FMO DATABASE

FMODB ID: 3JZ9L

Calculation Name: 4MUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MUP

Chain ID: A

ChEMBL ID:

UniProt ID: A9CEQ7

Base Structure: X-ray

Registration Date: 2023-09-22

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4055257.028979
FMO2-HF: Nuclear repulsion	3946275.469009
FMO2-HF: Total energy	-108981.55997
FMO2-MP2: Total energy	-109300.917661

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:6:ARG)

Summations of interaction energy for fragment #1(A:6: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.
-140.547	-123.857	11.236	-9.302	-18.62	-0.072

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.952 / q_NPA : 0.989

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	8	LEU	0	0.009	0.001	3.233	-3.512	-0.264	0.059	-1.377	-1.930	0.006
4	A	9	SER	0	-0.024	-0.010	5.641	3.023	3.023	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.017	-0.006	9.016	-1.107	-1.107	0.000	0.000	0.000	0.000
6	A	11	THR	0	-0.005	0.009	11.629	0.395	0.395	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.084	0.040	14.008	-0.835	-0.835	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.014	0.005	14.225	0.318	0.318	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.063	-0.007	16.724	0.873	0.873	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.038	-0.004	20.406	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	16	ALA	0	0.030	0.012	19.750	-0.547	-0.547	0.000	0.000	0.000	0.000
12	A	17	PHE	0	-0.012	-0.006	15.293	0.405	0.405	0.000	0.000	0.000	0.000
13	A	18	PRO	0	-0.005	0.022	20.149	0.198	0.198	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.987	0.982	21.905	10.458	10.458	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.015	-0.021	22.331	0.402	0.402	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.020	0.007	18.750	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.003	-0.004	17.967	-0.550	-0.550	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.732	-0.814	11.139	-24.168	-24.168	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.044	-0.057	14.850	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.024	-0.004	11.138	1.887	1.887	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.017	0.028	8.671	-1.585	-1.585	0.000	0.000	0.000	0.000
22	A	27	HIS	0	-0.081	-0.047	8.053	1.799	1.799	0.000	0.000	0.000	0.000
23	A	28	MET	0	0.056	0.022	8.228	-2.980	-2.980	0.000	0.000	0.000	0.000
24	A	29	TYR	0	-0.025	-0.015	6.499	0.502	0.502	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.064	0.039	9.741	-1.153	-1.153	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.009	-0.020	11.710	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.006	-0.002	12.995	0.959	0.959	0.000	0.000	0.000	0.000
28	A	33	TYR	0	0.023	0.022	14.087	1.427	1.427	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.004	0.011	13.527	-1.691	-1.691	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.007	-0.004	11.902	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.003	0.000	13.869	1.124	1.124	0.000	0.000	0.000	0.000
32	A	37	PRO	0	-0.008	-0.019	16.484	-0.608	-0.608	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.038	0.024	18.378	0.383	0.383	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.001	0.010	14.730	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.086	-0.048	10.217	0.585	0.585	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.033	0.024	10.801	-0.594	-0.594	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.025	-0.019	7.743	-1.763	-1.763	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.007	-0.004	2.860	-0.939	-0.311	0.240	-0.232	-0.635	0.000
39	A	44	PRO	0	-0.047	-0.028	4.073	-2.199	-2.016	-0.001	-0.017	-0.165	0.000
40	A	45	GLY	0	0.017	0.049	3.476	6.918	7.171	0.001	-0.059	-0.194	0.000
41	A	46	ALA	0	0.001	-0.029	3.218	-5.776	-4.534	0.087	-0.560	-0.769	-0.006
42	A	47	LEU	0	-0.016	-0.011	2.763	-15.000	-13.500	0.339	-0.840	-0.999	-0.010
43	A	48	PRO	0	-0.025	-0.004	2.620	0.688	1.360	2.012	-0.606	-2.078	0.000
44	A	49	GLY	0	0.089	0.044	4.930	3.409	3.464	-0.001	-0.007	-0.047	0.000
45	A	50	PRO	0	0.079	0.013	7.994	-1.710	-1.710	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.877	-0.935	10.018	-23.301	-23.301	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.885	-0.958	5.031	-40.760	-40.760	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.005	-0.044	7.064	0.476	0.476	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.854	0.908	8.447	21.151	21.151	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.870	0.948	6.285	32.046	32.046	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.002	0.001	5.654	0.882	0.882	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.021	-0.007	8.718	1.199	1.199	0.000	0.000	0.000	0.000
53	A	58	GLN	0	-0.008	0.006	12.323	0.621	0.621	0.000	0.000	0.000	0.000
54	A	59	TRP	0	-0.106	-0.059	6.343	0.132	0.132	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.034	-0.040	9.957	1.046	1.046	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.005	0.013	13.339	0.990	0.990	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.071	-0.033	11.849	0.476	0.476	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.802	-0.894	15.875	-14.280	-14.280	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.732	0.845	18.038	13.151	13.151	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.015	-0.008	12.556	-0.647	-0.647	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.002	0.014	15.549	0.816	0.816	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.015	-0.024	12.598	-1.662	-1.662	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.011	-0.005	13.466	1.761	1.761	0.000	0.000	0.000	0.000
64	A	69	GLN	0	0.015	0.008	13.147	-2.398	-2.398	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.017	0.018	11.112	-0.400	-0.400	0.000	0.000	0.000	0.000
66	A	71	ASN	0	0.056	0.009	11.834	1.269	1.269	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.044	-0.007	10.039	1.168	1.168	0.000	0.000	0.000	0.000
68	A	73	HIS	0	0.026	0.006	11.464	0.365	0.365	0.000	0.000	0.000	0.000
69	A	74	GLN	0	-0.035	-0.023	15.078	2.061	2.061	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.767	0.823	17.660	12.382	12.382	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.857	-0.902	18.778	-14.778	-14.778	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.019	0.004	18.200	-1.514	-1.514	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.025	0.016	19.263	-0.232	-0.232	0.000	0.000	0.000	0.000
74	A	79	ASN	0	0.036	-0.003	12.237	-0.436	-0.436	0.000	0.000	0.000	0.000
75	A	80	THR	0	0.007	-0.015	15.411	-1.049	-1.049	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.020	0.011	16.325	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.013	0.008	17.405	0.362	0.362	0.000	0.000	0.000	0.000
78	A	83	CYS	0	-0.063	-0.041	13.238	-0.771	-0.771	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.008	0.001	15.312	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.014	-0.005	17.717	0.411	0.411	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.869	-0.909	15.333	-17.238	-17.238	0.000	0.000	0.000	0.000
82	A	87	MET	0	-0.086	-0.046	13.663	-0.554	-0.554	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.001	0.021	16.777	0.347	0.347	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.935	-0.984	20.504	-12.109	-12.109	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.044	-0.011	18.157	0.158	0.158	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.043	-0.019	16.812	-0.543	-0.543	0.000	0.000	0.000	0.000
87	A	92	HIS	0	0.060	0.037	18.372	0.844	0.844	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.005	0.001	17.992	-1.187	-1.187	0.000	0.000	0.000	0.000
89	A	94	VAL	0	-0.017	0.003	17.928	0.830	0.830	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.003	-0.012	18.030	-1.166	-1.166	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.060	-0.032	18.906	0.187	0.187	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.023	0.015	21.658	0.250	0.250	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.764	-0.866	25.287	-11.600	-11.600	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.001	-0.004	27.772	0.221	0.221	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.107	-0.066	29.054	0.338	0.338	0.000	0.000	0.000	0.000
96	A	101	THR	0	-0.041	-0.013	28.288	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.020	-0.039	30.605	0.288	0.288	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.866	-0.951	32.608	-8.881	-8.881	0.000	0.000	0.000	0.000
99	A	104	LYS	1	1.037	1.018	34.005	8.464	8.464	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.856	-0.902	29.478	-10.306	-10.306	0.000	0.000	0.000	0.000
101	A	106	MET	0	0.011	0.019	28.674	-0.501	-0.501	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.888	-0.932	29.862	-9.814	-9.814	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.791	0.887	29.184	10.037	10.037	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.023	-0.011	24.001	-0.337	-0.337	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.044	0.016	26.009	-0.510	-0.510	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.022	-0.004	27.520	-0.158	-0.158	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.079	-0.033	24.205	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.059	0.033	23.118	-0.651	-0.651	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.080	-0.033	22.651	-0.782	-0.782	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.022	0.015	21.682	0.510	0.510	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.043	-0.006	23.178	0.357	0.357	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.029	0.005	22.245	-0.402	-0.402	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.856	0.911	14.061	19.465	19.465	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.001	0.009	20.479	0.275	0.275	0.000	0.000	0.000	0.000
115	A	120	MET	0	-0.102	-0.028	14.097	-0.489	-0.489	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.791	-0.919	19.165	-12.341	-12.341	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.037	-0.003	16.924	0.263	0.263	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.038	-0.004	16.602	-0.194	-0.194	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.006	-0.001	14.849	-1.203	-1.203	0.000	0.000	0.000	0.000
120	A	125	GLY	0	-0.027	-0.020	15.892	-0.646	-0.646	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.003	0.023	17.528	0.488	0.488	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.030	0.024	19.601	0.684	0.684	0.000	0.000	0.000	0.000
123	A	128	ASN	0	0.056	0.037	22.058	0.054	0.054	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.073	0.012	23.694	0.355	0.355	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.070	-0.025	26.334	0.550	0.550	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.824	-0.886	26.008	-11.362	-11.362	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.013	-0.002	27.092	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.842	-0.900	28.708	-8.946	-8.946	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.040	0.024	30.347	0.109	0.109	0.000	0.000	0.000	0.000
130	A	135	VAL	0	0.019	0.009	25.185	0.063	0.063	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.711	-0.825	28.517	-9.862	-9.862	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.932	-0.951	30.332	-8.633	-8.633	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.829	0.904	30.376	9.750	9.750	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.023	0.006	27.906	0.017	0.017	0.000	0.000	0.000	0.000
135	A	140	HIS	0	0.000	-0.003	29.795	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	141	ALA	0	-0.043	-0.019	32.829	0.154	0.154	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.011	0.005	30.633	0.202	0.202	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.781	-0.857	31.598	-9.810	-9.810	0.000	0.000	0.000	0.000
139	A	144	TRP	0	-0.002	0.007	25.473	-0.541	-0.541	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.073	-0.005	21.469	0.123	0.123	0.000	0.000	0.000	0.000
141	A	146	VAL	0	0.029	-0.007	24.047	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.002	0.000	19.168	0.112	0.112	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.026	0.008	21.301	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	149	GLN	0	-0.028	-0.024	14.552	-0.694	-0.694	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.045	0.000	19.855	0.127	0.127	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.754	-0.862	21.269	-13.071	-13.071	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.064	0.043	22.315	0.610	0.610	0.000	0.000	0.000	0.000
148	A	153	ASN	0	-0.094	-0.089	24.432	0.089	0.089	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.042	0.036	26.293	0.402	0.402	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.045	-0.019	27.864	0.221	0.221	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.020	-0.023	29.120	0.225	0.225	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.903	-0.947	30.966	-9.332	-9.332	0.000	0.000	0.000	0.000
153	A	158	HIS	0	-0.008	-0.006	26.775	0.409	0.409	0.000	0.000	0.000	0.000
154	A	159	LEU	0	0.002	0.016	31.234	0.025	0.025	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.035	0.011	33.409	0.042	0.042	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.821	0.885	29.336	10.116	10.116	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.024	0.018	27.643	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.022	-0.019	31.577	0.036	0.036	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.916	0.954	34.825	8.526	8.526	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.050	0.020	28.562	0.073	0.073	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.791	0.859	32.728	9.175	9.175	0.000	0.000	0.000	0.000
162	A	167	SER	0	0.010	-0.014	29.426	0.105	0.105	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.753	0.863	27.620	10.896	10.896	0.000	0.000	0.000	0.000
164	A	169	TRP	0	0.005	-0.003	25.105	-0.415	-0.415	0.000	0.000	0.000	0.000
165	A	170	VAL	0	0.009	0.005	20.621	0.148	0.148	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.018	0.012	22.451	-0.241	-0.241	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.738	-0.882	17.098	-17.748	-17.748	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.055	-0.028	11.957	1.697	1.697	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.009	-0.009	16.915	-0.604	-0.604	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.038	0.004	20.006	0.592	0.592	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.809	0.896	13.093	20.844	20.844	0.000	0.000	0.000	0.000
172	A	177	PHE	0	0.046	0.041	19.850	0.359	0.359	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.013	0.007	16.604	0.062	0.062	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.801	0.880	21.665	12.072	12.072	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.028	0.003	24.335	0.430	0.430	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.027	0.012	25.855	0.142	0.142	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.836	0.903	28.680	8.604	8.604	0.000	0.000	0.000	0.000
178	A	183	THR	0	0.019	-0.005	30.092	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.825	-0.888	32.190	-8.573	-8.573	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.007	0.017	34.256	0.258	0.258	0.000	0.000	0.000	0.000
181	A	186	PRO	0	0.013	-0.002	35.330	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.857	-0.940	30.314	-9.674	-9.674	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.007	0.016	28.761	-0.214	-0.214	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.017	-0.010	32.061	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.009	-0.010	33.104	0.084	0.084	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.003	-0.002	26.827	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	192	LEU	0	0.009	-0.005	30.917	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.874	0.935	33.011	8.206	8.206	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.051	-0.022	30.412	0.105	0.105	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.021	-0.017	28.195	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.828	-0.892	31.899	-8.519	-8.519	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.786	0.908	34.719	9.177	9.177	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.048	0.032	33.499	0.141	0.141	0.000	0.000	0.000	0.000
194	A	199	ASN	0	-0.060	-0.042	31.510	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	200	LEU	0	0.003	0.005	26.087	-0.290	-0.290	0.000	0.000	0.000	0.000
196	A	201	TRP	0	0.029	0.013	24.300	0.261	0.261	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.017	-0.017	22.940	-0.307	-0.307	0.000	0.000	0.000	0.000
198	A	203	LYS	1	0.838	0.915	15.729	17.910	17.910	0.000	0.000	0.000	0.000
199	A	204	PHE	0	-0.009	-0.020	18.263	-0.121	-0.121	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.061	0.021	13.259	-0.674	-0.674	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.021	0.000	11.708	0.444	0.444	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.035	0.038	12.662	0.309	0.309	0.000	0.000	0.000	0.000
203	A	208	TYR	0	0.003	0.002	8.216	0.402	0.402	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.832	-0.902	9.749	-27.160	-27.160	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.058	-0.027	13.796	1.020	1.020	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.065	-0.048	17.184	0.835	0.835	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.894	0.943	18.291	11.999	11.999	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.874	0.950	20.385	12.712	12.712	0.000	0.000	0.000	0.000
209	A	214	SER	0	0.037	0.024	18.374	-0.635	-0.635	0.000	0.000	0.000	0.000
210	A	215	TRP	0	0.049	0.039	13.243	0.251	0.251	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.032	-0.027	18.137	0.485	0.485	0.000	0.000	0.000	0.000
212	A	217	TYR	0	0.032	-0.019	14.072	-0.178	-0.178	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.020	-0.002	20.464	0.213	0.213	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.768	-0.855	21.918	-13.589	-13.589	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.039	0.020	19.377	0.368	0.368	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.003	0.011	22.451	0.298	0.298	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.060	-0.024	23.868	0.394	0.394	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.057	0.018	22.404	0.333	0.333	0.000	0.000	0.000	0.000
219	A	224	SER	0	0.004	-0.004	22.634	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.946	0.974	24.926	11.611	11.611	0.000	0.000	0.000	0.000
221	A	226	VAL	0	-0.035	-0.003	27.314	0.272	0.272	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.019	0.005	25.863	0.251	0.251	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.009	-0.008	25.653	0.142	0.142	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.036	-0.018	27.715	0.178	0.178	0.000	0.000	0.000	0.000
225	A	230	HIS	0	-0.049	-0.026	31.143	0.287	0.287	0.000	0.000	0.000	0.000
226	A	231	ALA	0	0.006	0.000	30.087	0.260	0.260	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.070	0.043	28.388	-0.419	-0.419	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.897	-0.929	27.903	-9.750	-9.750	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.805	0.896	27.376	10.107	10.107	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.008	0.021	22.103	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	236	VAL	0	0.037	0.029	19.636	0.142	0.142	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.079	0.032	12.937	-0.342	-0.342	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.027	0.020	13.985	0.147	0.147	0.000	0.000	0.000	0.000
234	A	239	THR	0	-0.012	-0.028	8.617	-1.116	-1.116	0.000	0.000	0.000	0.000
235	A	240	ASN	0	-0.088	-0.043	9.416	-0.361	-0.361	0.000	0.000	0.000	0.000
236	A	241	TRP	0	0.002	0.045	3.991	-7.903	-7.247	0.004	-0.095	-0.565	0.000
237	A	242	PRO	0	-0.001	-0.009	2.385	2.481	3.363	1.740	-0.728	-1.894	0.000
238	A	243	HIS	1	0.810	0.845	2.147	13.886	16.537	2.572	-2.421	-2.802	-0.036
239	A	244	ASN	0	0.062	0.019	3.321	-11.556	-11.010	0.005	-0.139	-0.411	-0.001
240	A	245	SER	0	-0.057	-0.040	4.373	0.519	0.568	-0.001	-0.004	-0.044	0.000
241	A	246	VAL	0	-0.033	-0.018	5.223	4.107	4.107	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.904	0.956	4.421	28.262	28.429	-0.001	-0.008	-0.157	0.000
243	A	248	GLU	-1	-0.860	-0.933	6.680	-28.064	-28.064	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.009	-0.014	3.496	-1.196	-0.952	0.002	-0.033	-0.213	0.000
245	A	250	ALA	0	-0.023	-0.013	5.577	0.166	0.166	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.018	0.020	8.083	1.450	1.450	0.000	0.000	0.000	0.000
247	A	252	TYR	0	-0.020	-0.008	2.438	-10.143	-6.429	4.179	-2.176	-5.717	-0.025
248	A	253	PRO	0	0.003	0.011	5.790	2.522	2.522	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.795	-0.899	6.562	-25.028	-25.028	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.753	-0.888	6.326	-32.777	-32.777	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.019	0.029	9.198	1.425	1.425	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.758	0.848	12.169	18.714	18.714	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.029	-0.019	10.717	1.062	1.062	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.006	0.003	13.206	0.974	0.974	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.738	-0.823	15.042	-14.825	-14.825	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.067	-0.022	16.884	0.871	0.871	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.046	-0.032	16.503	0.683	0.683	0.000	0.000	0.000	0.000
258	A	263	LEU	0	0.022	0.009	18.135	0.786	0.786	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.014	0.016	20.775	0.678	0.678	0.000	0.000	0.000	0.000
260	A	265	TRP	0	-0.137	-0.071	19.846	0.375	0.375	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.004	0.002	22.561	0.330	0.330	0.000	0.000	0.000	0.000
262	A	267	PRO	0	-0.012	0.000	25.940	0.079	0.079	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.853	-0.925	28.830	-9.477	-9.477	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.788	-0.877	26.052	-11.828	-11.828	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.002	0.007	27.742	-0.256	-0.256	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.003	-0.007	27.718	-0.204	-0.204	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.799	0.855	20.982	12.184	12.184	0.000	0.000	0.000	0.000
268	A	273	HIS	0	-0.046	-0.040	23.657	-0.512	-0.512	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.839	0.915	25.097	9.900	9.900	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.022	-0.011	22.014	-0.258	-0.258	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.019	-0.015	18.472	-0.638	-0.638	0.000	0.000	0.000	0.000
272	A	277	VAL	0	-0.002	0.008	21.277	-0.435	-0.435	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.778	-0.894	24.045	-10.811	-10.811	0.000	0.000	0.000	0.000
274	A	279	ASN	0	-0.058	-0.036	24.525	0.585	0.585	0.000	0.000	0.000	0.000
275	A	280	PRO	0	0.002	-0.003	21.096	0.066	0.066	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.780	-0.865	23.209	-11.321	-11.321	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.002	0.004	25.834	0.266	0.266	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.065	-0.022	22.164	0.168	0.168	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.004	-0.038	19.628	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.784	0.891	24.848	9.763	9.763	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.015	0.011	21.857	0.025	0.025	0.000	0.000	0.000	0.000
282	A	287	SER	0	0.003	0.002	26.523	0.301	0.301	0.000	0.000	0.000	0.000
283	A	288	PRO	0	0.000	0.000	27.322	-0.329	-0.329	0.000	0.000	0.000	0.000
284	A	289	VAL	0	-0.053	-0.027	25.304	0.234	0.234	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)