FMO DATABASE

FMODB ID: 5NJRZ

Calculation Name: 1Y6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6J

Chain ID: A

ChEMBL ID:

UniProt ID: A3DCA4

Base Structure: X-ray

Registration Date: 2023-09-27

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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4272750.743734
FMO2-HF: Nuclear repulsion	4157969.194175
FMO2-HF: Total energy	-114781.54956
FMO2-MP2: Total energy	-115117.335741

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-101.995	-99.011	4.529	-3.237	-4.275	-0.023

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.933

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	9	LYS	1	0.937	0.972	3.870	25.246	27.031	-0.015	-0.933	-0.836	0.003
4	A	10	VAL	0	-0.040	-0.016	6.856	0.676	0.676	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.055	0.037	10.389	0.998	0.998	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.041	-0.020	13.669	0.384	0.384	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.023	0.019	16.811	0.543	0.543	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.014	-0.007	20.099	0.411	0.411	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.062	0.028	21.605	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.014	0.003	22.812	0.330	0.330	0.000	0.000	0.000	0.000
11	A	17	PHE	0	0.074	0.029	24.163	-0.335	-0.335	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.053	-0.010	22.737	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.071	0.046	20.578	-0.434	-0.434	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.035	0.014	19.521	-0.630	-0.630	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.043	-0.049	19.925	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.003	-0.011	18.069	-0.344	-0.344	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.058	0.036	15.540	-0.755	-0.755	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.032	0.013	15.618	-0.519	-0.519	0.000	0.000	0.000	0.000
19	A	25	THR	0	-0.050	-0.040	17.467	0.102	0.102	0.000	0.000	0.000	0.000
20	A	26	MET	0	-0.092	-0.039	11.271	0.044	0.044	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.063	0.029	12.246	-1.198	-1.198	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.069	-0.033	13.932	-0.251	-0.251	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.869	0.922	14.071	16.236	16.236	0.000	0.000	0.000	0.000
24	A	30	GLN	0	0.001	0.016	9.842	-1.796	-1.796	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.037	-0.030	9.400	-1.501	-1.501	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.006	-0.004	6.449	-2.349	-2.349	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.027	-0.012	2.327	-9.603	-8.590	4.545	-2.274	-3.285	-0.026
28	A	34	GLU	-1	-0.870	-0.941	4.487	-21.127	-20.941	-0.001	-0.030	-0.154	0.000
29	A	35	LEU	0	-0.037	-0.015	7.026	-0.890	-0.890	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.040	0.016	10.541	1.050	1.050	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.007	-0.004	13.505	0.133	0.133	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.014	0.018	16.285	0.562	0.562	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.739	-0.899	19.212	-11.080	-11.080	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.073	-0.063	22.769	0.035	0.035	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.023	0.013	26.285	0.369	0.369	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.756	0.893	26.188	10.264	10.264	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.916	-0.944	26.463	-9.941	-9.941	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.917	0.928	25.539	10.538	10.538	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.018	0.000	22.565	0.033	0.033	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.052	0.033	21.043	-0.479	-0.479	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.026	0.007	21.643	-0.229	-0.229	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.885	-0.943	21.761	-11.236	-11.236	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.046	0.030	17.551	-0.272	-0.272	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.053	-0.033	18.747	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.911	-0.949	21.018	-10.906	-10.906	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.033	-0.019	16.898	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.057	-0.042	15.471	-0.893	-0.893	0.000	0.000	0.000	0.000
48	A	54	HIS	0	0.036	0.034	18.071	-0.186	-0.186	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.067	-0.011	19.801	0.236	0.236	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.039	-0.041	17.124	-0.602	-0.602	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.042	-0.018	15.341	-0.610	-0.610	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.025	0.050	10.838	-0.357	-0.357	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.044	-0.024	10.690	-0.232	-0.232	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.014	-0.024	6.840	-1.103	-1.103	0.000	0.000	0.000	0.000
55	A	61	GLN	0	-0.027	-0.007	6.464	-1.006	-1.006	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.011	0.022	4.991	1.631	1.631	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.007	0.000	9.770	-0.661	-0.661	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.014	0.007	10.690	1.035	1.035	0.000	0.000	0.000	0.000
59	A	65	TYR	0	-0.063	0.017	14.479	0.118	0.118	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.036	0.020	17.417	-0.243	-0.243	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.109	-0.049	17.867	0.414	0.414	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.933	-0.946	18.319	-12.349	-12.349	0.000	0.000	0.000	0.000
63	A	69	TYR	0	0.056	0.021	18.148	-0.660	-0.660	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.088	-0.029	18.076	-0.778	-0.778	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.855	-0.940	13.963	-16.608	-16.608	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.060	-0.052	13.212	-1.121	-1.121	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.900	0.948	12.323	15.522	15.522	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.900	-0.963	7.882	-25.475	-25.475	0.000	0.000	0.000	0.000
69	A	75	CYS	0	-0.059	0.012	7.997	-2.198	-2.198	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.803	-0.912	6.028	-42.325	-42.325	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.051	-0.030	9.104	1.996	1.996	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.015	0.006	12.095	0.242	0.242	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.006	-0.004	15.174	0.781	0.781	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.017	0.023	17.729	0.424	0.424	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.043	-0.050	20.722	0.453	0.453	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.013	0.003	23.378	0.530	0.530	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.064	0.022	25.985	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.045	-0.037	29.584	0.028	0.028	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.012	-0.004	28.650	0.141	0.141	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.921	0.955	28.564	9.620	9.620	0.000	0.000	0.000	0.000
81	A	87	LYS	1	0.921	0.969	34.421	7.963	7.963	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.019	0.014	37.018	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.035	0.025	38.464	0.068	0.068	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.836	-0.948	42.036	-7.452	-7.452	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.009	0.028	41.899	0.144	0.144	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.879	0.953	37.913	7.780	7.780	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.045	0.014	39.001	-0.231	-0.231	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.817	-0.926	39.264	-7.408	-7.408	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.018	-0.003	34.317	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.010	0.019	34.539	-0.235	-0.235	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.982	0.989	34.722	7.303	7.303	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.943	0.980	35.356	8.175	8.175	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.011	-0.017	30.272	0.079	0.079	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.003	0.006	31.054	-0.343	-0.343	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.012	0.008	31.981	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	102	ILE	0	0.008	0.006	29.034	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.003	-0.002	27.453	-0.287	-0.287	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.900	0.978	27.440	8.739	8.739	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.912	-0.958	28.647	-9.625	-9.625	0.000	0.000	0.000	0.000
100	A	106	VAL	0	-0.025	-0.017	23.138	-0.278	-0.278	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.021	-0.025	23.934	-0.554	-0.554	0.000	0.000	0.000	0.000
102	A	108	GLN	0	-0.013	-0.001	24.196	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	109	ASN	0	0.007	-0.022	23.895	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.015	0.008	18.841	-0.319	-0.319	0.000	0.000	0.000	0.000
105	A	111	MET	0	-0.030	-0.021	20.009	-0.768	-0.768	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.842	0.964	21.994	10.932	10.932	0.000	0.000	0.000	0.000
107	A	113	TYR	0	0.003	-0.007	18.124	0.035	0.035	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.020	0.007	16.099	-0.718	-0.718	0.000	0.000	0.000	0.000
109	A	115	ASN	0	-0.077	-0.043	14.099	0.335	0.335	0.000	0.000	0.000	0.000
110	A	116	HIS	0	0.001	0.000	8.434	0.467	0.467	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.074	0.049	12.050	-0.623	-0.623	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.082	-0.023	12.231	1.794	1.794	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.005	0.006	14.573	-0.171	-0.171	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.009	-0.003	16.485	0.337	0.337	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.017	-0.029	18.445	0.301	0.301	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.002	-0.009	20.813	0.041	0.041	0.000	0.000	0.000	0.000
117	A	123	SER	0	-0.052	-0.019	23.489	0.309	0.309	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.005	-0.016	26.625	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.027	-0.012	29.925	0.176	0.176	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.123	0.048	25.578	0.056	0.056	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.823	-0.889	27.923	-10.609	-10.609	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.020	0.006	29.790	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	129	ILE	0	-0.043	-0.033	26.777	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.006	-0.007	23.901	-0.390	-0.390	0.000	0.000	0.000	0.000
125	A	131	TYR	0	-0.025	-0.072	26.020	-0.253	-0.253	0.000	0.000	0.000	0.000
126	A	132	MET	0	-0.035	-0.013	28.484	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.002	-0.007	23.356	0.028	0.028	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.001	0.006	23.857	0.247	0.247	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.907	0.974	25.484	10.478	10.478	0.000	0.000	0.000	0.000
130	A	136	TRP	0	-0.054	-0.032	27.548	0.087	0.087	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.003	-0.014	23.053	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.001	0.012	24.877	-0.142	-0.142	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.005	-0.001	19.104	-0.273	-0.273	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.020	0.003	19.765	0.438	0.438	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.037	0.001	21.494	-0.390	-0.390	0.000	0.000	0.000	0.000
136	A	142	GLY	0	0.019	0.023	19.551	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.931	0.964	13.669	19.335	19.335	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.010	0.013	17.833	-0.547	-0.547	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.025	0.022	17.075	0.405	0.405	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.009	0.033	20.674	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.014	-0.038	21.551	-0.161	-0.161	0.000	0.000	0.000	0.000
142	A	148	GLY	0	-0.003	-0.002	22.508	0.021	0.021	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.024	0.003	25.791	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	150	VAL	0	0.002	0.015	20.956	0.040	0.040	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.034	-0.038	24.238	0.047	0.047	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.783	-0.889	25.765	-10.179	-10.179	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.027	0.009	26.145	0.390	0.390	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.085	-0.036	22.352	0.050	0.050	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.861	0.960	26.586	10.253	10.253	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.020	0.015	29.671	0.265	0.265	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.912	0.950	24.130	12.558	12.558	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.078	-0.054	28.660	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.038	0.014	30.811	0.261	0.261	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.033	-0.007	32.504	0.291	0.291	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.009	-0.022	31.605	0.093	0.093	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.911	-0.927	33.628	-9.067	-9.067	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.870	0.933	35.355	7.953	7.953	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.060	-0.044	36.990	0.304	0.304	0.000	0.000	0.000	0.000
159	A	165	GLY	0	-0.007	0.015	37.963	0.010	0.010	0.000	0.000	0.000	0.000
160	A	166	VAL	0	-0.001	0.036	33.533	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.805	-0.924	29.514	-10.498	-10.498	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.035	-0.042	26.205	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.911	0.968	23.538	12.634	12.634	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.006	-0.006	26.182	-0.461	-0.461	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.057	0.000	28.895	0.191	0.191	0.000	0.000	0.000	0.000
166	A	172	HIS	0	0.002	0.017	24.697	-0.552	-0.552	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.074	0.035	28.164	0.438	0.438	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.024	-0.017	23.520	-0.500	-0.500	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.023	0.032	28.684	0.401	0.401	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.012	0.029	28.558	-0.485	-0.485	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.034	0.019	30.473	0.344	0.344	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.812	-0.905	30.703	-9.186	-9.186	0.000	0.000	0.000	0.000
173	A	179	HIS	0	-0.038	-0.019	29.224	0.051	0.051	0.000	0.000	0.000	0.000
174	A	180	GLY	0	-0.039	-0.036	31.361	0.016	0.016	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.940	-0.985	34.858	-8.090	-8.090	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.087	-0.041	36.679	0.125	0.125	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.083	-0.022	32.898	0.035	0.035	0.000	0.000	0.000	0.000
178	A	184	LEU	0	0.030	0.003	34.455	0.299	0.299	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.045	-0.034	33.695	-0.310	-0.310	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.025	0.021	30.516	0.211	0.211	0.000	0.000	0.000	0.000
181	A	187	TRP	0	0.003	0.013	33.444	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	188	SER	0	-0.038	-0.033	35.763	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	189	CYS	0	-0.051	-0.012	30.898	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.006	-0.051	31.098	-0.416	-0.416	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.085	-0.039	31.545	0.470	0.470	0.000	0.000	0.000	0.000
186	A	192	ILE	0	0.012	-0.002	31.413	-0.412	-0.412	0.000	0.000	0.000	0.000
187	A	193	ALA	0	-0.009	-0.005	30.722	0.215	0.215	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.029	0.021	31.777	0.051	0.051	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.861	0.932	33.477	8.533	8.533	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.112	0.062	35.992	-0.382	-0.382	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.018	-0.008	36.209	0.098	0.098	0.000	0.000	0.000	0.000
192	A	198	ASN	0	-0.087	-0.043	38.785	0.134	0.134	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.912	-0.949	38.532	-8.071	-8.071	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.028	-0.016	43.025	0.025	0.025	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.881	-0.946	44.692	-7.129	-7.129	0.000	0.000	0.000	0.000
196	A	213	LYS	1	0.941	0.945	39.869	7.555	7.555	0.000	0.000	0.000	0.000
197	A	214	LYS	1	0.966	0.978	40.743	6.708	6.708	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.945	0.983	41.551	7.408	7.408	0.000	0.000	0.000	0.000
199	A	216	ILE	0	0.037	0.042	36.015	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	217	ALA	0	0.032	0.004	37.064	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	218	GLU	-1	-0.855	-0.929	37.628	-7.736	-7.736	0.000	0.000	0.000	0.000
202	A	219	ASP	-1	-0.888	-0.946	37.178	-8.120	-8.120	0.000	0.000	0.000	0.000
203	A	220	VAL	0	-0.098	-0.081	32.415	-0.265	-0.265	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.991	1.027	33.904	7.757	7.757	0.000	0.000	0.000	0.000
205	A	222	THR	0	-0.023	-0.014	36.213	0.130	0.130	0.000	0.000	0.000	0.000
206	A	223	ALA	0	-0.023	-0.011	33.408	0.069	0.069	0.000	0.000	0.000	0.000
207	A	224	GLY	0	0.028	0.009	33.332	0.019	0.019	0.000	0.000	0.000	0.000
208	A	225	ALA	0	0.048	0.017	34.107	0.070	0.070	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.043	-0.042	37.716	0.249	0.249	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.011	0.024	32.057	0.095	0.095	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.049	-0.019	33.479	0.090	0.090	0.000	0.000	0.000	0.000
212	A	229	LYS	1	0.947	0.977	36.703	7.560	7.560	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.017	0.000	38.345	0.011	0.011	0.000	0.000	0.000	0.000
214	A	231	LYS	1	0.882	0.973	29.627	9.817	9.817	0.000	0.000	0.000	0.000
215	A	232	GLY	0	0.003	0.001	36.376	0.001	0.001	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.006	-0.019	32.083	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	234	THR	0	-0.006	-0.025	28.744	0.036	0.036	0.000	0.000	0.000	0.000
218	A	235	TYR	0	0.055	-0.020	25.810	0.129	0.129	0.000	0.000	0.000	0.000
219	A	236	TYR	0	0.120	0.071	24.786	-0.141	-0.141	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.047	0.029	24.134	-0.391	-0.391	0.000	0.000	0.000	0.000
221	A	238	ILE	0	-0.011	0.024	22.847	-0.337	-0.337	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.048	0.017	20.942	-0.543	-0.543	0.000	0.000	0.000	0.000
223	A	240	VAL	0	0.028	0.020	19.407	-0.778	-0.778	0.000	0.000	0.000	0.000
224	A	241	SER	0	-0.012	-0.003	19.194	-0.941	-0.941	0.000	0.000	0.000	0.000
225	A	242	ILE	0	0.029	0.014	16.567	-0.527	-0.527	0.000	0.000	0.000	0.000
226	A	243	ASN	0	0.071	0.060	14.421	-1.566	-1.566	0.000	0.000	0.000	0.000
227	A	244	THR	0	-0.058	-0.036	14.583	-1.016	-1.016	0.000	0.000	0.000	0.000
228	A	245	ILE	0	0.000	0.008	15.327	-1.052	-1.052	0.000	0.000	0.000	0.000
229	A	246	VAL	0	0.032	0.014	10.895	-0.991	-0.991	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.895	-0.961	11.020	-22.819	-22.819	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.119	-0.070	11.292	-1.137	-1.137	0.000	0.000	0.000	0.000
232	A	249	LEU	0	-0.046	-0.023	11.436	-0.811	-0.811	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.036	0.006	5.911	-2.047	-2.047	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.877	0.956	6.785	19.723	19.723	0.000	0.000	0.000	0.000
235	A	252	ASN	0	0.034	0.048	5.768	2.046	2.046	0.000	0.000	0.000	0.000
236	A	253	GLN	0	-0.008	-0.009	9.365	-0.106	-0.106	0.000	0.000	0.000	0.000
237	A	254	ASN	0	-0.006	-0.011	11.754	1.441	1.441	0.000	0.000	0.000	0.000
238	A	255	THR	0	-0.029	-0.009	14.555	0.870	0.870	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.045	0.031	16.541	-0.204	-0.204	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.897	0.937	17.548	16.701	16.701	0.000	0.000	0.000	0.000
241	A	258	THR	0	-0.001	0.008	21.144	-0.159	-0.159	0.000	0.000	0.000	0.000
242	A	259	VAL	0	0.011	0.004	19.491	0.350	0.350	0.000	0.000	0.000	0.000
243	A	260	GLY	0	-0.004	0.000	22.756	0.390	0.390	0.000	0.000	0.000	0.000
244	A	261	THR	0	0.045	0.008	22.761	-0.836	-0.836	0.000	0.000	0.000	0.000
245	A	262	VAL	0	-0.032	-0.026	24.606	0.532	0.532	0.000	0.000	0.000	0.000
246	A	263	ILE	0	-0.004	-0.003	26.906	-0.234	-0.234	0.000	0.000	0.000	0.000
247	A	264	ASN	0	-0.029	-0.044	28.991	0.027	0.027	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.040	0.046	30.916	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.007	-0.013	27.030	-0.216	-0.216	0.000	0.000	0.000	0.000
250	A	267	TYR	0	0.002	-0.010	30.633	0.003	0.003	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.047	0.023	35.557	0.242	0.242	0.000	0.000	0.000	0.000
252	A	269	ILE	0	-0.043	-0.008	33.172	0.182	0.182	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.888	-0.962	33.860	-9.165	-9.165	0.000	0.000	0.000	0.000
254	A	271	ASP	-1	-0.804	-0.880	32.624	-9.708	-9.708	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.043	-0.028	31.916	0.284	0.284	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.054	-0.006	28.271	-0.291	-0.291	0.000	0.000	0.000	0.000
257	A	274	ILE	0	0.017	0.020	28.381	0.313	0.313	0.000	0.000	0.000	0.000
258	A	275	SER	0	0.021	0.027	26.508	-0.664	-0.664	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.048	0.016	25.718	0.493	0.493	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.038	0.022	23.937	-0.615	-0.615	0.000	0.000	0.000	0.000
261	A	278	SER	0	0.034	-0.031	20.449	0.132	0.132	0.000	0.000	0.000	0.000
262	A	279	ILE	0	-0.031	0.024	15.768	-0.576	-0.576	0.000	0.000	0.000	0.000
263	A	280	VAL	0	-0.008	0.003	14.952	0.047	0.047	0.000	0.000	0.000	0.000
264	A	281	ASN	0	0.008	-0.003	9.868	-2.974	-2.974	0.000	0.000	0.000	0.000
265	A	282	SER	0	0.006	-0.012	7.069	0.449	0.449	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.966	-0.981	7.692	-31.183	-31.183	0.000	0.000	0.000	0.000
267	A	284	GLY	0	-0.058	-0.028	11.215	1.684	1.684	0.000	0.000	0.000	0.000
268	A	285	VAL	0	-0.078	-0.060	14.381	-0.694	-0.694	0.000	0.000	0.000	0.000
269	A	286	GLN	0	-0.025	-0.005	12.784	0.472	0.472	0.000	0.000	0.000	0.000
270	A	287	GLU	-1	-0.932	-0.982	17.129	-13.193	-13.193	0.000	0.000	0.000	0.000
271	A	288	VAL	0	-0.029	-0.026	20.755	-0.354	-0.354	0.000	0.000	0.000	0.000
272	A	289	LEU	0	-0.010	-0.004	21.965	0.468	0.468	0.000	0.000	0.000	0.000
273	A	290	GLN	0	0.048	0.015	25.138	0.365	0.365	0.000	0.000	0.000	0.000
274	A	291	PHE	0	-0.025	-0.004	25.948	0.190	0.190	0.000	0.000	0.000	0.000
275	A	292	ASN	0	0.022	0.026	30.545	-0.049	-0.049	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.028	-0.011	32.453	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	294	THR	0	0.021	0.002	36.147	0.082	0.082	0.000	0.000	0.000	0.000
278	A	295	PRO	0	0.042	0.027	39.657	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	296	GLU	-1	-0.829	-0.931	42.120	-7.337	-7.337	0.000	0.000	0.000	0.000
280	A	297	GLU	-1	-0.784	-0.875	36.932	-8.715	-8.715	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.896	-0.944	36.890	-8.434	-8.434	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.936	-0.965	38.443	-7.282	-7.282	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.025	-0.014	38.999	-0.076	-0.076	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.019	-0.012	32.300	-0.096	-0.096	0.000	0.000	0.000	0.000
285	A	302	ARG	1	0.838	0.913	36.422	7.842	7.842	0.000	0.000	0.000	0.000
286	A	303	PHE	0	0.006	0.001	38.222	0.009	0.009	0.000	0.000	0.000	0.000
287	A	304	SER	0	-0.001	-0.033	35.617	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.041	0.001	35.196	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	306	GLU	-1	-0.887	-0.955	36.098	-8.105	-8.105	0.000	0.000	0.000	0.000
290	A	307	GLN	0	-0.052	-0.028	38.008	0.297	0.297	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.001	0.008	32.843	0.060	0.060	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.914	0.945	35.991	8.515	8.515	0.000	0.000	0.000	0.000
293	A	310	LYS	1	0.871	0.972	37.828	7.582	7.582	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.001	0.000	36.766	0.059	0.059	0.000	0.000	0.000	0.000
295	A	312	LEU	0	-0.028	-0.021	32.995	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	313	ASN	0	-0.057	-0.024	36.958	0.025	0.025	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.894	-0.944	40.387	-7.257	-7.257	0.000	0.000	0.000	0.000
298	A	315	VAL	0	-0.145	-0.062	34.613	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.951	0.971	35.352	8.817	8.817	0.000	0.000	0.000	0.000
300	A	317	ASN	0	-0.003	0.020	36.954	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)