FMO DATABASE

FMODB ID: 821LY

Calculation Name: 2WUX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUX

Chain ID: A

ChEMBL ID:

UniProt ID: P04871

Base Structure: X-ray

Registration Date: 2023-06-21

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2448552.243417
FMO2-HF: Nuclear repulsion	2361121.963152
FMO2-HF: Total energy	-87430.280265
FMO2-MP2: Total energy	-87687.359765

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.
-65.826	-59.33	6.189	-6.197	-6.489	0.059

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 : -0.833 / q_NPA : -0.920

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	SER	0	-0.072	-0.040	1.998	-34.719	-30.054	5.669	-5.305	-5.030	0.063
4	A	6	TYR	0	0.021	0.006	2.915	6.996	8.723	0.521	-0.888	-1.360	-0.004
5	A	7	ARG	1	0.960	0.968	4.790	-48.129	-48.025	-0.001	-0.004	-0.099	0.000
6	A	8	PRO	0	-0.033	0.004	7.350	-2.741	-2.741	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.031	0.021	9.918	0.790	0.790	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.010	0.009	9.421	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.041	-0.023	12.495	-0.804	-0.804	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.867	0.919	13.308	-16.721	-16.721	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.017	-0.002	17.085	-0.278	-0.278	0.000	0.000	0.000	0.000
12	A	14	TYR	0	0.009	0.008	18.509	0.436	0.436	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.005	-0.002	23.060	-0.195	-0.195	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.036	-0.019	24.399	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.913	-0.950	29.350	8.091	8.091	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.027	0.012	31.682	0.102	0.102	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.965	1.002	30.817	-8.626	-8.626	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.055	0.018	26.689	0.195	0.195	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.011	0.000	24.283	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.973	0.992	18.618	-13.801	-13.801	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.022	-0.036	15.560	-0.886	-0.886	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.048	0.009	19.563	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.753	-0.874	15.037	16.992	16.992	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.069	-0.037	16.645	0.153	0.153	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.014	0.003	18.191	-0.280	-0.280	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.011	-0.010	20.844	-0.389	-0.389	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.911	0.965	14.329	-19.377	-19.377	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.003	-0.005	19.884	0.467	0.467	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.036	-0.002	22.430	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	49	PRO	0	0.012	-0.001	15.754	-0.253	-0.253	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.018	-0.007	18.224	-0.382	-0.382	0.000	0.000	0.000	0.000
32	A	51	ASP	-1	-0.837	-0.930	13.509	18.149	18.149	0.000	0.000	0.000	0.000
33	A	52	ASN	0	-0.079	-0.013	16.145	0.580	0.580	0.000	0.000	0.000	0.000
34	A	53	TYR	0	-0.019	0.002	18.088	-0.546	-0.546	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.019	-0.002	19.976	0.408	0.408	0.000	0.000	0.000	0.000
36	A	55	VAL	0	-0.008	0.003	22.844	-0.404	-0.404	0.000	0.000	0.000	0.000
37	A	56	ALA	0	-0.017	-0.011	25.455	0.225	0.225	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.935	-0.982	26.382	10.589	10.589	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.870	-0.941	29.209	8.190	8.190	0.000	0.000	0.000	0.000
40	A	59	PRO	0	0.034	0.011	32.773	0.069	0.069	0.000	0.000	0.000	0.000
41	A	60	PHE	0	-0.042	-0.029	34.619	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.036	-0.008	32.593	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	62	GLY	0	0.029	0.042	30.645	0.211	0.211	0.000	0.000	0.000	0.000
44	A	63	PRO	0	-0.031	-0.025	28.990	-0.249	-0.249	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.015	0.010	31.799	-0.162	-0.162	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.853	0.901	35.274	-7.194	-7.194	0.000	0.000	0.000	0.000
47	A	66	ASN	0	-0.002	-0.010	37.757	0.034	0.034	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.038	-0.038	40.639	0.076	0.076	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.888	0.954	44.341	-6.411	-6.411	0.000	0.000	0.000	0.000
50	A	69	LEU	0	0.024	0.034	46.657	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.022	-0.028	50.079	0.029	0.029	0.000	0.000	0.000	0.000
52	A	71	LEU	0	-0.022	-0.009	52.268	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	72	PHE	0	-0.016	-0.004	54.927	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.867	0.916	54.675	-5.495	-5.495	0.000	0.000	0.000	0.000
55	A	74	GLH	0	-0.019	-0.042	57.958	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	75	ILE	0	0.024	0.026	58.789	0.089	0.089	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.819	0.923	59.156	-5.137	-5.137	0.000	0.000	0.000	0.000
58	A	77	ASN	0	0.068	0.050	60.742	0.016	0.016	0.000	0.000	0.000	0.000
59	A	78	VAL	0	-0.016	-0.007	57.604	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.912	0.950	60.913	-4.799	-4.799	0.000	0.000	0.000	0.000
61	A	80	PRO	0	0.081	0.053	59.567	0.066	0.066	0.000	0.000	0.000	0.000
62	A	81	ASP	-1	-0.814	-0.898	57.479	5.314	5.314	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.113	-0.053	58.658	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	83	MET	0	-0.018	-0.002	51.737	0.090	0.090	0.000	0.000	0.000	0.000
65	A	84	LYS	1	0.838	0.917	57.240	-5.008	-5.008	0.000	0.000	0.000	0.000
66	A	85	LEU	0	-0.022	0.006	56.657	0.119	0.119	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.004	0.006	53.927	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	87	VAL	0	0.021	0.020	54.106	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.054	0.026	56.996	0.048	0.048	0.000	0.000	0.000	0.000
70	A	89	TRP	0	-0.029	-0.001	52.760	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	90	LYS	1	1.019	0.986	58.432	-4.760	-4.760	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.066	0.013	56.552	0.048	0.048	0.000	0.000	0.000	0.000
73	A	92	LYS	1	1.014	1.001	56.954	-4.808	-4.808	0.000	0.000	0.000	0.000
74	A	93	GLU	-1	-0.843	-0.899	58.874	5.009	5.009	0.000	0.000	0.000	0.000
75	A	94	PHE	0	-0.002	0.010	49.957	0.007	0.007	0.000	0.000	0.000	0.000
76	A	95	TYR	0	0.036	0.006	50.928	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.831	0.901	55.159	-5.045	-5.045	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.891	-0.955	55.460	5.371	5.371	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.010	-0.014	50.151	0.078	0.078	0.000	0.000	0.000	0.000
80	A	99	TRP	0	-0.016	-0.006	52.458	0.025	0.025	0.000	0.000	0.000	0.000
81	A	100	THR	0	-0.018	-0.028	53.773	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.919	0.973	53.560	-5.523	-5.523	0.000	0.000	0.000	0.000
83	A	102	PHE	0	0.013	0.004	46.128	0.039	0.039	0.000	0.000	0.000	0.000
84	A	103	MET	0	-0.034	-0.013	50.315	0.091	0.091	0.000	0.000	0.000	0.000
85	A	104	GLU	-1	-1.002	-0.998	53.159	5.317	5.317	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.901	-0.934	49.538	6.149	6.149	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.015	-0.017	48.758	0.090	0.090	0.000	0.000	0.000	0.000
88	A	107	PHE	0	-0.079	-0.009	50.356	0.049	0.049	0.000	0.000	0.000	0.000
89	A	108	PRO	0	-0.021	-0.021	51.556	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	109	ILE	0	0.018	-0.004	46.412	0.087	0.087	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.041	-0.023	45.863	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	111	ASN	0	-0.043	-0.034	42.364	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.876	-0.923	41.074	6.957	6.957	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.021	-0.030	40.299	0.204	0.204	0.000	0.000	0.000	0.000
95	A	114	GLU	-1	-0.855	-0.920	36.549	8.039	8.039	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.031	-0.022	39.634	0.082	0.082	0.000	0.000	0.000	0.000
97	A	116	MET	0	-0.066	-0.020	33.767	0.027	0.027	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.749	-0.852	38.201	7.526	7.526	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.035	-0.020	40.213	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	119	PHE	0	0.006	-0.001	37.668	0.023	0.023	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.004	0.014	43.732	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.017	-0.020	44.265	0.110	0.110	0.000	0.000	0.000	0.000
103	A	122	VAL	0	-0.009	-0.006	46.839	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	123	ASN	0	-0.014	-0.017	47.918	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	124	MET	0	-0.028	-0.001	48.629	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	125	ARG	1	0.899	0.954	51.272	-5.761	-5.761	0.000	0.000	0.000	0.000
107	A	126	PRO	0	0.064	0.040	53.625	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	127	THR	0	-0.062	-0.070	56.842	0.032	0.032	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.921	0.963	59.894	-4.962	-4.962	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.027	0.021	58.348	0.094	0.094	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.039	-0.050	58.005	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.949	1.006	57.116	-5.159	-5.159	0.000	0.000	0.000	0.000
113	A	132	CYS	0	-0.034	-0.031	53.824	0.119	0.119	0.000	0.000	0.000	0.000
114	A	133	TYR	0	0.006	0.014	53.187	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.906	0.961	44.355	-6.736	-6.736	0.000	0.000	0.000	0.000
116	A	135	PHE	0	0.009	-0.001	49.313	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	136	LEU	0	-0.008	0.002	48.774	0.147	0.147	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.001	-0.024	47.907	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	138	GLN	0	0.067	0.041	46.830	0.134	0.134	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.045	0.044	44.664	-0.169	-0.169	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.006	-0.003	49.582	0.017	0.017	0.000	0.000	0.000	0.000
122	A	141	LEU	0	-0.026	-0.003	45.021	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.902	0.953	49.521	-5.642	-5.642	0.000	0.000	0.000	0.000
124	A	143	CYS	0	0.056	0.021	51.799	0.095	0.095	0.000	0.000	0.000	0.000
125	A	144	ASP	-1	-0.798	-0.889	53.243	5.353	5.353	0.000	0.000	0.000	0.000
126	A	145	PRO	0	-0.191	-0.123	57.045	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	146	ASP	-1	-0.920	-0.937	59.252	4.875	4.875	0.000	0.000	0.000	0.000
128	A	147	TYR	0	0.036	0.004	57.164	0.056	0.056	0.000	0.000	0.000	0.000
129	A	148	VAL	0	-0.048	-0.011	60.654	0.038	0.038	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.023	0.001	58.282	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	150	HIS	0	0.049	0.027	59.987	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.784	-0.900	60.488	5.018	5.018	0.000	0.000	0.000	0.000
133	A	152	VAL	0	-0.076	-0.040	60.915	0.059	0.059	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.006	0.010	55.052	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.882	0.916	58.722	-5.110	-5.110	0.000	0.000	0.000	0.000
136	A	155	ILE	0	-0.011	0.003	52.923	0.072	0.072	0.000	0.000	0.000	0.000
137	A	156	VAL	0	-0.009	-0.011	52.436	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.951	-0.962	48.123	6.377	6.377	0.000	0.000	0.000	0.000
139	A	158	PRO	0	-0.039	-0.002	48.302	0.063	0.063	0.000	0.000	0.000	0.000
140	A	159	SER	0	0.008	-0.002	43.828	0.169	0.169	0.000	0.000	0.000	0.000
141	A	160	TRP	0	0.017	-0.008	44.222	-0.114	-0.114	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.014	0.003	43.840	0.175	0.175	0.000	0.000	0.000	0.000
143	A	162	GLY	0	-0.010	-0.012	42.267	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.033	0.002	42.808	-0.091	-0.091	0.000	0.000	0.000	0.000
145	A	164	ASN	0	0.002	0.009	41.493	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	165	ASN	0	-0.012	-0.007	44.175	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.802	-0.892	44.234	6.657	6.657	0.000	0.000	0.000	0.000
148	A	167	TYR	0	-0.058	-0.036	44.247	0.174	0.174	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.846	0.905	39.344	-7.469	-7.469	0.000	0.000	0.000	0.000
150	A	169	ILE	0	0.011	0.005	42.161	0.125	0.125	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.080	-0.054	39.751	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.008	-0.026	41.902	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.036	0.041	40.458	-0.132	-0.132	0.000	0.000	0.000	0.000
154	A	173	LYS	1	0.959	0.987	40.012	-7.196	-7.196	0.000	0.000	0.000	0.000
155	A	187	TYR	0	0.064	0.023	47.924	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.020	-0.015	49.996	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.053	0.021	53.430	0.054	0.054	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.002	-0.004	56.713	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	191	PHE	0	0.036	0.014	56.346	0.037	0.037	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.937	-0.972	58.032	4.904	4.904	0.000	0.000	0.000	0.000
161	A	193	GLN	0	0.063	0.028	56.349	0.113	0.113	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.039	-0.013	50.412	0.072	0.072	0.000	0.000	0.000	0.000
163	A	195	ILE	0	-0.033	-0.031	54.216	0.076	0.076	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.846	-0.910	56.542	5.137	5.137	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.793	0.906	51.580	-5.718	-5.718	0.000	0.000	0.000	0.000
166	A	198	VAL	0	0.023	-0.015	51.462	0.111	0.111	0.000	0.000	0.000	0.000
167	A	199	ILE	0	0.001	0.008	48.313	0.105	0.105	0.000	0.000	0.000	0.000
168	A	200	TRP	0	-0.083	-0.027	49.260	0.123	0.123	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.901	-0.951	49.349	5.959	5.959	0.000	0.000	0.000	0.000
170	A	202	ASN	0	-0.046	-0.009	45.113	0.110	0.110	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.042	-0.024	44.934	0.140	0.140	0.000	0.000	0.000	0.000
172	A	204	TYR	0	0.016	0.021	44.453	-0.198	-0.198	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.923	0.977	48.746	-5.442	-5.442	0.000	0.000	0.000	0.000
174	A	206	PRO	0	-0.020	0.007	49.092	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	207	ILE	0	-0.040	-0.011	51.107	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.039	-0.001	50.211	0.115	0.115	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.041	-0.033	52.349	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.019	-0.004	50.727	0.137	0.137	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.033	0.004	53.211	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.035	-0.004	53.317	0.093	0.093	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.808	-0.904	51.392	5.978	5.978	0.000	0.000	0.000	0.000
182	A	214	SER	0	-0.019	-0.018	54.039	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.012	-0.009	57.145	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.934	-0.973	60.269	4.960	4.960	0.000	0.000	0.000	0.000
185	A	217	GLU	-1	-0.972	-1.001	61.133	4.778	4.778	0.000	0.000	0.000	0.000
186	A	218	GLU	-1	-0.786	-0.888	57.942	5.287	5.287	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.921	-0.931	60.606	4.884	4.884	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.037	-0.018	55.653	0.080	0.080	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.006	-0.010	56.873	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.016	-0.025	53.788	0.112	0.112	0.000	0.000	0.000	0.000
191	A	223	GLU	-1	-0.865	-0.936	51.041	5.859	5.859	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.011	0.014	51.572	0.128	0.128	0.000	0.000	0.000	0.000
193	A	225	SER	0	-0.008	-0.013	48.462	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	226	LEU	0	0.013	0.021	47.512	0.050	0.050	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.029	-0.009	41.818	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.037	0.013	43.140	0.074	0.074	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.821	0.915	35.491	-8.190	-8.190	0.000	0.000	0.000	0.000
198	A	230	VAL	0	0.003	0.001	39.486	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.866	0.927	32.748	-8.524	-8.524	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.818	-0.886	37.197	7.099	7.099	0.000	0.000	0.000	0.000
201	A	233	PHE	0	-0.036	-0.025	33.883	0.285	0.285	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.020	0.014	38.258	-0.168	-0.168	0.000	0.000	0.000	0.000
203	A	235	PRO	0	-0.002	0.003	38.674	0.200	0.200	0.000	0.000	0.000	0.000
204	A	236	ASP	-1	-0.949	-0.966	37.433	7.854	7.854	0.000	0.000	0.000	0.000
205	A	237	ALA	0	-0.024	-0.024	39.531	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	238	PRO	0	-0.022	0.010	43.275	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	239	LEU	0	0.027	0.014	46.023	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	240	PHE	0	-0.032	-0.024	48.616	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	241	THR	0	-0.012	-0.009	52.238	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.027	0.015	55.929	0.028	0.028	0.000	0.000	0.000	0.000
211	A	243	PRO	0	-0.012	-0.025	57.734	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.043	0.014	52.806	0.017	0.017	0.000	0.000	0.000	0.000
213	A	245	TYR	0	0.001	0.004	48.104	-0.043	-0.043	0.000	0.000	0.000	0.000

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