044	1.929	-7.548	-10.417	9.405	-2.883	-3.653	0.019
170	A	171	ASN	0	-0.020	0.001	5.035	-2.788	-2.696	-0.001	-0.008	-0.083	0.000
171	A	172	PRO	0	-0.036	0.000	8.790	0.679	0.679	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.057	-0.004	10.362	1.849	1.849	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.010	-0.014	11.027	-0.479	-0.479	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.792	-0.882	12.851	16.830	16.830	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.001	-0.003	14.244	-1.079	-1.079	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.023	0.015	8.809	-2.548	-2.548	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.008	-0.002	13.588	-0.796	-0.796	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.038	-0.012	16.315	-0.958	-0.958	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.053	0.032	14.512	-1.643	-1.643	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.023	0.012	14.767	-0.555	-0.555	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.085	-0.045	18.252	-0.994	-0.994	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.070	-0.036	19.305	-1.260	-1.260	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.016	0.008	16.755	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.933	0.971	20.998	-11.436	-11.436	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.040	-0.022	23.758	-0.218	-0.218	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.019	0.026	19.140	-0.279	-0.279	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.027	0.000	23.267	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.007	0.000	22.760	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.895	0.948	24.948	-9.834	-9.834	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.015	-0.021	28.163	0.251	0.251	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.022	0.030	28.594	-0.143	-0.143	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.959	0.969	30.678	-8.345	-8.345	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.053	0.027	33.208	0.364	0.364	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.019	-0.029	32.817	-0.330	-0.330	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.031	0.006	33.620	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.022	-0.006	35.785	-0.154	-0.154	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.884	-0.934	39.609	7.026	7.026	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.066	-0.030	42.210	-0.192	-0.192	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.040	-0.017	38.672	-0.103	-0.103	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.941	-0.957	40.959	6.951	6.951	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.057	-0.035	34.965	0.094	0.094	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.897	-0.941	36.407	7.709	7.709	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.049	-0.041	31.726	0.283	0.283	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.015	0.004	28.248	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.015	-0.002	27.295	0.062	0.062	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.927	0.957	28.153	-9.352	-9.352	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.065	0.025	24.633	0.168	0.168	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.020	-0.006	24.166	0.263	0.263	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.003	0.016	25.802	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.060	0.039	21.448	0.172	0.172	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.022	-0.012	20.710	0.568	0.568	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.025	0.007	20.924	-0.274	-0.274	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.039	-0.023	15.426	0.531	0.531	0.000	0.000	0.000	0.000
214	A	215	PRO	0	-0.057	0.008	13.175	-0.365	-0.365	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.021	-0.018	13.080	0.679	0.679	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.814	-0.845	11.180	21.133	21.133	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.072	0.028	7.154	0.658	0.658	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.037	-0.014	6.364	3.651	3.651	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.035	-0.017	5.848	1.647	1.647	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.017	0.010	6.849	-0.149	-0.149	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.023	-0.047	10.156	-1.034	-1.034	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.874	0.929	2.541	-53.690	-54.853	5.205	-1.938	-2.104	0.010
223	A	224	PHE	0	-0.007	0.010	8.058	-1.058	-1.058	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.001	0.005	9.584	-1.567	-1.567	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.936	0.978	10.923	-19.682	-19.682	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.055	0.036	9.080	-1.245	-1.245	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.020	-0.012	11.209	-1.200	-1.200	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.045	-0.027	13.662	-1.217	-1.217	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.004	-0.010	13.898	-1.288	-1.288	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.827	0.914	13.494	-20.550	-20.550	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.046	-0.026	15.511	-0.848	-0.848	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.098	-0.052	18.497	-1.432	-1.432	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.037	-0.013	17.437	-0.403	-0.403	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.025	-0.012	19.880	-0.455	-0.455	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.022	0.019	21.645	0.517	0.517	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.816	0.888	23.637	-10.808	-10.808	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.020	0.008	24.652	0.324	0.324	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.020	-0.002	25.625	0.273	0.273	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.671	-0.790	21.639	14.428	14.428	0.000	0.000	0.000	0.000
240	A	241	TYR	0	0.015	-0.002	21.947	0.426	0.426	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.804	-0.882	21.831	11.854	11.854	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.007	0.003	20.510	0.338	0.338	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.029	0.003	17.446	0.684	0.684	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.028	0.006	16.685	0.991	0.991	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.017	-0.015	17.118	0.232	0.232	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.008	0.009	10.841	0.141	0.141	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.013	-0.019	11.903	1.181	1.181	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.013	0.026	12.720	1.217	1.217	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.069	-0.020	11.414	0.343	0.343	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.002	0.013	6.803	0.431	0.431	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.015	-0.013	8.722	1.448	1.448	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.142	-0.061	11.134	-0.299	-0.299	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.053	-0.039	6.809	-0.872	-0.872	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.885	-0.925	6.063	25.332	25.332	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.060	-0.060	2.830	-5.466	-5.013	0.031	-0.196	-0.288	0.000
256	A	257	GLN	0	-0.032	-0.025	7.430	0.361	0.361	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.901	0.950	11.015	-19.922	-19.922	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.005	-0.006	12.479	-1.228	-1.228	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.055	-0.027	11.512	-0.818	-0.818	0.000	0.000	0.000	0.000
260	A	261	CYS	0	-0.064	-0.029	7.511	-0.912	-0.912	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.841	-0.903	10.968	18.020	18.020	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.044	-0.032	9.845	0.171	0.171	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.012	0.020	13.233	-0.361	-0.361	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.938	-0.982	16.256	16.548	16.548	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-1.011	-1.007	18.436	13.717	13.717	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.889	0.965	13.546	-20.050	-20.050	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.045	-0.039	11.811	-0.424	-0.424	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.885	-0.907	4.400	43.989	44.076	-0.001	-0.019	-0.068	0.000
269	A	270	TYR	0	-0.080	-0.053	7.630	-2.448	-2.448	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.005	-0.023	5.216	2.449	2.449	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.031	0.010	6.915	-4.247	-4.247	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.018	-0.040	7.464	-3.428	-3.428	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.009	-0.002	6.915	4.481	4.481	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.022	-0.016	8.653	-2.604	-2.604	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.088	-0.039	10.572	-0.209	-0.209	0.000	0.000	0.000	0.000
276	A	277	CYS	0	0.024	0.015	12.142	-1.188	-1.188	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.068	-0.050	15.025	-0.254	-0.254	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.008	-0.010	15.189	-0.379	-0.379	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.835	-0.907	18.838	13.454	13.454	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.804	0.899	21.783	-13.240	-13.240	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.039	0.032	20.075	-0.339	-0.339	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.044	-0.020	19.576	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.012	-0.031	10.367	0.217	0.217	0.000	0.000	0.000	0.000
284	A	285	TYR	0	-0.037	-0.067	15.711	-1.191	-1.191	0.000	0.000	0.000	0.000
285	A	286	TYR	0	0.034	0.010	12.558	1.690	1.690	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.884	0.953	12.392	-21.674	-21.674	0.000	0.000	0.000	0.000
287	A	288	THR	0	0.050	0.007	11.708	1.916	1.916	0.000	0.000	0.000	0.000
288	A	289	TYR	0	0.013	0.026	10.571	-1.234	-1.234	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.885	-0.952	12.726	17.324	17.324	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.004	-0.006	15.648	-2.038	-2.038	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.027	0.020	16.014	1.198	1.198	0.000	0.000	0.000	0.000
292	A	293	GLN	0	-0.019	-0.005	17.395	0.097	0.097	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.016	-0.007	16.622	0.669	0.669	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.028	-0.001	17.341	-1.270	-1.270	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.023	-0.015	17.823	1.009	1.009	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.021	0.017	19.078	-0.759	-0.759	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.829	-0.909	20.091	13.426	13.426	0.000	0.000	0.000	0.000
298	A	299	MET	0	0.040	0.025	20.709	-0.392	-0.392	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.052	-0.030	22.782	-0.652	-0.652	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.795	0.889	25.854	-12.359	-12.359	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.798	-0.861	24.466	12.138	12.138	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.036	-0.032	27.608	-0.111	-0.111	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.024	-0.002	24.925	0.137	0.137	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.817	-0.899	28.154	10.584	10.584	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.853	0.962	27.685	-11.674	-11.674	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.830	-0.922	28.932	10.487	10.487	0.000	0.000	0.000	0.000
307	A	308	SER	0	-0.047	-0.027	27.057	0.234	0.234	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.002	0.000	20.440	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.024	-0.008	22.879	-0.548	-0.548	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.004	0.001	18.999	0.722	0.722	0.000	0.000	0.000	0.000
311	A	312	TYR	0	-0.079	-0.057	19.759	-0.873	-0.873	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.014	0.007	18.574	1.021	1.021	0.000	0.000	0.000	0.000
313	A	314	MET	0	0.001	0.007	11.750	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.016	-0.007	17.392	-0.625	-0.625	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.884	-0.957	15.185	21.195	21.195	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.031	-0.004	17.820	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.040	0.020	18.699	0.071	0.071	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.065	-0.023	21.306	-1.216	-1.216	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.026	-0.011	23.447	0.075	0.075	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.011	-0.003	25.806	-0.449	-0.449	0.000	0.000	0.000	0.000
321	A	322	TYR	0	-0.004	-0.012	28.521	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.032	0.017	31.629	-0.163	-0.163	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.031	-0.007	33.732	-0.085	-0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:CYM)