FMO DATABASE

FMODB ID: R9QL8

Calculation Name: 5MU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MU7

Chain ID: A

ChEMBL ID:

UniProt ID: G0S6I4

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5523495.644575
FMO2-HF: Nuclear repulsion	5376356.817739
FMO2-HF: Total energy	-147138.826836
FMO2-MP2: Total energy	-147570.002968

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:20:PRO)

Summations of interaction energy for fragment #1(A:20:PRO)

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.
-9.784	-4.743	0.324	-2.006	-3.359	0.008

Interaction energy analysis for fragmet #1(A:20:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.008

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	22	LEU	0	-0.004	-0.004	2.496	-3.228	0.136	0.276	-1.520	-2.121	0.006
4	A	23	GLN	0	0.024	0.009	3.215	-2.994	-1.611	0.049	-0.456	-0.976	0.002
5	A	24	GLU	-1	-0.807	-0.873	4.838	-1.285	-0.991	-0.001	-0.030	-0.262	0.000
6	A	25	LEU	0	-0.033	-0.009	6.597	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	26	LYS	1	0.872	0.921	7.210	-1.426	-1.426	0.000	0.000	0.000	0.000
8	A	27	THR	0	-0.010	-0.013	8.301	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	28	GLN	0	0.015	0.002	10.143	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.029	-0.018	12.355	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.849	-0.927	12.823	0.354	0.354	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.842	0.922	14.047	-0.261	-0.261	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.032	0.047	16.739	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	33	ASN	0	0.002	0.004	18.394	0.016	0.016	0.000	0.000	0.000	0.000
15	A	34	ASP	-1	-0.731	-0.881	21.026	0.147	0.147	0.000	0.000	0.000	0.000
16	A	35	GLU	-1	-0.900	-0.935	22.489	0.081	0.081	0.000	0.000	0.000	0.000
17	A	36	THR	0	0.024	-0.020	18.202	0.013	0.013	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.864	0.953	17.184	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	38	ILE	0	-0.015	-0.002	17.624	0.023	0.023	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.757	-0.868	17.609	0.113	0.113	0.000	0.000	0.000	0.000
21	A	40	THR	0	-0.031	-0.018	12.252	0.003	0.003	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.003	-0.002	13.372	0.059	0.059	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.825	0.902	15.293	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	43	ARG	1	0.910	0.971	11.293	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	44	ILE	0	0.023	0.009	10.306	0.015	0.015	0.000	0.000	0.000	0.000
26	A	45	LEU	0	-0.004	-0.005	11.715	0.005	0.005	0.000	0.000	0.000	0.000
27	A	46	THR	0	-0.012	-0.010	13.740	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	47	ILE	0	-0.005	0.001	7.492	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	48	MET	0	-0.044	-0.023	10.965	0.004	0.004	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.050	-0.024	12.336	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	50	ASN	0	-0.066	-0.041	13.367	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.025	0.024	13.137	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.910	-0.947	6.093	0.679	0.679	0.000	0.000	0.000	0.000
34	A	53	PRO	0	0.000	0.003	9.612	0.077	0.077	0.000	0.000	0.000	0.000
35	A	54	LEU	0	0.066	0.030	5.439	0.113	0.113	0.000	0.000	0.000	0.000
36	A	55	HIS	0	0.022	-0.013	8.084	0.058	0.058	0.000	0.000	0.000	0.000
37	A	56	GLY	0	-0.002	0.000	8.023	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	57	LEU	0	-0.012	-0.008	8.342	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	58	LEU	0	0.004	0.035	10.889	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	59	MET	0	0.070	0.022	14.129	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	60	HIS	0	-0.044	-0.042	12.076	0.013	0.013	0.000	0.000	0.000	0.000
42	A	61	ILE	0	0.027	0.010	13.063	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.005	-0.001	16.220	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.910	0.959	14.732	-0.381	-0.381	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.042	-0.018	15.046	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.021	0.007	16.931	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	66	MET	0	-0.016	0.011	19.999	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	67	PRO	0	-0.022	-0.004	21.914	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	68	SER	0	-0.034	-0.034	23.085	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.841	0.906	25.112	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	70	SER	0	0.015	0.023	24.830	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	71	LYS	1	0.928	0.949	26.015	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.010	0.000	25.182	0.004	0.004	0.000	0.000	0.000	0.000
54	A	73	LEU	0	0.009	0.022	19.231	0.007	0.007	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.859	0.912	21.957	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	75	LYS	1	0.935	0.967	24.100	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.010	0.016	19.091	0.002	0.002	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.009	0.004	19.209	0.019	0.019	0.000	0.000	0.000	0.000
59	A	78	TYR	0	-0.035	-0.044	20.486	0.009	0.009	0.000	0.000	0.000	0.000
60	A	79	PHE	0	0.021	0.007	20.439	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	80	TYR	0	0.034	0.009	13.267	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	81	TYR	0	0.011	-0.025	18.035	0.016	0.016	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.814	-0.888	20.540	0.111	0.111	0.000	0.000	0.000	0.000
64	A	83	ILE	0	0.012	0.007	15.514	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	CYS	0	-0.075	0.006	15.767	0.001	0.001	0.000	0.000	0.000	0.000
66	A	85	PRO	0	0.024	0.010	13.870	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.888	0.922	17.087	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.033	0.032	19.640	0.000	0.000	0.000	0.000	0.000	0.000
69	A	88	ASP	-1	-0.823	-0.921	17.956	0.158	0.158	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.023	-0.014	17.783	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.011	0.004	19.264	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.015	0.022	21.954	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	92	LYS	1	0.845	0.910	23.011	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	93	LEU	0	0.045	0.030	22.398	0.017	0.017	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.825	0.930	14.286	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	95	GLN	0	0.053	0.019	20.569	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.870	-0.950	16.729	0.273	0.273	0.000	0.000	0.000	0.000
78	A	97	PHE	0	0.016	-0.025	18.490	0.000	0.000	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.054	0.046	22.620	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.035	-0.019	21.579	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	100	VAL	0	-0.009	-0.009	21.091	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	101	CYS	0	0.004	0.010	24.253	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	102	ASN	0	0.031	0.023	27.719	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	103	GLY	0	-0.003	0.004	26.542	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	104	ILE	0	0.017	0.004	25.505	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	105	ARG	1	0.861	0.919	28.700	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	106	ASN	0	-0.007	-0.009	30.332	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	107	ASP	-1	-0.790	-0.859	28.081	0.114	0.114	0.000	0.000	0.000	0.000
89	A	108	LEU	0	0.008	0.000	31.656	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	109	GLN	0	0.014	0.007	34.256	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	110	HIS	0	0.015	0.028	31.833	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	111	PRO	0	0.005	0.001	35.636	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	112	ASN	0	-0.024	0.002	34.492	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	GLU	-1	-0.727	-0.882	35.724	0.061	0.061	0.000	0.000	0.000	0.000
95	A	114	TYR	0	-0.016	-0.010	34.530	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	ILE	0	-0.094	-0.036	29.861	0.004	0.004	0.000	0.000	0.000	0.000
97	A	116	ARG	1	0.892	0.960	32.124	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	117	GLY	0	0.035	0.010	33.992	0.001	0.001	0.000	0.000	0.000	0.000
99	A	118	ASN	0	-0.028	-0.017	27.597	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	119	THR	0	0.015	-0.001	29.102	0.003	0.003	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.017	0.008	30.381	0.002	0.002	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.875	0.932	31.101	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	122	PHE	0	-0.016	-0.010	23.840	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.026	0.001	28.512	0.002	0.002	0.000	0.000	0.000	0.000
105	A	124	CYS	0	-0.046	-0.001	30.722	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.801	0.893	26.064	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.032	0.000	25.465	0.005	0.005	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.861	0.916	27.584	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.843	-0.901	25.766	0.102	0.102	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.068	0.016	28.458	0.002	0.002	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.883	-0.948	27.740	0.106	0.106	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.078	-0.049	24.092	0.006	0.006	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.030	-0.020	28.541	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	GLU	-1	-0.877	-0.937	32.000	0.069	0.069	0.000	0.000	0.000	0.000
115	A	134	PRO	0	-0.015	-0.002	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.030	-0.025	29.858	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.040	0.033	34.364	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	137	SER	0	0.011	0.007	37.635	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	138	SER	0	-0.031	-0.037	36.036	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	139	VAL	0	-0.005	0.000	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.859	0.900	37.948	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.033	0.022	41.168	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	142	CYS	0	-0.123	-0.056	38.574	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.003	0.001	41.024	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.874	-0.936	43.863	0.039	0.039	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.022	0.002	40.968	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	ARG	1	1.013	0.988	44.291	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	147	HIS	0	0.005	0.013	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	148	ALA	0	0.097	0.040	43.234	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	TYR	0	-0.027	-0.005	35.040	0.003	0.003	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.024	-0.005	38.469	0.003	0.003	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.850	0.920	39.539	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.882	0.928	40.282	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.068	-0.030	35.788	0.002	0.002	0.000	0.000	0.000	0.000
135	A	154	ALA	0	0.008	0.006	37.284	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	VAL	0	0.032	0.022	39.050	0.001	0.001	0.000	0.000	0.000	0.000
137	A	156	PHE	0	0.010	0.009	37.199	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.013	-0.013	35.377	0.001	0.001	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.005	-0.008	36.472	0.001	0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.053	0.032	39.438	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	SER	0	-0.027	-0.009	33.700	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	ILE	0	0.024	0.004	34.353	0.002	0.002	0.000	0.000	0.000	0.000
143	A	162	TYR	0	0.009	0.003	36.275	0.000	0.000	0.000	0.000	0.000	0.000
144	A	163	GLN	0	-0.037	-0.035	37.349	0.001	0.001	0.000	0.000	0.000	0.000
145	A	164	HIS	0	-0.087	-0.051	33.366	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.004	0.001	34.302	0.002	0.002	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.057	0.034	36.384	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	SER	0	-0.022	-0.014	38.385	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.029	-0.006	34.364	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.053	-0.031	39.086	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.055	0.028	41.746	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.767	-0.849	44.721	0.044	0.044	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.004	-0.001	42.714	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	ALA	0	0.035	0.009	44.749	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ASP	-1	-0.790	-0.879	47.484	0.032	0.032	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.027	-0.002	44.585	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	ILE	0	-0.033	-0.021	42.811	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.010	0.009	47.129	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	THR	0	0.016	-0.005	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.068	-0.042	45.047	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.063	-0.030	48.929	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.953	-0.960	50.692	0.027	0.027	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.018	0.021	52.849	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.789	-0.866	47.655	0.039	0.039	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.007	-0.011	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.705	-0.836	45.705	0.038	0.038	0.000	0.000	0.000	0.000
167	A	186	PRO	0	0.084	0.031	48.977	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	THR	0	-0.057	-0.054	43.204	0.001	0.001	0.000	0.000	0.000	0.000
169	A	188	CYS	0	-0.108	-0.040	44.717	0.002	0.002	0.000	0.000	0.000	0.000
170	A	189	LYS	1	0.903	0.951	45.750	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	190	ARG	1	0.917	0.975	42.049	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	191	ASN	0	-0.030	-0.029	40.249	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	192	GLY	0	0.061	0.016	43.871	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	PHE	0	0.047	0.030	45.998	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.012	0.021	43.667	0.000	0.000	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.021	-0.009	42.531	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	LEU	0	0.012	0.020	43.648	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	SER	0	-0.001	-0.021	46.982	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.106	-0.059	42.469	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	ILE	0	-0.051	-0.025	42.368	0.001	0.001	0.000	0.000	0.000	0.000
181	A	200	SER	0	-0.040	-0.028	45.238	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	HIS	0	0.023	-0.004	49.104	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.811	-0.903	51.297	0.028	0.028	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.842	0.915	50.722	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	204	ALA	0	0.016	0.021	50.285	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.002	-0.001	52.362	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	SER	0	-0.058	-0.042	55.751	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	TYR	0	-0.002	-0.004	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.032	0.013	54.678	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.012	-0.008	56.734	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	210	THR	0	-0.088	-0.058	58.239	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.022	0.012	56.232	0.000	0.000	0.000	0.000	0.000	0.000
193	A	212	PHE	0	-0.017	0.000	59.623	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.782	-0.886	61.029	0.018	0.018	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.032	-0.008	61.226	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.010	0.015	56.689	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	PRO	0	-0.012	-0.013	58.415	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.063	-0.025	60.054	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.006	0.015	54.981	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.901	-0.965	51.875	0.026	0.026	0.000	0.000	0.000	0.000
201	A	220	GLU	-1	-0.824	-0.871	49.602	0.027	0.027	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.043	-0.038	45.285	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.060	-0.025	48.286	0.002	0.002	0.000	0.000	0.000	0.000
204	A	223	GLN	0	0.065	0.020	50.520	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	LEU	0	-0.015	0.001	47.980	0.000	0.000	0.000	0.000	0.000	0.000
206	A	225	VAL	0	0.007	0.003	45.909	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	GLU	-1	-0.877	-0.950	48.997	0.026	0.026	0.000	0.000	0.000	0.000
208	A	227	ILE	0	0.002	-0.002	52.599	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.968	-0.984	45.669	0.032	0.032	0.000	0.000	0.000	0.000
210	A	229	PHE	0	-0.038	-0.026	50.166	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	ILE	0	0.023	0.009	51.509	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	ARG	1	0.811	0.881	48.747	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.877	0.961	48.320	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.690	-0.810	52.491	0.022	0.022	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.022	-0.009	55.611	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	235	LEU	0	-0.033	-0.021	53.874	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	HIS	0	-0.069	-0.035	51.334	0.000	0.000	0.000	0.000	0.000	0.000
218	A	237	ASN	0	-0.037	-0.016	56.477	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	238	PRO	0	0.031	0.019	59.877	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	0.006	-0.010	61.976	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	ASN	0	-0.022	-0.016	59.797	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.871	0.945	59.795	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	242	PRO	0	-0.007	-0.009	62.629	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.892	0.956	60.910	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	244	TYR	0	-0.044	-0.053	58.523	0.000	0.000	0.000	0.000	0.000	0.000
226	A	245	LEU	0	-0.015	-0.005	61.512	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.762	0.867	63.444	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	247	LEU	0	0.047	0.029	59.082	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ILE	0	-0.022	-0.020	57.783	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	PHE	0	-0.004	-0.018	60.749	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.864	-0.935	63.358	0.016	0.016	0.000	0.000	0.000	0.000
232	A	251	LEU	0	-0.043	-0.021	57.272	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.030	-0.013	59.408	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.855	-0.913	61.165	0.015	0.015	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.028	-0.003	57.369	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ASN	0	0.011	-0.005	56.699	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	THR	0	-0.004	0.001	52.831	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	SER	0	-0.028	-0.060	52.692	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	THR	0	-0.051	-0.050	48.685	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	VAL	0	0.035	0.017	51.578	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	VAL	0	0.027	0.031	53.988	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	TYR	0	0.038	0.023	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.804	-0.880	49.784	0.024	0.024	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.005	0.024	53.184	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.033	0.017	56.803	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	SER	0	-0.037	-0.037	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	SER	0	-0.032	-0.037	54.174	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	LEU	0	-0.023	0.001	55.846	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	THR	0	-0.012	-0.015	58.040	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	ALA	0	-0.028	0.007	55.043	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	LEU	0	-0.042	-0.013	56.346	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.034	-0.027	59.441	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	272	ASN	0	0.077	0.051	62.675	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ASN	0	0.006	0.005	64.209	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	PRO	0	0.073	0.031	66.537	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	VAL	0	0.013	0.003	68.161	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.015	0.003	64.279	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	VAL	0	0.034	0.016	62.899	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.811	0.891	63.775	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	279	ALA	0	0.012	0.014	65.182	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.014	0.007	59.989	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	ALA	0	-0.005	-0.003	60.710	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.025	0.009	62.079	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	LYS	1	0.787	0.879	59.915	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	284	PHE	0	-0.017	-0.022	54.980	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	ILE	0	0.011	0.002	58.675	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	GLU	-1	-0.847	-0.921	61.251	0.014	0.014	0.000	0.000	0.000	0.000
268	A	287	LEU	0	-0.035	-0.011	54.984	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.024	0.012	57.087	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	ILE	0	-0.025	-0.001	58.290	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.824	0.905	56.452	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	291	GLU	-1	-0.790	-0.861	53.247	0.018	0.018	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.002	-0.005	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	ASP	-1	-0.831	-0.900	47.982	0.017	0.017	0.000	0.000	0.000	0.000
275	A	294	ASN	0	0.096	0.031	51.313	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	ASN	0	-0.042	-0.028	47.283	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	296	VAL	0	0.004	0.003	49.042	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.811	0.904	50.970	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	298	LEU	0	0.024	0.010	51.388	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ILE	0	-0.036	-0.009	47.350	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	VAL	0	-0.024	-0.019	51.819	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	LEU	0	0.028	0.009	54.885	0.000	0.000	0.000	0.000	0.000	0.000
283	A	302	ASP	-1	-0.894	-0.936	53.076	0.013	0.013	0.000	0.000	0.000	0.000
284	A	303	ARG	1	0.867	0.944	49.445	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	304	VAL	0	0.009	0.007	56.243	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	ASP	-1	-0.778	-0.872	58.167	0.009	0.009	0.000	0.000	0.000	0.000
287	A	306	GLN	0	-0.019	-0.004	54.618	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	LEU	0	-0.023	-0.006	58.099	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ARG	1	0.766	0.845	60.869	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	309	GLN	0	-0.018	-0.021	57.940	0.000	0.000	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.794	0.898	56.952	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	311	ASN	0	-0.096	-0.053	62.971	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.752	-0.875	65.582	0.009	0.009	0.000	0.000	0.000	0.000
294	A	313	GLY	0	-0.004	0.018	67.978	0.000	0.000	0.000	0.000	0.000	0.000
295	A	314	ILE	0	-0.079	-0.043	68.025	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	LEU	0	0.018	-0.002	63.893	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	ASP	-1	-0.792	-0.886	68.374	0.008	0.008	0.000	0.000	0.000	0.000
298	A	317	ASP	-1	-0.886	-0.925	71.018	0.008	0.008	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.009	-0.005	65.951	0.000	0.000	0.000	0.000	0.000	0.000
300	A	319	ILE	0	-0.011	0.010	67.931	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	MET	0	-0.016	-0.009	68.481	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	GLU	-1	-0.797	-0.858	66.513	0.010	0.010	0.000	0.000	0.000	0.000
303	A	322	ILE	0	-0.008	-0.003	63.038	0.000	0.000	0.000	0.000	0.000	0.000
304	A	323	LEU	0	0.007	-0.008	64.343	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	ARG	1	0.796	0.867	65.787	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.002	0.017	59.610	0.000	0.000	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.019	0.004	61.392	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	SER	0	-0.077	-0.042	63.460	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	-0.002	0.000	56.858	0.000	0.000	0.000	0.000	0.000	0.000
310	A	329	PRO	0	-0.019	-0.035	58.250	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	ASP	-1	-0.876	-0.924	53.527	0.010	0.010	0.000	0.000	0.000	0.000
312	A	331	ILE	0	0.043	0.012	55.819	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.793	-0.882	53.194	0.008	0.008	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.062	-0.028	54.673	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	ARG	1	0.815	0.913	56.940	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.757	0.868	56.085	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.932	0.966	55.073	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.008	0.000	58.737	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.018	-0.026	61.587	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.917	-0.963	58.643	0.008	0.008	0.000	0.000	0.000	0.000
321	A	340	ILE	0	-0.003	-0.003	59.010	0.000	0.000	0.000	0.000	0.000	0.000
322	A	341	ALA	0	-0.010	-0.006	63.313	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	LEU	0	0.002	-0.023	66.391	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	GLU	-1	-0.868	-0.900	63.896	0.007	0.007	0.000	0.000	0.000	0.000
325	A	344	MET	0	-0.012	-0.008	66.113	0.000	0.000	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.036	0.006	69.279	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.017	0.000	72.016	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	SER	0	-0.006	-0.019	75.127	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	LYS	1	0.861	0.930	75.924	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	349	ASN	0	0.031	0.010	72.955	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	VAL	0	0.036	0.029	75.349	0.000	0.000	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.917	-0.959	76.432	0.005	0.005	0.000	0.000	0.000	0.000
333	A	352	GLU	-1	-0.901	-0.954	76.071	0.007	0.007	0.000	0.000	0.000	0.000
334	A	353	VAL	0	0.030	0.012	71.309	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	VAL	0	0.008	-0.003	73.353	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.043	-0.019	75.332	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.016	0.003	69.479	0.000	0.000	0.000	0.000	0.000	0.000
338	A	357	LEU	0	0.033	0.007	68.926	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.976	0.987	71.893	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.947	0.994	73.792	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.772	-0.854	67.794	0.007	0.007	0.000	0.000	0.000	0.000
342	A	361	LEU	0	0.011	0.010	70.048	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	SER	0	-0.032	-0.020	71.426	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	LYS	1	0.835	0.902	68.729	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	364	THR	0	-0.085	-0.042	67.413	0.000	0.000	0.000	0.000	0.000	0.000
346	A	365	VAL	0	-0.043	-0.018	69.114	0.000	0.000	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.889	-0.950	71.683	0.004	0.004	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.042	-0.028	67.804	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.802	-0.884	61.698	0.006	0.006	0.000	0.000	0.000	0.000
350	A	369	TYR	0	-0.004	0.023	64.690	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.872	-0.932	62.921	0.003	0.003	0.000	0.000	0.000	0.000
352	A	371	LYS	1	0.834	0.896	58.410	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	372	ASN	0	-0.014	-0.012	61.317	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	SER	0	0.002	-0.011	63.097	0.000	0.000	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.832	-0.906	58.309	0.005	0.005	0.000	0.000	0.000	0.000
356	A	375	TYR	0	0.009	-0.030	62.504	0.000	0.000	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.881	0.937	63.918	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	377	GLN	0	0.016	0.001	65.167	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.011	0.015	61.368	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	LEU	0	0.017	0.023	65.330	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	ILE	0	-0.029	-0.015	68.346	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	HIS	0	0.022	0.009	65.732	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.007	-0.016	66.925	0.000	0.000	0.000	0.000	0.000	0.000
364	A	383	ILE	0	-0.020	-0.013	69.232	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	HIS	0	-0.003	0.006	71.178	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	GLN	0	0.000	-0.008	68.298	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	CYS	0	-0.051	-0.026	71.602	0.000	0.000	0.000	0.000	0.000	0.000
368	A	387	ALA	0	-0.030	-0.010	73.850	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	VAL	0	-0.044	-0.028	73.640	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LYS	1	0.787	0.899	70.334	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	390	PHE	0	-0.014	0.001	75.230	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:PRO)