FMO DATABASE

FMODB ID: VR7K1

Calculation Name: 3QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QK7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-20

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	280
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3709259.576662
FMO2-HF: Nuclear repulsion	3602523.325174
FMO2-HF: Total energy	-106736.251488
FMO2-MP2: Total energy	-107050.105623

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:5:ARG)

Summations of interaction energy for fragment #1(A:5: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.
-289.989	-281.019	28.892	-17.728	-20.13	-0.181

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.907

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	7	ASP	-1	-0.894	-0.950	2.123	-73.398	-66.527	4.833	-5.342	-6.362	-0.039
4	A	8	ALA	0	0.013	0.024	3.715	5.971	6.195	0.014	-0.053	-0.185	0.000
5	A	9	ILE	0	-0.018	-0.006	6.397	-3.305	-3.305	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.003	0.001	9.106	2.599	2.599	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.001	0.006	12.371	-0.167	-0.167	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.018	0.012	15.479	0.897	0.897	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.022	-0.020	18.037	0.152	0.152	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.038	0.036	21.726	0.047	0.047	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.020	-0.009	25.046	0.234	0.234	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.739	0.852	27.681	10.330	10.330	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.070	0.034	28.857	-0.236	-0.236	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.005	0.966	30.960	9.012	9.012	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.018	0.022	31.502	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.041	0.020	28.378	0.041	0.041	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.082	-0.032	26.500	-0.687	-0.687	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.015	0.010	28.464	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.070	0.021	28.657	-0.428	-0.428	0.000	0.000	0.000	0.000
20	A	24	THR	0	0.073	0.041	28.182	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.004	0.003	21.998	-0.516	-0.516	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.025	0.010	24.108	-0.622	-0.622	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.823	-0.909	23.969	-12.487	-12.487	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.021	-0.013	20.410	-0.338	-0.338	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.015	-0.006	19.427	-0.819	-0.819	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.029	-0.024	19.011	-0.764	-0.764	0.000	0.000	0.000	0.000
27	A	31	TRP	0	-0.037	-0.034	19.490	-0.836	-0.836	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.025	0.003	14.478	-0.674	-0.674	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.045	0.021	14.936	-1.346	-1.346	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.045	-0.018	15.198	-0.720	-0.720	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.813	-0.900	15.832	-17.320	-17.320	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.019	0.020	9.714	-0.845	-0.845	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.068	0.046	11.264	-1.465	-1.465	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.751	0.855	13.267	16.037	16.037	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.648	0.720	8.961	30.411	30.411	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.023	0.000	9.142	-2.618	-2.618	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.021	0.003	4.609	-2.128	-2.031	-0.001	-0.003	-0.092	0.000
38	A	42	ASP	-1	-0.858	-0.936	8.075	-20.587	-20.587	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.068	-0.038	9.915	-1.607	-1.607	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.001	0.007	11.141	2.047	2.047	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.013	-0.014	13.674	-0.221	-0.221	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.022	-0.023	15.558	0.509	0.509	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.013	0.007	18.699	0.077	0.077	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.829	-0.914	22.341	-13.108	-13.108	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.927	-0.951	23.679	-11.258	-11.258	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.049	-0.043	26.755	0.048	0.048	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.022	-0.027	29.691	0.395	0.395	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.854	-0.884	26.327	-10.477	-10.477	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.912	0.955	25.791	11.478	11.478	0.000	0.000	0.000	0.000
50	A	54	TYR	0	0.009	-0.014	20.163	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.057	0.034	20.372	-0.266	-0.266	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.015	0.006	18.771	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.029	0.016	15.786	-0.824	-0.824	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.013	-0.001	15.510	-1.060	-1.060	0.000	0.000	0.000	0.000
55	A	59	HIS	0	0.013	0.014	15.668	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.018	-0.018	11.495	-0.505	-0.505	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.009	0.001	11.261	-1.777	-1.777	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.870	-0.925	11.483	-16.857	-16.857	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.105	-0.057	11.781	0.160	0.160	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.927	0.963	6.072	29.117	29.117	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.934	0.967	6.916	19.412	19.412	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.011	0.001	7.096	0.779	0.779	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.753	-0.840	1.756	-99.561	-98.795	13.478	-7.252	-6.992	-0.084
64	A	68	ALA	0	-0.011	-0.008	4.940	-0.357	-0.272	-0.001	-0.002	-0.081	0.000
65	A	69	LEU	0	-0.019	-0.020	7.226	2.038	2.038	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.021	0.021	10.955	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.021	-0.012	13.586	0.779	0.779	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.048	0.031	16.972	0.444	0.444	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.019	-0.031	20.262	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.017	0.004	20.847	0.048	0.048	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.042	-0.011	22.929	0.745	0.745	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.048	0.013	25.091	-0.411	-0.411	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.838	-0.922	26.168	-11.543	-11.543	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.788	-0.874	21.547	-13.905	-13.905	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.061	0.017	22.261	-0.515	-0.515	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.811	0.905	19.344	14.280	14.280	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.013	0.006	16.965	-0.945	-0.945	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.053	-0.022	17.923	-0.598	-0.598	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.074	-0.047	16.402	-0.612	-0.612	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.017	0.008	12.816	-0.482	-0.482	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.004	-0.009	14.461	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.909	0.957	16.253	13.914	13.914	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.061	-0.043	14.705	0.412	0.412	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.102	-0.042	12.661	-1.065	-1.065	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.002	0.018	8.954	-1.858	-1.858	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.031	0.008	5.536	2.127	2.127	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.021	-0.016	8.363	0.318	0.318	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.040	0.029	10.957	0.134	0.134	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.027	-0.015	13.032	0.490	0.490	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.021	0.008	16.459	0.054	0.054	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.003	0.016	19.254	0.685	0.685	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.838	0.901	20.670	11.756	11.756	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.011	0.020	22.003	0.660	0.660	0.000	0.000	0.000	0.000
94	A	98	HIS	0	-0.012	0.007	23.370	-0.460	-0.460	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.049	0.024	18.922	-0.355	-0.355	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.011	0.017	22.035	0.275	0.275	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.865	0.919	19.648	13.202	13.202	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.035	0.012	17.781	0.007	0.007	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.003	-0.010	15.404	-0.613	-0.613	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.071	0.060	12.661	0.743	0.743	0.000	0.000	0.000	0.000
101	A	105	TRP	0	-0.035	-0.031	14.620	0.267	0.267	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.002	0.008	17.209	-0.139	-0.139	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.775	-0.877	18.948	-12.283	-12.283	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.040	0.019	22.708	-0.133	-0.133	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.818	-0.900	26.138	-10.184	-10.184	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.010	-0.018	27.171	0.591	0.591	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.015	0.028	30.860	0.153	0.153	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.038	0.009	32.559	0.335	0.335	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.024	0.007	33.157	0.253	0.253	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.016	-0.007	34.679	0.254	0.254	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.008	-0.018	36.875	0.175	0.175	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.021	-0.013	35.875	0.269	0.269	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.010	0.012	39.088	0.226	0.226	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.004	-0.001	41.041	0.221	0.221	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.841	0.908	41.790	7.488	7.488	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.931	0.962	43.225	7.143	7.143	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.011	-0.001	44.962	0.196	0.196	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.023	-0.014	46.043	0.177	0.177	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.913	-0.945	45.490	-6.960	-6.960	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.072	-0.011	47.971	0.137	0.137	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.019	0.007	51.116	0.137	0.137	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.030	-0.002	50.004	0.163	0.163	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.027	-0.006	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.919	0.968	50.959	5.540	5.540	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.070	0.042	45.585	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.012	0.003	46.978	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.002	-0.010	37.268	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.023	0.009	41.593	0.020	0.020	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.032	-0.033	36.793	-0.208	-0.208	0.000	0.000	0.000	0.000
130	A	134	THR	0	0.025	-0.032	34.448	0.044	0.044	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.879	-0.918	36.060	-8.334	-8.334	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.067	-0.031	31.776	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.863	0.918	31.384	9.021	9.021	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.026	0.018	26.172	-0.252	-0.252	0.000	0.000	0.000	0.000
135	A	139	SER	0	0.018	-0.031	25.526	0.359	0.359	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.019	0.014	27.415	0.113	0.113	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.025	-0.008	28.976	0.285	0.285	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.887	-0.943	31.201	-9.285	-9.285	0.000	0.000	0.000	0.000
139	A	143	GLN	0	-0.052	-0.030	26.130	0.282	0.282	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.774	0.887	29.814	10.319	10.319	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.021	-0.001	34.328	0.283	0.283	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.003	-0.003	34.294	0.393	0.393	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.071	0.043	35.594	0.178	0.178	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.039	-0.019	36.925	0.216	0.216	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.004	-0.013	39.996	0.190	0.190	0.000	0.000	0.000	0.000
146	A	150	GLN	0	-0.032	-0.031	36.224	0.173	0.173	0.000	0.000	0.000	0.000
147	A	151	THR	0	0.010	-0.011	39.816	0.102	0.102	0.000	0.000	0.000	0.000
148	A	152	MET	0	-0.033	0.000	42.235	0.145	0.145	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.031	-0.006	44.219	0.185	0.185	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.979	-0.986	42.227	-7.404	-7.404	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.044	-0.033	45.873	0.051	0.051	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.028	0.000	48.738	0.148	0.148	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.040	-0.014	49.135	0.161	0.161	0.000	0.000	0.000	0.000
154	A	158	MET	0	0.006	-0.009	48.929	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.011	0.010	46.079	0.103	0.103	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.005	0.014	49.242	0.059	0.059	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.008	-0.007	50.313	-0.136	-0.136	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.001	0.004	49.183	0.069	0.069	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.009	-0.027	48.157	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.007	0.025	41.108	-0.135	-0.135	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.014	-0.014	43.873	0.101	0.101	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.883	0.928	36.199	8.435	8.435	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.003	-0.004	40.502	0.215	0.215	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.831	-0.897	38.904	-8.417	-8.417	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.010	-0.002	34.831	0.133	0.133	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.066	-0.064	37.000	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.875	0.916	39.589	7.736	7.736	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.011	-0.013	42.488	0.156	0.156	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.010	0.022	42.472	0.163	0.163	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.034	0.009	42.804	0.096	0.096	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.013	0.026	43.862	0.138	0.138	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.040	-0.008	46.701	0.179	0.179	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.008	-0.012	44.847	0.128	0.128	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.047	0.021	46.952	0.100	0.100	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.034	-0.034	49.096	0.169	0.169	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.860	0.933	46.410	6.818	6.818	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.015	0.000	46.977	0.100	0.100	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.004	-0.016	51.505	0.088	0.088	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.038	-0.003	54.558	0.120	0.120	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.061	-0.022	51.878	0.062	0.062	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.958	-0.977	56.421	-5.183	-5.183	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.019	-0.011	56.641	0.076	0.076	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.026	0.041	54.759	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.047	-0.020	50.378	0.053	0.053	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.034	-0.040	52.711	0.054	0.054	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.016	0.010	48.228	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.040	-0.016	44.983	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	ILE	0	0.035	0.027	40.162	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.013	-0.015	39.386	0.095	0.095	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.762	-0.846	35.224	-8.966	-8.966	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.035	-0.011	34.200	-0.330	-0.330	0.000	0.000	0.000	0.000
192	A	196	ASN	0	0.121	0.079	34.529	0.246	0.246	0.000	0.000	0.000	0.000
193	A	197	MET	0	0.007	0.006	35.723	0.276	0.276	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.036	-0.017	38.145	0.236	0.236	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.059	0.025	39.877	0.233	0.233	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.733	-0.841	41.276	-7.208	-7.208	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.007	0.015	43.016	0.201	0.201	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.030	-0.032	44.306	0.204	0.204	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.042	0.023	45.629	0.182	0.182	0.000	0.000	0.000	0.000
200	A	204	SER	0	0.030	0.004	46.637	0.197	0.197	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.052	-0.029	49.034	0.164	0.164	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.011	-0.010	49.002	0.144	0.144	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.867	-0.928	51.363	-6.004	-6.004	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.793	0.899	52.243	6.277	6.277	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.036	-0.013	55.053	0.127	0.127	0.000	0.000	0.000	0.000
206	A	210	GLY	0	-0.015	0.002	56.436	0.105	0.105	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.063	-0.042	54.745	0.055	0.055	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.010	0.007	48.335	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	213	GLY	0	0.052	0.031	51.739	0.040	0.040	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.025	0.011	52.590	0.106	0.106	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.923	-0.963	55.139	-5.559	-5.559	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.033	0.009	55.515	0.076	0.076	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.062	-0.026	50.585	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	218	SER	0	0.004	0.009	48.879	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.060	-0.036	44.141	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	220	ILE	0	0.005	0.016	40.504	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.016	0.009	39.618	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.005	-0.012	31.370	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.862	-0.919	31.514	-10.195	-10.195	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.003	0.004	34.591	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.011	-0.009	38.256	0.100	0.100	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.047	-0.023	36.861	-0.194	-0.194	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.893	-0.947	35.065	-9.025	-9.025	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.932	-0.963	38.227	-8.126	-8.126	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.048	-0.044	40.675	0.244	0.244	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.061	-0.038	42.965	0.047	0.047	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.005	0.005	46.218	0.191	0.191	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.925	-0.942	46.723	-6.736	-6.736	0.000	0.000	0.000	0.000
229	A	233	ILE	0	-0.026	-0.027	47.474	0.116	0.116	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.033	0.022	44.661	-0.165	-0.165	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.004	0.002	42.541	0.083	0.083	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.004	-0.029	42.138	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	237	PRO	0	-0.007	0.011	37.205	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.010	0.002	34.192	0.023	0.023	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.000	-0.006	32.274	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.022	-0.034	28.071	-0.399	-0.399	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.033	-0.001	25.736	-0.417	-0.417	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.056	0.039	26.894	-0.220	-0.220	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.905	0.944	24.332	11.895	11.895	0.000	0.000	0.000	0.000
240	A	244	THR	0	0.002	0.000	22.496	-0.675	-0.675	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.023	-0.003	21.452	-0.968	-0.968	0.000	0.000	0.000	0.000
242	A	246	VAL	0	0.033	0.008	20.779	-0.658	-0.658	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.033	0.012	18.288	-0.861	-0.861	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.884	0.933	16.645	15.593	15.593	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.014	-0.007	15.951	-0.773	-0.773	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.004	-0.008	13.937	-1.123	-1.123	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.000	-0.002	12.196	-1.749	-1.749	0.000	0.000	0.000	0.000
248	A	252	SER	0	0.004	-0.003	11.058	-1.988	-1.988	0.000	0.000	0.000	0.000
249	A	253	MET	0	-0.037	-0.002	10.849	-0.860	-0.860	0.000	0.000	0.000	0.000
250	A	254	ILE	0	-0.009	0.009	7.278	-1.419	-1.419	0.000	0.000	0.000	0.000
251	A	255	CYM	-1	-0.679	-0.739	6.372	-40.510	-40.510	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.879	-0.950	5.725	-31.239	-31.239	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.055	-0.022	6.644	-0.221	-0.221	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.056	-0.029	2.148	-5.610	-4.294	2.737	-1.090	-2.963	0.002
255	A	259	GLY	0	-0.004	0.007	1.877	-28.895	-29.338	7.833	-3.983	-3.406	-0.060
256	A	260	GLY	0	-0.060	-0.020	4.528	3.299	3.353	-0.001	-0.003	-0.049	0.000
257	A	261	LYS	1	0.788	0.902	6.063	27.173	27.173	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.828	-0.918	9.552	-18.906	-18.906	0.000	0.000	0.000	0.000
259	A	263	PRO	0	0.009	-0.013	11.746	0.499	0.499	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.860	0.931	13.777	15.106	15.106	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.837	-0.913	13.388	-19.708	-19.708	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.026	0.001	9.964	0.439	0.439	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.070	-0.044	14.664	0.645	0.645	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.001	0.010	17.176	0.760	0.760	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.012	-0.003	19.795	0.030	0.030	0.000	0.000	0.000	0.000
266	A	270	TRP	0	-0.028	-0.021	20.860	0.213	0.213	0.000	0.000	0.000	0.000
267	A	271	GLN	0	0.018	-0.022	25.330	-0.145	-0.145	0.000	0.000	0.000	0.000
268	A	272	PRO	0	-0.069	-0.010	29.063	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.928	-0.958	31.386	-9.198	-9.198	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.028	-0.026	34.703	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.010	0.004	38.181	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.911	-0.969	39.712	-7.236	-7.236	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.033	-0.035	42.800	-0.157	-0.157	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.972	-0.974	45.419	-6.347	-6.347	0.000	0.000	0.000	0.000
275	A	279	THR	0	-0.042	-0.031	46.531	0.170	0.170	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.792	-0.854	46.159	-7.012	-7.012	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.072	0.047	48.258	0.022	0.022	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.025	-0.025	51.779	-0.042	-0.042	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.040	-0.023	53.872	0.085	0.085	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.843	0.918	55.285	5.594	5.594	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:5:ARG)