FMO DATABASE

FMODB ID: Z67ZN

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5513098.385663
FMO2-HF: Nuclear repulsion	5365960.494433
FMO2-HF: Total energy	-147137.89123
FMO2-MP2: Total energy	-147569.299815

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.
-10.88	-5.404	0.791	-2.354	-3.913	0.011

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 : 0.016 / q_NPA : 0.001

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	0.003	0.001	2.363	-3.586	0.227	0.761	-1.855	-2.719	0.008
4	A	23	GLN	0	0.028	0.022	3.676	-3.269	-1.923	0.031	-0.466	-0.911	0.003
5	A	24	GLU	-1	-0.784	-0.864	5.269	-1.262	-0.945	-0.001	-0.033	-0.283	0.000
6	A	25	LEU	0	-0.028	-0.013	7.186	-0.275	-0.275	0.000	0.000	0.000	0.000
7	A	26	LYS	1	0.853	0.905	6.764	-1.330	-1.330	0.000	0.000	0.000	0.000
8	A	27	THR	0	-0.010	-0.022	8.717	-0.268	-0.268	0.000	0.000	0.000	0.000
9	A	28	GLN	0	-0.003	0.008	10.202	-0.192	-0.192	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.041	-0.024	11.983	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.891	-0.932	12.745	0.463	0.463	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.927	0.956	15.131	-0.290	-0.290	0.000	0.000	0.000	0.000
13	A	32	GLY	0	0.021	0.041	17.147	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	33	ASN	0	0.031	0.024	18.715	0.002	0.002	0.000	0.000	0.000	0.000
15	A	34	ASP	-1	-0.804	-0.897	21.083	0.163	0.163	0.000	0.000	0.000	0.000
16	A	35	GLU	-1	-0.946	-0.968	22.349	0.111	0.111	0.000	0.000	0.000	0.000
17	A	36	THR	0	0.048	-0.009	18.328	0.013	0.013	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.852	0.934	17.380	-0.222	-0.222	0.000	0.000	0.000	0.000
19	A	38	ILE	0	-0.026	-0.005	17.859	0.019	0.019	0.000	0.000	0.000	0.000
20	A	39	GLU	-1	-0.781	-0.873	17.873	0.135	0.135	0.000	0.000	0.000	0.000
21	A	40	THR	0	-0.031	-0.031	12.571	0.001	0.001	0.000	0.000	0.000	0.000
22	A	41	MET	0	-0.017	-0.013	13.992	0.047	0.047	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.855	0.918	15.785	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	43	ARG	1	0.929	0.972	11.846	-0.228	-0.228	0.000	0.000	0.000	0.000
25	A	44	ILE	0	0.012	0.004	10.749	0.012	0.012	0.000	0.000	0.000	0.000
26	A	45	LEU	0	-0.013	-0.007	12.268	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	46	THR	0	-0.015	-0.009	14.163	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	47	ILE	0	-0.018	-0.007	7.891	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	48	MET	0	-0.044	-0.017	11.295	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.040	-0.014	12.651	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	50	ASN	0	-0.070	-0.044	13.525	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.010	0.010	12.835	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.919	-0.944	6.300	0.436	0.436	0.000	0.000	0.000	0.000
34	A	53	PRO	0	-0.023	-0.010	9.808	0.062	0.062	0.000	0.000	0.000	0.000
35	A	54	LEU	0	0.064	0.019	6.069	0.100	0.100	0.000	0.000	0.000	0.000
36	A	55	HIS	0	0.070	0.023	7.642	0.012	0.012	0.000	0.000	0.000	0.000
37	A	56	GLY	0	-0.027	-0.015	7.332	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	57	LEU	0	0.018	0.000	7.978	0.035	0.035	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.010	0.030	10.120	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	59	MET	0	0.070	0.019	13.365	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	60	HIS	0	-0.047	-0.044	11.514	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	61	ILE	0	0.011	0.008	12.927	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.004	-0.005	15.655	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	63	ARG	1	0.933	0.976	15.076	-0.359	-0.359	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.029	-0.015	14.965	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.022	0.007	16.762	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	66	MET	0	-0.012	0.015	19.598	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	67	PRO	0	-0.057	-0.023	21.375	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	68	SER	0	-0.033	-0.027	23.057	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.957	0.958	24.896	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	70	SER	0	0.007	0.020	25.272	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	71	LYS	1	0.932	0.944	26.349	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.005	-0.008	26.077	0.003	0.003	0.000	0.000	0.000	0.000
54	A	73	LEU	0	0.032	0.025	19.623	0.005	0.005	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.846	0.914	22.405	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	75	LYS	1	0.935	0.962	24.199	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	76	LEU	0	0.017	0.024	19.679	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.006	0.006	19.087	0.012	0.012	0.000	0.000	0.000	0.000
59	A	78	TYR	0	-0.030	-0.045	20.434	0.006	0.006	0.000	0.000	0.000	0.000
60	A	79	PHE	0	0.015	0.011	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	80	TYR	0	0.049	0.010	12.988	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	81	TYR	0	-0.013	-0.025	18.200	0.009	0.009	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.812	-0.897	20.406	0.096	0.096	0.000	0.000	0.000	0.000
64	A	83	ILE	0	-0.002	0.006	16.096	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	84	CYS	0	-0.080	0.001	15.408	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	85	PRO	0	0.021	0.011	14.368	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.887	0.920	17.384	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.011	0.019	19.891	0.001	0.001	0.000	0.000	0.000	0.000
69	A	88	ASP	-1	-0.867	-0.936	17.969	0.099	0.099	0.000	0.000	0.000	0.000
70	A	89	SER	0	-0.003	-0.006	17.659	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	90	GLN	0	-0.024	-0.005	19.267	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.031	0.023	22.347	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	92	LYS	1	0.867	0.928	23.123	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	93	LEU	0	0.045	0.030	22.354	0.011	0.011	0.000	0.000	0.000	0.000
75	A	94	LYS	1	0.889	0.952	13.954	-0.238	-0.238	0.000	0.000	0.000	0.000
76	A	95	GLN	0	0.075	0.027	20.490	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.866	-0.949	16.167	0.221	0.221	0.000	0.000	0.000	0.000
78	A	97	PHE	0	-0.002	-0.025	18.340	0.003	0.003	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.079	0.051	22.416	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	99	LEU	0	-0.030	-0.022	21.018	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	100	VAL	0	-0.012	-0.002	20.597	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	101	CYS	0	0.003	0.020	23.534	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	102	ASN	0	0.029	0.018	27.178	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	103	GLY	0	0.007	0.010	25.863	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	104	ILE	0	0.008	-0.006	25.216	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	105	ARG	1	0.905	0.931	28.355	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	106	ASN	0	-0.025	-0.011	29.459	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	107	ASP	-1	-0.814	-0.869	27.735	0.111	0.111	0.000	0.000	0.000	0.000
89	A	108	LEU	0	0.003	0.002	31.269	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	109	GLN	0	-0.020	-0.012	33.946	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	110	HIS	0	0.008	0.023	31.572	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	111	PRO	0	0.019	0.002	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	112	ASN	0	-0.021	0.004	34.766	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	GLU	-1	-0.768	-0.901	36.186	0.059	0.059	0.000	0.000	0.000	0.000
95	A	114	TYR	0	0.010	-0.002	34.650	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	ILE	0	-0.084	-0.018	29.939	0.003	0.003	0.000	0.000	0.000	0.000
97	A	116	ARG	1	0.950	0.991	32.258	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	117	GLY	0	0.023	0.010	34.161	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	ASN	0	-0.031	-0.032	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	119	THR	0	0.009	-0.009	29.214	0.004	0.004	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.021	0.008	30.625	0.001	0.001	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.885	0.940	31.479	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	122	PHE	0	-0.018	-0.007	23.865	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.030	0.018	28.826	0.001	0.001	0.000	0.000	0.000	0.000
105	A	124	CYS	0	-0.041	0.007	30.671	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.806	0.882	26.598	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.047	-0.011	25.206	0.003	0.003	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.888	0.931	27.227	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.856	-0.911	25.675	0.073	0.073	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.090	0.025	28.102	0.004	0.004	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.918	-0.959	28.021	0.077	0.077	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.084	-0.049	23.937	0.006	0.006	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.022	-0.019	28.363	0.001	0.001	0.000	0.000	0.000	0.000
114	A	133	GLU	-1	-0.883	-0.933	31.613	0.055	0.055	0.000	0.000	0.000	0.000
115	A	134	PRO	0	-0.028	-0.011	30.258	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.052	-0.035	29.154	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	LEU	0	0.047	0.040	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	137	SER	0	0.007	0.006	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	138	SER	0	0.002	-0.020	35.551	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	139	VAL	0	0.001	-0.003	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.852	0.888	37.640	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.013	0.017	40.698	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	142	CYS	0	-0.111	-0.053	38.359	0.000	0.000	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.002	0.004	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.885	-0.941	43.623	0.036	0.036	0.000	0.000	0.000	0.000
126	A	145	HIS	0	-0.042	-0.009	40.810	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	ARG	1	1.027	1.001	44.408	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	147	HIS	0	0.018	0.011	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	148	ALA	0	0.115	0.061	43.485	0.001	0.001	0.000	0.000	0.000	0.000
130	A	149	TYR	0	-0.032	-0.012	35.596	0.003	0.003	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.037	-0.012	38.641	0.003	0.003	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.855	0.918	39.990	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.981	0.986	39.959	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.092	-0.060	36.291	0.001	0.001	0.000	0.000	0.000	0.000
135	A	154	ALA	0	0.026	0.014	37.834	0.001	0.001	0.000	0.000	0.000	0.000
136	A	155	VAL	0	0.041	0.032	39.181	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	PHE	0	0.009	0.003	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.007	-0.016	35.478	0.001	0.001	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.003	-0.001	36.668	0.001	0.001	0.000	0.000	0.000	0.000
140	A	159	ALA	0	0.046	0.024	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	SER	0	-0.031	-0.004	33.933	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	ILE	0	0.019	-0.005	34.291	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	TYR	0	0.006	0.007	36.163	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	GLN	0	-0.027	-0.019	37.391	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	HIS	0	-0.092	-0.056	33.121	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.007	-0.007	34.140	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.055	0.034	36.253	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	SER	0	-0.022	-0.012	38.174	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.033	-0.008	33.981	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.052	-0.030	38.690	0.001	0.001	0.000	0.000	0.000	0.000
151	A	170	PRO	0	0.050	0.019	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.778	-0.850	44.523	0.037	0.037	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.020	0.009	42.644	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	ALA	0	0.018	-0.002	44.660	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	ASP	-1	-0.807	-0.885	47.487	0.027	0.027	0.000	0.000	0.000	0.000
156	A	175	LEU	0	-0.014	-0.006	44.026	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	ILE	0	-0.040	-0.015	43.199	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.041	0.018	47.209	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	THR	0	0.001	0.001	50.248	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	PHE	0	-0.065	-0.050	44.889	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.071	-0.034	49.189	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.966	-0.970	51.035	0.024	0.024	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.001	0.009	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.785	-0.856	47.955	0.036	0.036	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.027	-0.036	51.340	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.785	-0.906	46.426	0.036	0.036	0.000	0.000	0.000	0.000
167	A	186	PRO	0	0.060	0.027	49.367	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	THR	0	-0.056	-0.026	43.583	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	CYS	0	-0.124	-0.061	45.198	0.002	0.002	0.000	0.000	0.000	0.000
170	A	189	LYS	1	0.953	0.992	46.226	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	190	ARG	1	0.911	0.970	42.395	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	191	ASN	0	-0.034	-0.034	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	192	GLY	0	0.058	0.022	44.395	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	PHE	0	0.035	0.030	46.439	0.000	0.000	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.018	0.010	44.051	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.028	-0.017	42.806	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	LEU	0	0.012	0.019	43.859	0.000	0.000	0.000	0.000	0.000	0.000
178	A	197	SER	0	0.004	-0.012	47.063	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.124	-0.060	42.463	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	ILE	0	-0.037	-0.019	42.119	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	SER	0	-0.032	-0.022	44.984	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	201	HIS	0	0.033	0.006	48.796	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.861	-0.930	51.236	0.021	0.021	0.000	0.000	0.000	0.000
184	A	203	LYS	1	0.861	0.909	50.841	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	204	ALA	0	0.027	0.020	50.365	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.001	0.007	52.435	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	SER	0	-0.041	-0.031	55.786	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	207	TYR	0	0.022	0.011	53.996	0.000	0.000	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.045	0.017	55.014	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.033	-0.012	56.991	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	210	THR	0	-0.087	-0.054	58.487	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.012	0.008	56.379	0.000	0.000	0.000	0.000	0.000	0.000
193	A	212	PHE	0	-0.038	-0.016	59.810	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.899	-0.969	61.303	0.016	0.016	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.033	-0.011	61.594	0.000	0.000	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.024	0.026	57.063	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	PRO	0	0.000	-0.005	58.662	0.001	0.001	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.064	-0.030	60.349	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.016	0.012	55.434	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.908	-0.966	52.356	0.024	0.024	0.000	0.000	0.000	0.000
201	A	220	GLU	-1	-0.817	-0.864	49.597	0.026	0.026	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.049	-0.036	45.646	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.030	-0.021	49.108	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	GLN	0	0.054	0.019	50.908	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	LEU	0	-0.020	-0.002	48.132	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	225	VAL	0	-0.017	-0.008	46.346	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	GLU	-1	-0.881	-0.957	49.375	0.023	0.023	0.000	0.000	0.000	0.000
208	A	227	ILE	0	-0.019	-0.010	52.899	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.970	-0.989	45.818	0.027	0.027	0.000	0.000	0.000	0.000
210	A	229	PHE	0	-0.034	-0.021	50.419	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	ILE	0	0.029	0.015	51.948	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	ARG	1	0.821	0.886	49.230	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	232	LYS	1	0.902	0.963	48.548	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.725	-0.830	52.910	0.018	0.018	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.015	0.000	55.966	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	235	LEU	0	-0.041	-0.021	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	HIS	0	-0.066	-0.036	51.761	0.000	0.000	0.000	0.000	0.000	0.000
218	A	237	ASN	0	-0.038	-0.017	56.942	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	238	PRO	0	0.038	0.020	60.221	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.001	-0.009	62.282	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	ASN	0	-0.021	-0.014	60.210	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	LYS	1	0.906	0.958	60.530	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	242	PRO	0	0.002	-0.007	63.056	0.000	0.000	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.889	0.952	61.503	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	244	TYR	0	-0.033	-0.048	58.871	0.000	0.000	0.000	0.000	0.000	0.000
226	A	245	LEU	0	-0.013	-0.007	61.846	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.946	0.982	63.688	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	247	LEU	0	0.041	0.024	59.464	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ILE	0	-0.006	-0.017	58.229	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	PHE	0	-0.022	-0.022	61.170	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASP	-1	-0.885	-0.938	63.701	0.014	0.014	0.000	0.000	0.000	0.000
232	A	251	LEU	0	-0.042	-0.020	57.487	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.037	-0.018	59.682	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.867	-0.921	61.380	0.013	0.013	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.027	-0.001	57.755	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ASN	0	0.011	-0.006	57.069	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	THR	0	-0.004	-0.004	52.873	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.016	-0.042	53.383	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	THR	0	-0.060	-0.052	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	VAL	0	0.033	0.022	51.738	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	VAL	0	0.024	0.035	54.077	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	TYR	0	0.027	0.017	50.232	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	GLU	-1	-0.810	-0.889	50.303	0.021	0.021	0.000	0.000	0.000	0.000
244	A	263	ALA	0	-0.010	0.009	53.333	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.034	0.013	56.946	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	SER	0	-0.048	-0.039	53.179	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	SER	0	-0.029	-0.028	54.592	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	LEU	0	-0.019	0.001	56.022	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	THR	0	-0.014	-0.014	57.721	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ALA	0	-0.020	0.012	55.331	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	LEU	0	-0.053	-0.021	56.899	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.028	-0.023	59.924	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	272	ASN	0	0.069	0.043	62.964	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ASN	0	-0.010	0.006	64.666	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	PRO	0	0.111	0.050	66.626	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	VAL	0	0.000	0.005	68.108	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.025	0.002	64.395	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	VAL	0	0.008	0.014	63.032	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.882	0.909	64.050	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	279	ALA	0	-0.001	0.011	65.511	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.024	0.005	60.176	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	ALA	0	-0.014	-0.006	61.041	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.028	0.012	62.113	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	LYS	1	0.807	0.904	60.189	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	284	PHE	0	-0.010	-0.018	54.928	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	ILE	0	-0.005	-0.009	58.862	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	GLU	-1	-0.841	-0.925	61.188	0.013	0.013	0.000	0.000	0.000	0.000
268	A	287	LEU	0	-0.028	-0.010	55.085	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	ALA	0	0.002	0.003	56.980	0.000	0.000	0.000	0.000	0.000	0.000
270	A	289	ILE	0	-0.040	-0.018	58.034	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.859	0.939	57.096	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	291	GLU	-1	-0.859	-0.901	53.536	0.018	0.018	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.004	0.000	53.147	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	ASP	-1	-0.839	-0.913	47.697	0.017	0.017	0.000	0.000	0.000	0.000
275	A	294	ASN	0	0.095	0.029	51.220	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	ASN	0	-0.029	-0.027	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	296	VAL	0	-0.013	-0.002	49.028	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.834	0.917	50.951	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	298	LEU	0	0.006	0.003	51.131	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ILE	0	-0.037	-0.009	47.158	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	VAL	0	-0.012	-0.020	51.663	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	LEU	0	0.020	0.011	54.732	0.000	0.000	0.000	0.000	0.000	0.000
283	A	302	ASP	-1	-0.879	-0.922	53.163	0.010	0.010	0.000	0.000	0.000	0.000
284	A	303	ARG	1	0.862	0.938	49.141	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	304	VAL	0	-0.001	-0.005	56.035	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	ASP	-1	-0.798	-0.898	57.870	0.007	0.007	0.000	0.000	0.000	0.000
287	A	306	GLN	0	-0.023	-0.016	54.924	0.000	0.000	0.000	0.000	0.000	0.000
288	A	307	LEU	0	-0.038	-0.026	58.376	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	ARG	1	0.820	0.905	60.894	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	309	GLN	0	-0.044	-0.014	58.252	0.000	0.000	0.000	0.000	0.000	0.000
291	A	310	LYS	1	0.842	0.925	56.667	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	311	ASN	0	-0.074	-0.044	62.664	0.000	0.000	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.824	-0.911	65.791	0.006	0.006	0.000	0.000	0.000	0.000
294	A	313	GLY	0	0.026	0.025	68.165	0.000	0.000	0.000	0.000	0.000	0.000
295	A	314	ILE	0	-0.078	-0.041	67.671	0.000	0.000	0.000	0.000	0.000	0.000
296	A	315	LEU	0	-0.005	-0.007	63.652	0.000	0.000	0.000	0.000	0.000	0.000
297	A	316	ASP	-1	-0.831	-0.903	68.200	0.007	0.007	0.000	0.000	0.000	0.000
298	A	317	ASP	-1	-0.920	-0.961	70.791	0.007	0.007	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.035	-0.017	65.924	0.000	0.000	0.000	0.000	0.000	0.000
300	A	319	ILE	0	0.018	0.017	67.838	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	MET	0	-0.013	-0.009	68.450	0.000	0.000	0.000	0.000	0.000	0.000
302	A	321	GLU	-1	-0.799	-0.860	66.588	0.009	0.009	0.000	0.000	0.000	0.000
303	A	322	ILE	0	0.012	0.006	63.074	0.000	0.000	0.000	0.000	0.000	0.000
304	A	323	LEU	0	-0.004	-0.010	64.342	0.000	0.000	0.000	0.000	0.000	0.000
305	A	324	ARG	1	0.810	0.877	65.831	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	325	VAL	0	0.000	0.007	59.596	0.000	0.000	0.000	0.000	0.000	0.000
307	A	326	LEU	0	-0.015	0.000	61.607	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	SER	0	-0.123	-0.050	63.521	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	0.034	0.018	57.098	0.000	0.000	0.000	0.000	0.000	0.000
310	A	329	PRO	0	-0.027	-0.038	58.068	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	ASP	-1	-0.864	-0.920	53.327	0.010	0.010	0.000	0.000	0.000	0.000
312	A	331	ILE	0	0.029	0.003	55.546	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.800	-0.896	52.521	0.007	0.007	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.074	-0.034	54.708	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	ARG	1	0.833	0.919	56.886	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.775	0.883	55.811	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.913	0.958	55.016	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.009	-0.004	58.668	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	LEU	0	-0.015	-0.016	61.527	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.914	-0.953	58.663	0.006	0.006	0.000	0.000	0.000	0.000
321	A	340	ILE	0	0.004	-0.002	58.912	0.000	0.000	0.000	0.000	0.000	0.000
322	A	341	ALA	0	0.004	0.000	63.182	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.011	-0.019	66.231	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	GLU	-1	-0.928	-0.952	63.802	0.005	0.005	0.000	0.000	0.000	0.000
325	A	344	MET	0	-0.014	-0.002	66.275	0.000	0.000	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.080	-0.019	69.322	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.022	0.000	72.170	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	SER	0	0.032	-0.007	75.351	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	LYS	1	0.876	0.949	76.261	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	349	ASN	0	0.047	0.026	73.161	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	VAL	0	0.047	0.040	75.478	0.000	0.000	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.933	-0.969	76.483	0.004	0.004	0.000	0.000	0.000	0.000
333	A	352	GLU	-1	-0.912	-0.965	76.033	0.006	0.006	0.000	0.000	0.000	0.000
334	A	353	VAL	0	0.029	0.015	71.479	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	VAL	0	0.000	-0.011	73.420	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.046	-0.020	75.310	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	LEU	0	-0.004	0.010	69.452	0.000	0.000	0.000	0.000	0.000	0.000
338	A	357	LEU	0	0.029	0.014	68.965	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LYS	1	0.988	0.991	71.823	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.954	0.997	73.858	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.784	-0.863	67.442	0.007	0.007	0.000	0.000	0.000	0.000
342	A	361	LEU	0	0.010	0.001	70.242	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	SER	0	-0.038	-0.035	71.449	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	LYS	1	0.880	0.934	69.452	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	364	THR	0	-0.087	-0.034	67.163	0.000	0.000	0.000	0.000	0.000	0.000
346	A	365	VAL	0	-0.051	-0.032	69.029	0.000	0.000	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.911	-0.947	71.800	0.005	0.005	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.055	-0.033	67.568	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.810	-0.894	61.699	0.007	0.007	0.000	0.000	0.000	0.000
350	A	369	TYR	0	0.016	0.023	64.866	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.880	-0.940	62.919	0.004	0.004	0.000	0.000	0.000	0.000
352	A	371	LYS	1	0.842	0.891	58.207	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	372	ASN	0	0.003	0.002	61.123	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	SER	0	-0.012	0.003	62.978	0.000	0.000	0.000	0.000	0.000	0.000
355	A	374	GLU	-1	-0.825	-0.908	57.907	0.005	0.005	0.000	0.000	0.000	0.000
356	A	375	TYR	0	0.021	-0.030	62.168	0.000	0.000	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.886	0.933	63.493	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	377	GLN	0	-0.001	-0.008	64.839	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.018	0.024	61.307	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	LEU	0	0.003	0.012	65.238	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	ILE	0	-0.033	-0.016	68.273	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	HIS	0	0.017	0.017	65.397	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.018	-0.011	66.782	0.000	0.000	0.000	0.000	0.000	0.000
364	A	383	ILE	0	-0.022	-0.021	69.013	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	HIS	0	-0.007	0.002	71.289	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	GLN	0	0.004	-0.006	67.490	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	CYS	0	-0.077	-0.038	71.716	0.000	0.000	0.000	0.000	0.000	0.000
368	A	387	ALA	0	-0.015	-0.007	74.038	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	VAL	0	-0.025	-0.006	73.847	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LYS	1	0.854	0.939	69.569	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	390	PHE	0	-0.002	0.005	75.117	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)