FMO DATABASE

FMODB ID: VKQK1

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	OptAll
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	-4268461.912717
FMO2-HF: Nuclear repulsion	4153675.263054
FMO2-HF: Total energy	-114786.649662
FMO2-MP2: Total energy	-115121.554569

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.
-100.411	-99.744	9.623	-5.116	-5.174	-0.03

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 : 0.952 / q_NPA : 0.958

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	0.833	0.924	3.876	28.104	30.190	-0.011	-1.098	-0.977	0.002
4	A	10	VAL	0	-0.022	-0.009	6.247	1.027	1.027	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.048	0.037	9.917	1.050	1.050	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.037	-0.025	13.023	0.332	0.332	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.016	0.016	16.330	0.616	0.616	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.002	-0.003	19.615	0.371	0.371	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.009	0.021	20.727	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.040	-0.002	22.022	0.521	0.521	0.000	0.000	0.000	0.000
11	A	17	PHE	0	-0.028	-0.025	23.830	-0.462	-0.462	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.033	-0.006	22.725	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.095	0.050	20.129	-0.451	-0.451	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.031	0.024	19.089	-0.707	-0.707	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.018	-0.030	19.819	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.034	-0.013	17.798	-0.282	-0.282	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.058	0.032	15.161	-0.830	-0.830	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.044	0.018	15.231	-0.570	-0.570	0.000	0.000	0.000	0.000
19	A	25	THR	0	-0.057	-0.049	17.064	0.019	0.019	0.000	0.000	0.000	0.000
20	A	26	MET	0	-0.027	-0.020	10.270	0.068	0.068	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.019	0.037	11.930	-1.495	-1.495	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.067	-0.040	13.662	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.819	0.893	13.722	17.342	17.342	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.022	-0.009	9.376	-1.909	-1.909	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.061	-0.035	8.555	-1.912	-1.912	0.000	0.000	0.000	0.000
26	A	32	ALA	0	0.018	0.017	6.152	-2.315	-2.315	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.008	-0.006	2.046	-9.870	-11.589	9.635	-3.929	-3.987	-0.032
28	A	34	GLU	-1	-0.837	-0.907	4.079	-23.670	-23.370	-0.001	-0.089	-0.210	0.000
29	A	35	LEU	0	0.000	0.001	6.326	-0.676	-0.676	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.022	0.010	10.011	1.408	1.408	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.022	-0.017	12.607	0.343	0.343	0.000	0.000	0.000	0.000
32	A	38	ILE	0	0.017	0.015	14.919	0.477	0.477	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.743	-0.912	18.194	-11.514	-11.514	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.051	-0.038	21.981	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	41	PHE	0	0.033	0.023	25.299	0.378	0.378	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.856	0.953	25.667	10.679	10.679	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.916	-0.960	26.345	-10.315	-10.315	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.853	0.916	24.977	11.092	11.092	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.003	-0.005	21.634	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.038	0.027	20.423	-0.376	-0.376	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.014	0.010	21.139	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.809	-0.901	20.576	-11.523	-11.523	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.023	0.013	16.814	-0.277	-0.277	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.027	-0.007	18.123	-0.252	-0.252	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.921	-0.957	20.505	-11.248	-11.248	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.042	-0.028	16.088	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.073	-0.065	14.974	-0.730	-0.730	0.000	0.000	0.000	0.000
48	A	54	HIS	0	0.003	0.017	17.569	-0.185	-0.185	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.039	-0.002	18.699	0.326	0.326	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.007	-0.009	16.870	-0.674	-0.674	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.023	0.007	15.533	-0.597	-0.597	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.010	0.006	10.765	-0.551	-0.551	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.063	-0.042	10.250	-0.712	-0.712	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.014	0.024	7.231	-0.699	-0.699	0.000	0.000	0.000	0.000
55	A	61	GLN	0	-0.107	-0.060	5.832	-1.750	-1.750	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.017	0.026	5.028	2.246	2.246	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.005	0.006	9.163	-1.070	-1.070	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.034	0.007	9.863	1.225	1.225	0.000	0.000	0.000	0.000
59	A	65	TYR	0	-0.015	-0.024	13.535	0.135	0.135	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.064	-0.004	15.435	0.590	0.590	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.070	0.038	15.719	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.776	-0.875	16.479	-12.569	-12.569	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.051	-0.055	17.144	-0.869	-0.869	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.056	-0.044	17.303	-0.892	-0.892	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.810	-0.909	12.895	-18.599	-18.599	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.056	-0.050	12.212	-1.475	-1.475	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.848	0.922	12.706	16.719	16.719	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.886	-0.960	8.189	-26.799	-26.799	0.000	0.000	0.000	0.000
69	A	75	CYS	0	-0.058	0.007	7.971	-3.065	-3.065	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.798	-0.894	5.627	-49.411	-49.411	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.049	-0.038	8.632	2.813	2.813	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.025	0.016	12.034	0.182	0.182	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.020	0.004	15.004	1.062	1.062	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.000	0.002	17.501	0.470	0.470	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.027	-0.038	20.281	0.575	0.575	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.002	0.013	23.042	0.569	0.569	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.052	0.039	25.368	0.039	0.039	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.032	-0.028	29.080	0.048	0.048	0.000	0.000	0.000	0.000
79	A	85	ASN	0	0.004	0.013	28.293	0.176	0.176	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.892	0.932	28.590	9.861	9.861	0.000	0.000	0.000	0.000
81	A	87	LYS	1	0.896	0.957	34.308	8.255	8.255	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.004	0.019	36.597	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.049	0.018	38.549	0.147	0.147	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.835	-0.904	41.810	-7.634	-7.634	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.032	0.031	41.365	0.175	0.175	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.853	0.899	39.079	7.689	7.689	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.029	0.012	38.436	-0.264	-0.264	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.835	-0.918	39.111	-7.597	-7.597	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.048	-0.017	33.693	-0.188	-0.188	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.000	-0.002	34.645	-0.274	-0.274	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.868	0.918	34.575	7.413	7.413	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.948	0.975	34.738	8.375	8.375	0.000	0.000	0.000	0.000
93	A	99	ASN	0	0.015	-0.009	30.149	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.019	0.011	30.705	-0.363	-0.363	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.004	0.007	31.635	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	102	ILE	0	0.008	0.006	27.708	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.030	0.011	26.886	-0.375	-0.375	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.865	0.966	26.938	8.883	8.883	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.905	-0.950	28.014	-10.091	-10.091	0.000	0.000	0.000	0.000
100	A	106	VAL	0	-0.025	-0.016	22.409	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.012	-0.022	23.285	-0.679	-0.679	0.000	0.000	0.000	0.000
102	A	108	GLN	0	-0.003	-0.011	23.937	-0.222	-0.222	0.000	0.000	0.000	0.000
103	A	109	ASN	0	-0.018	-0.007	23.056	0.031	0.031	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.017	0.007	18.597	-0.367	-0.367	0.000	0.000	0.000	0.000
105	A	111	MET	0	-0.022	-0.007	20.011	-0.771	-0.771	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.858	0.943	22.327	11.596	11.596	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.022	-0.013	17.646	0.217	0.217	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.025	-0.015	14.780	-0.654	-0.654	0.000	0.000	0.000	0.000
109	A	115	ASN	0	-0.050	-0.035	14.692	0.720	0.720	0.000	0.000	0.000	0.000
110	A	116	HIS	0	-0.006	0.002	7.513	0.887	0.887	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.057	0.041	10.734	0.527	0.527	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.058	-0.019	11.748	1.734	1.734	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.007	0.000	13.852	-0.259	-0.259	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.008	0.004	15.755	0.280	0.280	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.004	0.000	18.093	0.241	0.241	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.020	-0.016	20.939	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	123	SER	0	-0.044	-0.037	23.757	0.325	0.325	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.004	-0.006	26.835	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	125	PRO	0	0.009	-0.012	29.918	0.210	0.210	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.086	0.036	24.889	0.012	0.012	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.835	-0.882	27.095	-11.054	-11.054	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.035	0.009	28.712	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	129	ILE	0	-0.010	-0.011	26.570	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.033	-0.036	23.018	-0.427	-0.427	0.000	0.000	0.000	0.000
125	A	131	TYR	0	-0.021	-0.054	25.261	-0.240	-0.240	0.000	0.000	0.000	0.000
126	A	132	MET	0	-0.029	-0.012	27.711	0.038	0.038	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.004	0.006	22.656	0.013	0.013	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.020	0.021	23.343	0.172	0.172	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.842	0.934	24.609	10.764	10.764	0.000	0.000	0.000	0.000
130	A	136	TRP	0	-0.053	-0.040	26.901	0.196	0.196	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.007	-0.028	22.201	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.012	0.005	23.855	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.012	0.009	18.408	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.015	-0.003	19.310	0.507	0.507	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.044	0.022	20.288	-0.580	-0.580	0.000	0.000	0.000	0.000
136	A	142	GLY	0	0.021	0.016	18.848	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.849	0.921	12.756	21.082	21.082	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.028	-0.004	16.996	-0.513	-0.513	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.012	0.024	16.290	0.563	0.563	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.018	0.018	19.967	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.021	-0.037	21.049	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.017	0.007	22.019	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.034	0.001	25.247	-0.229	-0.229	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.034	0.008	20.476	0.131	0.131	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.005	-0.017	23.847	0.130	0.130	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.750	-0.869	25.622	-10.240	-10.240	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.041	0.018	25.503	0.366	0.366	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.061	-0.035	21.916	0.055	0.055	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.786	0.881	26.368	10.655	10.655	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.026	0.010	29.892	0.320	0.320	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.864	0.932	24.105	12.528	12.528	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.085	-0.058	28.966	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.024	0.010	30.596	0.259	0.259	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.018	0.004	32.832	0.341	0.341	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.003	-0.019	31.598	0.088	0.088	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.912	-0.937	33.896	-9.034	-9.034	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.844	0.924	35.845	7.828	7.828	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.050	-0.027	36.327	0.256	0.256	0.000	0.000	0.000	0.000
159	A	165	GLY	0	-0.032	0.005	37.643	0.124	0.124	0.000	0.000	0.000	0.000
160	A	166	VAL	0	-0.018	-0.001	33.717	-0.098	-0.098	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.794	-0.908	29.239	-10.719	-10.719	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.031	-0.011	27.019	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.896	0.964	22.849	12.998	12.998	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.043	-0.028	26.684	-0.223	-0.223	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.034	-0.001	28.980	0.261	0.261	0.000	0.000	0.000	0.000
166	A	172	HIS	0	-0.013	0.003	24.357	-0.554	-0.554	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.102	0.040	27.775	0.474	0.474	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.044	-0.014	24.013	-0.689	-0.689	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.005	0.029	28.523	0.359	0.359	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.001	0.001	28.297	-0.564	-0.564	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.055	0.026	30.091	0.384	0.384	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.836	-0.904	30.087	-9.277	-9.277	0.000	0.000	0.000	0.000
173	A	179	HIS	0	-0.041	-0.020	28.434	0.019	0.019	0.000	0.000	0.000	0.000
174	A	180	GLY	0	-0.055	-0.042	30.556	0.041	0.041	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.881	-0.943	34.256	-8.093	-8.093	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.037	-0.031	36.504	0.142	0.142	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.059	-0.015	32.629	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	184	LEU	0	0.023	0.005	33.747	0.312	0.312	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.028	-0.013	33.253	-0.356	-0.356	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.006	0.006	29.941	0.199	0.199	0.000	0.000	0.000	0.000
181	A	187	TRP	0	0.019	0.001	33.155	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	188	SER	0	-0.022	-0.047	35.295	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	189	CYS	0	-0.042	-0.011	30.600	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.031	-0.040	30.722	-0.491	-0.491	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.094	-0.057	31.720	0.438	0.438	0.000	0.000	0.000	0.000
186	A	192	ILE	0	0.014	0.012	31.603	-0.409	-0.409	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.007	-0.008	31.218	0.229	0.229	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.028	0.030	32.279	0.114	0.114	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.839	0.916	33.594	8.727	8.727	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.088	0.044	36.021	-0.379	-0.379	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.026	0.008	36.423	0.161	0.161	0.000	0.000	0.000	0.000
192	A	198	ASN	0	-0.090	-0.027	38.893	0.053	0.053	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.854	-0.939	38.690	-8.088	-8.088	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.006	-0.010	42.977	0.001	0.001	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.806	-0.907	44.127	-7.355	-7.355	0.000	0.000	0.000	0.000
196	A	213	LYS	1	0.877	0.935	39.403	7.597	7.597	0.000	0.000	0.000	0.000
197	A	214	LYS	1	0.981	0.985	40.220	6.772	6.772	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.842	0.908	41.277	7.630	7.630	0.000	0.000	0.000	0.000
199	A	216	ILE	0	0.052	0.033	35.790	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	217	ALA	0	0.026	0.014	36.502	-0.242	-0.242	0.000	0.000	0.000	0.000
201	A	218	GLU	-1	-0.878	-0.942	37.167	-7.889	-7.889	0.000	0.000	0.000	0.000
202	A	219	ASP	-1	-0.828	-0.890	37.542	-8.085	-8.085	0.000	0.000	0.000	0.000
203	A	220	VAL	0	-0.053	-0.019	32.015	-0.200	-0.200	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.887	0.943	34.312	7.883	7.883	0.000	0.000	0.000	0.000
205	A	222	THR	0	-0.024	-0.019	35.962	0.084	0.084	0.000	0.000	0.000	0.000
206	A	223	ALA	0	-0.013	0.000	34.015	0.077	0.077	0.000	0.000	0.000	0.000
207	A	224	GLY	0	0.022	0.007	33.380	0.025	0.025	0.000	0.000	0.000	0.000
208	A	225	ALA	0	0.066	0.021	34.154	0.051	0.051	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.012	-0.007	37.531	0.324	0.324	0.000	0.000	0.000	0.000
210	A	227	ILE	0	-0.007	0.008	31.669	0.110	0.110	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.028	-0.010	32.789	0.084	0.084	0.000	0.000	0.000	0.000
212	A	229	LYS	1	0.880	0.946	36.183	7.832	7.832	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.013	-0.007	38.340	0.085	0.085	0.000	0.000	0.000	0.000
214	A	231	LYS	1	0.926	0.985	29.864	9.845	9.845	0.000	0.000	0.000	0.000
215	A	232	GLY	0	0.011	0.017	35.885	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	233	ALA	0	0.014	-0.012	32.058	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	234	THR	0	-0.013	-0.024	28.816	0.023	0.023	0.000	0.000	0.000	0.000
218	A	235	TYR	0	0.013	-0.008	25.471	0.058	0.058	0.000	0.000	0.000	0.000
219	A	236	TYR	0	0.101	0.049	24.380	-0.192	-0.192	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.041	0.033	23.843	-0.403	-0.403	0.000	0.000	0.000	0.000
221	A	238	ILE	0	0.021	0.009	23.352	-0.337	-0.337	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.026	0.019	20.559	-0.600	-0.600	0.000	0.000	0.000	0.000
223	A	240	VAL	0	0.048	0.025	19.319	-0.859	-0.859	0.000	0.000	0.000	0.000
224	A	241	SER	0	-0.011	0.003	19.766	-0.533	-0.533	0.000	0.000	0.000	0.000
225	A	242	ILE	0	0.006	0.004	16.575	-0.562	-0.562	0.000	0.000	0.000	0.000
226	A	243	ASN	0	0.036	0.023	14.441	-1.805	-1.805	0.000	0.000	0.000	0.000
227	A	244	THR	0	-0.037	-0.023	15.095	-1.134	-1.134	0.000	0.000	0.000	0.000
228	A	245	ILE	0	-0.024	0.007	15.373	-0.778	-0.778	0.000	0.000	0.000	0.000
229	A	246	VAL	0	0.046	0.019	11.247	-1.044	-1.044	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.772	-0.867	10.899	-22.674	-22.674	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.078	-0.048	11.031	-1.132	-1.132	0.000	0.000	0.000	0.000
232	A	249	LEU	0	-0.012	-0.001	10.338	-0.756	-0.756	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.035	0.016	5.857	-1.892	-1.892	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.851	0.916	6.079	19.340	19.340	0.000	0.000	0.000	0.000
235	A	252	ASN	0	0.018	0.016	5.673	3.490	3.490	0.000	0.000	0.000	0.000
236	A	253	GLN	0	-0.039	-0.016	8.863	0.792	0.792	0.000	0.000	0.000	0.000
237	A	254	ASN	0	-0.004	-0.023	11.831	1.833	1.833	0.000	0.000	0.000	0.000
238	A	255	THR	0	-0.037	0.001	14.295	1.344	1.344	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.041	0.028	16.516	-0.373	-0.373	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.844	0.906	16.559	17.389	17.389	0.000	0.000	0.000	0.000
241	A	258	THR	0	0.018	0.020	20.471	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	259	VAL	0	0.026	0.027	18.497	0.392	0.392	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.011	0.014	21.906	0.446	0.446	0.000	0.000	0.000	0.000
244	A	261	THR	0	0.015	-0.006	21.984	-0.877	-0.877	0.000	0.000	0.000	0.000
245	A	262	VAL	0	-0.026	-0.021	23.881	0.545	0.545	0.000	0.000	0.000	0.000
246	A	263	ILE	0	-0.020	-0.009	25.964	-0.303	-0.303	0.000	0.000	0.000	0.000
247	A	264	ASN	0	-0.046	-0.052	28.615	0.127	0.127	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.027	0.028	30.212	-0.290	-0.290	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.043	-0.024	26.641	-0.125	-0.125	0.000	0.000	0.000	0.000
250	A	267	TYR	0	0.000	-0.021	30.342	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.033	0.030	35.025	0.254	0.254	0.000	0.000	0.000	0.000
252	A	269	ILE	0	-0.054	-0.016	32.356	0.187	0.187	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.826	-0.915	33.208	-9.486	-9.486	0.000	0.000	0.000	0.000
254	A	271	ASP	-1	-0.784	-0.871	31.706	-9.637	-9.637	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.001	0.004	31.400	0.205	0.205	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.045	-0.014	26.715	-0.303	-0.303	0.000	0.000	0.000	0.000
257	A	274	ILE	0	0.019	0.018	27.613	0.346	0.346	0.000	0.000	0.000	0.000
258	A	275	SER	0	-0.007	-0.008	25.234	-0.447	-0.447	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.036	0.014	25.279	0.522	0.522	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.055	-0.007	23.628	-0.600	-0.600	0.000	0.000	0.000	0.000
261	A	278	SER	0	0.037	0.009	20.398	0.034	0.034	0.000	0.000	0.000	0.000
262	A	279	ILE	0	-0.001	0.018	15.671	-0.473	-0.473	0.000	0.000	0.000	0.000
263	A	280	VAL	0	-0.032	-0.018	13.961	0.084	0.084	0.000	0.000	0.000	0.000
264	A	281	ASN	0	0.009	0.005	9.700	-2.840	-2.840	0.000	0.000	0.000	0.000
265	A	282	SER	0	0.025	0.013	6.367	0.225	0.225	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.952	-0.969	8.299	-29.508	-29.508	0.000	0.000	0.000	0.000
267	A	284	GLY	0	-0.010	-0.018	10.564	2.096	2.096	0.000	0.000	0.000	0.000
268	A	285	VAL	0	-0.070	-0.038	13.916	-0.633	-0.633	0.000	0.000	0.000	0.000
269	A	286	GLN	0	-0.002	0.010	12.475	0.336	0.336	0.000	0.000	0.000	0.000
270	A	287	GLU	-1	-0.904	-0.960	16.859	-13.303	-13.303	0.000	0.000	0.000	0.000
271	A	288	VAL	0	-0.025	-0.031	20.500	-0.402	-0.402	0.000	0.000	0.000	0.000
272	A	289	LEU	0	-0.014	-0.002	22.275	0.400	0.400	0.000	0.000	0.000	0.000
273	A	290	GLN	0	0.066	0.032	25.173	0.443	0.443	0.000	0.000	0.000	0.000
274	A	291	PHE	0	-0.020	-0.012	25.734	0.184	0.184	0.000	0.000	0.000	0.000
275	A	292	ASN	0	-0.016	-0.007	30.376	0.023	0.023	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.007	0.009	32.373	0.090	0.090	0.000	0.000	0.000	0.000
277	A	294	THR	0	-0.022	-0.032	35.630	0.098	0.098	0.000	0.000	0.000	0.000
278	A	295	PRO	0	0.044	0.019	39.111	-0.127	-0.127	0.000	0.000	0.000	0.000
279	A	296	GLU	-1	-0.839	-0.910	41.603	-7.376	-7.376	0.000	0.000	0.000	0.000
280	A	297	GLU	-1	-0.765	-0.853	36.276	-8.888	-8.888	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.844	-0.913	36.671	-8.516	-8.516	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.853	-0.906	37.961	-7.568	-7.568	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.022	-0.004	38.545	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	301	LEU	0	0.004	-0.003	31.624	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	302	ARG	1	0.754	0.846	35.792	7.909	7.909	0.000	0.000	0.000	0.000
286	A	303	PHE	0	0.012	0.005	37.871	0.012	0.012	0.000	0.000	0.000	0.000
287	A	304	SER	0	0.009	-0.001	34.945	-0.090	-0.090	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.038	0.003	34.471	-0.102	-0.102	0.000	0.000	0.000	0.000
289	A	306	GLU	-1	-0.806	-0.903	35.490	-8.255	-8.255	0.000	0.000	0.000	0.000
290	A	307	GLN	0	-0.065	-0.028	37.312	0.325	0.325	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.018	0.007	31.965	0.058	0.058	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.833	0.903	35.410	8.472	8.472	0.000	0.000	0.000	0.000
293	A	310	LYS	1	0.888	0.955	36.938	7.659	7.659	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.019	-0.009	36.200	0.092	0.092	0.000	0.000	0.000	0.000
295	A	312	LEU	0	-0.006	0.001	32.048	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	313	ASN	0	-0.059	-0.031	36.052	0.005	0.005	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.855	-0.890	39.521	-7.321	-7.321	0.000	0.000	0.000	0.000
298	A	315	VAL	0	-0.011	-0.023	34.525	0.019	0.019	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.825	0.923	34.366	8.935	8.935	0.000	0.000	0.000	0.000
300	A	317	ASN	0	-0.003	0.012	36.432	0.053	0.053	0.000	0.000	0.000	0.000

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