FMO DATABASE

FMODB ID: Z66GN

Calculation Name: 4WE2-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4WE2

Chain ID: A

ChEMBL ID:
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UniProt ID: P02970

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3079941.01857
FMO2-HF: Nuclear repulsion	2984575.953384
FMO2-HF: Total energy	-95365.065186
FMO2-MP2: Total energy	-95647.415546

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:22:ARG)

Summations of interaction energy for fragment #1(A:22:ARG)

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.
-153.578	-152.57	18.004	-10.346	-8.666	-0.111

Interaction energy analysis for fragmet #1(A:22:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.896

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	24	LYS	1	0.986	1.013	3.859	33.158	34.606	-0.005	-0.555	-0.888	0.002
4	A	25	TRP	0	0.008	0.006	5.445	1.047	1.047	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.929	-0.976	8.973	-31.882	-31.882	0.000	0.000	0.000	0.000
6	A	27	TRP	0	0.009	0.001	11.090	1.865	1.865	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.933	0.978	14.799	14.863	14.863	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.022	0.003	17.866	0.299	0.299	0.000	0.000	0.000	0.000
9	A	30	GLY	0	-0.055	-0.024	21.359	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	31	THR	0	0.019	-0.015	24.073	0.033	0.033	0.000	0.000	0.000	0.000
11	A	32	GLY	0	-0.044	-0.017	26.612	0.276	0.276	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.013	-0.009	28.833	0.297	0.297	0.000	0.000	0.000	0.000
13	A	34	ASN	0	0.031	0.022	31.814	0.110	0.110	0.000	0.000	0.000	0.000
14	A	35	GLY	0	0.030	0.021	33.719	0.173	0.173	0.000	0.000	0.000	0.000
15	A	36	PHE	0	-0.041	-0.012	34.585	0.131	0.131	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.020	0.021	38.526	0.065	0.065	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.046	-0.026	42.005	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.001	0.005	45.227	0.056	0.056	0.000	0.000	0.000	0.000
19	A	40	LEU	0	0.013	-0.006	48.870	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.044	-0.035	51.044	0.033	0.033	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.800	-0.886	47.420	-6.687	-6.687	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.062	-0.015	47.174	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.020	-0.014	49.586	0.158	0.158	0.000	0.000	0.000	0.000
24	A	45	ASN	0	-0.012	-0.020	50.725	0.057	0.057	0.000	0.000	0.000	0.000
25	A	46	GLY	0	0.025	0.021	53.564	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.052	0.028	52.435	0.021	0.021	0.000	0.000	0.000	0.000
27	A	48	THR	0	-0.010	-0.005	49.831	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.939	0.978	45.702	6.738	6.738	0.000	0.000	0.000	0.000
29	A	50	LEU	0	0.050	0.032	42.717	0.116	0.116	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.007	-0.007	42.913	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	52	ILE	0	-0.007	0.003	38.747	0.104	0.104	0.000	0.000	0.000	0.000
32	A	53	THR	0	0.002	0.004	39.819	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.003	0.002	33.373	0.038	0.038	0.000	0.000	0.000	0.000
34	A	55	THR	0	0.005	0.017	36.075	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	56	GLY	0	-0.005	-0.015	32.320	-0.196	-0.196	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.014	0.000	28.435	0.359	0.359	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.934	0.975	27.876	9.474	9.474	0.000	0.000	0.000	0.000
38	A	59	PRO	0	0.020	0.019	23.327	0.142	0.142	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.011	-0.005	25.093	0.256	0.256	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.003	0.002	18.973	-0.171	-0.171	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.067	-0.027	18.251	0.183	0.183	0.000	0.000	0.000	0.000
42	A	63	GLY	0	0.064	0.025	15.032	-0.337	-0.337	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.909	0.977	11.185	23.699	23.699	0.000	0.000	0.000	0.000
44	A	65	THR	0	0.045	0.032	9.019	0.186	0.186	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.888	0.940	4.698	44.880	45.047	-0.001	-0.004	-0.162	0.000
46	A	67	GLU	-1	-0.932	-0.945	1.741	-129.431	-130.038	18.010	-9.787	-7.616	-0.113
47	A	68	ALA	0	0.006	0.001	5.908	2.472	2.472	0.000	0.000	0.000	0.000
48	A	69	PHE	0	-0.045	-0.028	6.599	-4.351	-4.351	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.086	0.044	8.717	2.570	2.570	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.074	-0.044	9.652	-2.517	-2.517	0.000	0.000	0.000	0.000
51	A	72	PRO	0	0.028	0.012	11.534	1.019	1.019	0.000	0.000	0.000	0.000
52	A	73	VAL	0	0.017	0.011	14.309	1.270	1.270	0.000	0.000	0.000	0.000
53	A	74	SER	0	0.016	-0.003	14.736	-1.187	-1.187	0.000	0.000	0.000	0.000
54	A	75	GLY	0	-0.019	-0.029	14.942	1.079	1.079	0.000	0.000	0.000	0.000
55	A	76	GLY	0	-0.033	-0.001	13.274	-0.939	-0.939	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.044	-0.022	7.342	-1.591	-1.591	0.000	0.000	0.000	0.000
57	A	78	ASP	-1	-0.831	-0.924	6.654	-30.879	-30.879	0.000	0.000	0.000	0.000
58	A	79	GLY	0	-0.021	-0.018	9.159	-1.888	-1.888	0.000	0.000	0.000	0.000
59	A	80	ILE	0	0.019	-0.001	10.933	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	81	PRO	0	-0.010	0.005	12.943	0.956	0.956	0.000	0.000	0.000	0.000
61	A	82	GLN	0	-0.055	-0.026	15.230	1.344	1.344	0.000	0.000	0.000	0.000
62	A	83	ILE	0	-0.013	-0.008	18.479	-0.446	-0.446	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.011	-0.005	20.798	0.618	0.618	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.011	0.008	23.606	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.013	-0.013	26.376	0.339	0.339	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.757	-0.888	28.735	-9.087	-9.087	0.000	0.000	0.000	0.000
67	A	88	TYR	0	-0.041	-0.049	31.085	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.918	-0.945	32.947	-7.952	-7.952	0.000	0.000	0.000	0.000
69	A	90	GLY	0	-0.038	-0.007	30.216	0.050	0.050	0.000	0.000	0.000	0.000
70	A	91	ALA	0	-0.023	-0.002	30.622	-0.130	-0.130	0.000	0.000	0.000	0.000
71	A	92	SER	0	-0.050	-0.029	29.294	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.025	0.010	29.809	0.335	0.335	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.875	0.929	29.581	9.448	9.448	0.000	0.000	0.000	0.000
74	A	95	LEU	0	0.031	0.027	26.746	0.278	0.278	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.914	0.959	30.301	8.559	8.559	0.000	0.000	0.000	0.000
76	A	97	ASN	0	0.062	0.031	32.122	-0.356	-0.356	0.000	0.000	0.000	0.000
77	A	98	THR	0	-0.005	-0.012	34.176	0.196	0.196	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.901	-0.940	36.885	-7.905	-7.905	0.000	0.000	0.000	0.000
79	A	100	GLY	0	-0.033	-0.022	40.015	0.046	0.046	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.907	-0.948	37.407	-8.089	-8.089	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.026	-0.031	36.478	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	103	ASN	0	-0.027	-0.011	33.255	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	104	LYS	1	0.960	0.999	33.016	8.225	8.225	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.007	0.002	29.661	-0.221	-0.221	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.026	-0.013	30.330	-0.233	-0.233	0.000	0.000	0.000	0.000
86	A	107	ALA	0	0.028	0.008	30.558	0.084	0.084	0.000	0.000	0.000	0.000
87	A	108	TYR	0	-0.008	0.004	32.657	0.171	0.171	0.000	0.000	0.000	0.000
88	A	109	PHE	0	0.012	0.005	29.999	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	110	VAL	0	-0.008	-0.011	33.630	0.153	0.153	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.030	0.003	31.916	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	112	PRO	0	-0.021	-0.011	35.377	0.210	0.210	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.014	0.014	36.706	-0.254	-0.254	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.955	0.992	34.873	8.736	8.736	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.051	0.009	40.064	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	116	ALA	0	-0.015	-0.008	40.422	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.912	-0.964	41.039	-6.894	-6.894	0.000	0.000	0.000	0.000
97	A	118	GLY	0	-0.060	-0.018	39.915	0.001	0.001	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.025	0.002	40.874	0.022	0.022	0.000	0.000	0.000	0.000
99	A	120	LYS	1	0.968	0.981	40.858	7.369	7.369	0.000	0.000	0.000	0.000
100	A	121	VAL	0	-0.008	-0.013	42.649	0.182	0.182	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.034	0.011	42.962	0.159	0.159	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.087	-0.037	40.248	-0.234	-0.234	0.000	0.000	0.000	0.000
103	A	124	VAL	0	0.058	0.020	37.084	0.149	0.149	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.946	0.991	37.499	7.784	7.784	0.000	0.000	0.000	0.000
105	A	126	VAL	0	0.024	0.006	32.220	0.129	0.129	0.000	0.000	0.000	0.000
106	A	127	ASN	0	-0.067	-0.041	34.297	-0.169	-0.169	0.000	0.000	0.000	0.000
107	A	128	ALA	0	0.005	0.003	29.507	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.014	-0.021	29.378	0.328	0.328	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.001	0.005	25.309	-0.306	-0.306	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.006	-0.010	23.891	0.420	0.420	0.000	0.000	0.000	0.000
111	A	132	GLY	0	0.044	0.026	20.543	-0.517	-0.517	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.057	-0.028	18.189	0.712	0.712	0.000	0.000	0.000	0.000
113	A	134	PHE	0	0.038	0.003	16.449	-1.152	-1.152	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.040	0.034	16.102	1.269	1.269	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.884	0.951	15.530	13.930	13.930	0.000	0.000	0.000	0.000
116	A	137	GLY	0	0.057	0.013	15.708	1.209	1.209	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.068	0.049	15.505	-1.278	-1.278	0.000	0.000	0.000	0.000
118	A	139	VAL	0	0.034	0.012	15.260	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	140	THR	0	-0.047	-0.019	17.654	0.283	0.283	0.000	0.000	0.000	0.000
120	A	141	SER	0	0.012	0.012	21.202	0.444	0.444	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.054	0.033	20.587	-0.748	-0.748	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.901	-0.935	21.304	-13.229	-13.229	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.026	-0.008	19.083	-0.333	-0.333	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.926	-0.965	19.723	-12.612	-12.612	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.025	-0.004	19.133	-1.032	-1.032	0.000	0.000	0.000	0.000
126	A	147	PHE	0	0.029	0.013	20.871	0.922	0.922	0.000	0.000	0.000	0.000
127	A	148	SER	0	-0.060	-0.053	21.945	-0.760	-0.760	0.000	0.000	0.000	0.000
128	A	149	LEU	0	-0.021	-0.013	18.811	0.230	0.230	0.000	0.000	0.000	0.000
129	A	150	PHE	0	-0.049	-0.010	23.448	0.355	0.355	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.005	-0.018	22.002	-0.500	-0.500	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.806	-0.886	23.888	-11.222	-11.222	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.005	-0.002	24.254	0.460	0.460	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.032	-0.025	21.415	-0.466	-0.466	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.942	0.975	19.336	12.028	12.028	0.000	0.000	0.000	0.000
135	A	156	ALA	0	0.014	0.030	19.619	-0.242	-0.242	0.000	0.000	0.000	0.000
136	A	157	ILE	0	-0.001	-0.007	14.690	0.055	0.055	0.000	0.000	0.000	0.000
137	A	158	PHE	0	0.014	-0.008	15.174	0.540	0.540	0.000	0.000	0.000	0.000
138	A	159	TYR	0	-0.005	0.014	19.106	0.969	0.969	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.030	0.006	21.744	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.025	-0.007	22.684	0.408	0.408	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.020	0.007	21.373	0.027	0.027	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.017	-0.018	25.178	0.481	0.481	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.022	0.003	27.132	-0.280	-0.280	0.000	0.000	0.000	0.000
144	A	165	THR	0	-0.030	-0.015	28.990	0.148	0.148	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.035	0.021	29.567	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.032	-0.021	30.779	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	168	GLY	0	0.063	0.035	33.257	0.210	0.210	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.016	0.024	31.637	0.172	0.172	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.013	-0.006	27.545	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.026	-0.017	27.033	0.306	0.306	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.032	0.031	28.759	-0.283	-0.283	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.071	0.044	28.069	0.188	0.188	0.000	0.000	0.000	0.000
153	A	174	GLY	0	0.053	0.035	23.784	-0.221	-0.221	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.082	-0.073	23.383	-0.389	-0.389	0.000	0.000	0.000	0.000
155	A	176	ALA	0	0.015	0.017	25.114	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.035	-0.022	23.474	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.026	-0.003	20.454	-0.289	-0.289	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.017	0.005	21.732	-0.232	-0.232	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.825	0.918	24.476	11.273	11.273	0.000	0.000	0.000	0.000
160	A	181	THR	0	-0.001	-0.026	19.388	0.127	0.127	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.969	-0.977	20.311	-14.069	-14.069	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.002	0.017	21.268	0.176	0.176	0.000	0.000	0.000	0.000
163	A	184	PHE	0	-0.111	-0.066	23.433	0.380	0.380	0.000	0.000	0.000	0.000
164	A	185	GLY	0	0.035	0.022	20.586	0.034	0.034	0.000	0.000	0.000	0.000
165	A	186	SER	0	-0.103	-0.072	16.639	-1.375	-1.375	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.008	0.003	12.047	0.209	0.209	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.065	0.050	16.132	1.050	1.050	0.000	0.000	0.000	0.000
168	A	189	ARG	1	0.953	0.959	16.871	12.621	12.621	0.000	0.000	0.000	0.000
169	A	190	ASN	0	-0.004	-0.006	17.369	-0.348	-0.348	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.832	-0.914	13.360	-20.323	-20.323	0.000	0.000	0.000	0.000
171	A	192	ILE	0	-0.015	-0.008	12.568	-1.769	-1.769	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.026	-0.011	13.103	-1.195	-1.195	0.000	0.000	0.000	0.000
173	A	194	GLY	0	0.032	0.011	12.594	-0.620	-0.620	0.000	0.000	0.000	0.000
174	A	195	GLN	0	-0.088	-0.043	8.569	-1.922	-1.922	0.000	0.000	0.000	0.000
175	A	196	ILE	0	0.031	0.017	8.978	-2.463	-2.463	0.000	0.000	0.000	0.000
176	A	197	GLN	0	-0.033	-0.015	11.482	-0.977	-0.977	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.881	0.942	6.332	32.281	32.281	0.000	0.000	0.000	0.000
178	A	199	VAL	0	-0.075	-0.015	6.994	-1.911	-1.911	0.000	0.000	0.000	0.000
179	A	200	ASN	0	0.012	0.008	9.279	0.917	0.917	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.017	-0.004	13.145	0.948	0.948	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.073	-0.049	14.555	0.082	0.082	0.000	0.000	0.000	0.000
182	A	203	ILE	0	-0.023	0.018	15.946	0.951	0.951	0.000	0.000	0.000	0.000
183	A	204	THR	0	-0.025	-0.028	17.165	-0.430	-0.430	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.032	-0.003	19.755	0.472	0.472	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.011	-0.005	16.979	-0.361	-0.361	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.054	0.032	21.094	0.522	0.522	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.853	-0.919	23.935	-12.408	-12.408	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.020	0.023	24.696	0.527	0.527	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.002	0.000	27.005	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	211	GLY	0	-0.007	0.000	29.897	0.027	0.027	0.000	0.000	0.000	0.000
191	A	212	SER	0	-0.034	-0.023	27.024	-0.177	-0.177	0.000	0.000	0.000	0.000
192	A	213	TYR	0	-0.049	-0.040	23.919	0.371	0.371	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.860	0.913	22.596	11.491	11.491	0.000	0.000	0.000	0.000
194	A	215	GLU	-1	-0.765	-0.876	16.720	-17.024	-17.024	0.000	0.000	0.000	0.000
195	A	216	ASP	-1	-0.862	-0.939	17.152	-15.914	-15.914	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.081	-0.030	11.083	-0.439	-0.439	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.904	-0.924	13.402	-17.409	-17.409	0.000	0.000	0.000	0.000
198	A	219	TYR	0	-0.054	-0.056	14.916	1.144	1.144	0.000	0.000	0.000	0.000
199	A	220	THR	0	-0.029	-0.025	14.849	-1.040	-1.040	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.869	-0.916	16.883	-16.804	-16.804	0.000	0.000	0.000	0.000
201	A	222	GLY	0	-0.009	-0.005	14.498	0.313	0.313	0.000	0.000	0.000	0.000
202	A	223	THR	0	-0.067	-0.044	14.316	-0.992	-0.992	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.075	-0.015	9.981	-1.326	-1.326	0.000	0.000	0.000	0.000
204	A	225	VAL	0	0.013	-0.007	11.683	1.722	1.722	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.026	-0.018	11.103	-2.304	-2.304	0.000	0.000	0.000	0.000
206	A	227	ALA	0	0.016	-0.009	12.296	2.308	2.308	0.000	0.000	0.000	0.000
207	A	228	ALA	0	-0.008	-0.004	13.816	-1.418	-1.418	0.000	0.000	0.000	0.000
208	A	229	TYR	0	-0.026	-0.026	16.396	1.081	1.081	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.006	-0.011	18.819	-0.421	-0.421	0.000	0.000	0.000	0.000
210	A	231	LEU	0	0.010	0.029	21.749	0.548	0.548	0.000	0.000	0.000	0.000
211	A	232	GLY	0	0.051	0.004	24.732	-0.295	-0.295	0.000	0.000	0.000	0.000
212	A	233	ILE	0	0.008	0.013	27.283	0.262	0.262	0.000	0.000	0.000	0.000
213	A	234	ALA	0	0.002	0.002	30.925	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	235	ASN	0	0.047	0.004	31.937	0.310	0.310	0.000	0.000	0.000	0.000
215	A	236	GLY	0	-0.046	-0.031	34.552	0.065	0.065	0.000	0.000	0.000	0.000
216	A	237	GLN	0	0.031	0.041	32.722	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	238	THR	0	0.004	-0.005	36.836	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	239	ILE	0	-0.001	0.003	34.646	-0.222	-0.222	0.000	0.000	0.000	0.000
219	A	240	GLU	-1	-0.936	-0.973	38.227	-7.346	-7.346	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.013	0.010	40.948	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	242	THR	0	-0.029	-0.018	42.324	0.223	0.223	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.027	-0.002	43.825	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	244	ASN	0	-0.059	-0.041	46.212	0.023	0.023	0.000	0.000	0.000	0.000
224	A	245	GLN	0	0.009	0.008	48.856	0.184	0.184	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.002	0.004	50.444	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	247	VAL	0	-0.023	-0.009	47.679	0.019	0.019	0.000	0.000	0.000	0.000
227	A	248	THR	0	-0.011	-0.015	50.887	0.035	0.035	0.000	0.000	0.000	0.000
228	A	249	THR	0	0.023	0.012	50.330	0.108	0.108	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.025	-0.016	47.934	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	251	THR	0	-0.009	0.009	44.764	0.047	0.047	0.000	0.000	0.000	0.000
231	A	252	GLN	0	0.041	0.029	39.334	0.057	0.057	0.000	0.000	0.000	0.000
232	A	253	TRP	0	-0.015	-0.009	37.267	0.057	0.057	0.000	0.000	0.000	0.000
233	A	254	SER	0	-0.033	-0.029	34.591	-0.149	-0.149	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.019	-0.013	35.024	0.235	0.235	0.000	0.000	0.000	0.000
235	A	256	PRO	0	-0.009	0.006	30.632	-0.204	-0.204	0.000	0.000	0.000	0.000
236	A	257	LEU	0	-0.002	0.007	26.977	0.143	0.143	0.000	0.000	0.000	0.000
237	A	258	ASN	0	-0.037	-0.007	25.631	-0.597	-0.597	0.000	0.000	0.000	0.000
238	A	259	VAL	0	-0.007	-0.017	20.249	0.128	0.128	0.000	0.000	0.000	0.000
239	A	260	ALA	0	0.045	0.023	19.975	-0.239	-0.239	0.000	0.000	0.000	0.000
240	A	261	ILE	0	-0.063	-0.027	14.861	0.263	0.263	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.012	0.011	15.482	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	263	TYR	0	0.018	-0.003	11.806	-0.857	-0.857	0.000	0.000	0.000	0.000
243	A	264	TYR	0	-0.022	-0.008	14.777	1.239	1.239	0.000	0.000	0.000	0.000
244	A	265	ASP	-1	-0.941	-0.972	15.159	-15.460	-15.460	0.000	0.000	0.000	0.000
245	A	266	ASN	0	0.009	0.015	11.052	-0.889	-0.889	0.000	0.000	0.000	0.000
246	A	267	LYS	1	0.988	0.973	14.251	13.728	13.728	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.053	-0.041	11.275	-0.049	-0.049	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.007	0.018	12.685	-0.121	-0.121	0.000	0.000	0.000	0.000
249	A	270	THR	0	0.012	0.014	6.523	0.039	0.039	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.076	0.031	9.254	-0.239	-0.239	0.000	0.000	0.000	0.000
251	A	272	ASP	-1	-0.897	-0.938	9.778	-16.970	-16.970	0.000	0.000	0.000	0.000
252	A	273	PHE	0	-0.046	-0.026	13.636	-0.120	-0.120	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.018	-0.022	15.562	1.226	1.226	0.000	0.000	0.000	0.000
254	A	275	GLY	0	0.002	0.010	19.250	-0.258	-0.258	0.000	0.000	0.000	0.000
255	A	276	SER	0	-0.045	-0.027	21.300	0.395	0.395	0.000	0.000	0.000	0.000
256	A	277	VAL	0	-0.002	0.001	24.835	-0.259	-0.259	0.000	0.000	0.000	0.000
257	A	278	ASP	-1	-0.853	-0.915	26.908	-9.044	-9.044	0.000	0.000	0.000	0.000
258	A	279	ILE	0	-0.001	0.000	30.400	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	280	GLY	0	0.034	-0.007	32.954	0.201	0.201	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.004	0.000	36.349	-0.165	-0.165	0.000	0.000	0.000	0.000
261	A	282	SER	0	-0.058	-0.015	38.898	0.169	0.169	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.010	-0.010	42.426	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.021	-0.024	45.840	0.075	0.075	0.000	0.000	0.000	0.000
264	A	285	ALA	0	0.007	0.007	48.682	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ARG)