FMO DATABASE

FMODB ID: PKR53

Calculation Name: 1R0M-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RYA6

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5780672.471812
FMO2-HF: Nuclear repulsion	5642742.078631
FMO2-HF: Total energy	-137930.393181
FMO2-MP2: Total energy	-138334.932251

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:ACE)

Summations of interaction energy for fragment #1(A:5:ACE)

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.
0.886	2.236	0.287	-0.704	-0.933	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.018

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	MET	0	-0.021	0.002	3.857	0.581	1.415	-0.011	-0.391	-0.432	0.000
4	A	8	PHE	0	0.034	0.034	7.278	0.045	0.045	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.919	0.964	9.280	0.255	0.255	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.015	-0.001	12.850	0.043	0.043	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.956	-0.983	15.195	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.014	-0.010	17.742	0.009	0.009	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.003	-0.003	19.396	0.001	0.001	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.780	-0.858	21.978	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.027	-0.008	24.527	0.002	0.002	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.022	0.004	26.815	0.000	0.000	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.023	-0.011	29.212	0.002	0.002	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.056	0.031	31.807	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.863	0.944	33.459	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.030	0.013	32.358	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.009	-0.009	36.137	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.016	0.021	37.620	0.002	0.002	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.861	0.927	39.669	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	24	NME	0	-0.026	-0.009	41.519	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	ACE	0	0.031	-0.002	41.116	0.000	0.000	0.000	0.000	0.000	0.000
22	A	34	THR	0	-0.105	-0.070	41.685	0.000	0.000	0.000	0.000	0.000	0.000
23	A	35	HIS	0	0.059	0.042	39.476	0.001	0.001	0.000	0.000	0.000	0.000
24	A	36	LYS	1	0.899	0.955	32.383	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.004	-0.001	34.402	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	VAL	0	-0.011	-0.006	29.402	0.000	0.000	0.000	0.000	0.000	0.000
27	A	39	PRO	0	-0.012	0.003	29.258	0.000	0.000	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.013	0.005	25.271	0.003	0.003	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.020	-0.003	21.255	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	42	ILE	0	-0.018	-0.010	19.970	0.010	0.010	0.000	0.000	0.000	0.000
31	A	43	LEU	0	-0.020	-0.007	16.760	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	44	HIS	0	-0.003	-0.024	16.278	0.022	0.022	0.000	0.000	0.000	0.000
33	A	45	GLY	0	0.059	0.014	13.240	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.846	-0.922	8.493	-0.349	-0.349	0.000	0.000	0.000	0.000
35	A	47	GLY	0	-0.037	-0.009	10.554	0.063	0.063	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.066	-0.017	10.569	0.038	0.038	0.000	0.000	0.000	0.000
37	A	49	GLN	0	0.043	-0.002	13.392	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.041	-0.010	15.417	0.032	0.032	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.021	-0.017	16.340	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	52	ALA	0	-0.008	0.003	19.782	0.010	0.010	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.751	-0.857	21.840	0.029	0.029	0.000	0.000	0.000	0.000
42	A	54	GLY	0	-0.014	-0.013	25.547	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.025	-0.047	27.841	0.003	0.003	0.000	0.000	0.000	0.000
44	A	56	MET	0	-0.030	0.000	28.561	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	GLU	-1	-0.886	-0.941	32.837	0.010	0.010	0.000	0.000	0.000	0.000
46	A	58	ALA	0	-0.012	-0.019	36.188	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	59	ARG	1	0.915	0.946	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.012	0.020	38.775	0.001	0.001	0.000	0.000	0.000	0.000
49	A	61	MET	0	-0.045	-0.021	39.538	0.000	0.000	0.000	0.000	0.000	0.000
50	A	62	TYR	0	0.006	-0.021	33.459	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	ARG	1	0.852	0.899	33.925	0.005	0.005	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.858	-0.924	34.018	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.822	-0.895	30.597	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	66	THR	0	-0.002	-0.016	34.983	0.002	0.002	0.000	0.000	0.000	0.000
55	A	67	ILE	0	0.022	-0.001	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	ALA	0	-0.017	-0.007	33.802	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.018	0.013	35.033	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.027	0.011	29.927	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.000	-0.013	29.523	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.955	-0.970	30.724	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.015	0.019	28.581	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	74	LEU	0	-0.028	-0.030	24.737	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.847	0.900	26.862	0.017	0.017	0.000	0.000	0.000	0.000
64	A	76	GLY	0	0.004	0.013	28.957	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.060	-0.028	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	78	PHE	0	-0.022	-0.034	23.606	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.017	0.008	22.161	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	80	PRO	0	0.021	0.006	22.900	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.031	0.004	23.065	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.032	-0.025	18.081	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.003	0.014	18.432	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	84	GLY	0	-0.005	-0.001	18.647	0.001	0.001	0.000	0.000	0.000	0.000
73	A	85	GLN	0	-0.049	-0.018	17.159	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	86	THR	0	-0.035	-0.031	11.159	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	87	PHE	0	0.001	0.001	11.579	0.011	0.011	0.000	0.000	0.000	0.000
76	A	88	ALA	0	0.008	-0.012	8.362	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	89	ASN	0	0.018	0.007	7.566	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.084	0.033	9.841	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	91	GLU	-1	-0.918	-0.966	12.570	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.004	0.004	13.019	0.010	0.010	0.000	0.000	0.000	0.000
81	A	93	VAL	0	0.004	0.012	13.501	0.013	0.013	0.000	0.000	0.000	0.000
82	A	94	SER	0	-0.031	-0.029	16.067	0.022	0.022	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-1.001	-0.991	17.977	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	96	ALA	0	0.037	0.029	18.815	0.009	0.009	0.000	0.000	0.000	0.000
85	A	97	LEU	0	-0.056	-0.023	20.562	0.013	0.013	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.044	-0.027	23.112	0.012	0.012	0.000	0.000	0.000	0.000
87	A	99	SER	0	-0.028	-0.010	24.747	0.007	0.007	0.000	0.000	0.000	0.000
88	A	100	TYR	0	-0.021	0.001	26.911	0.005	0.005	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.960	0.971	28.816	0.041	0.041	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.005	0.004	30.934	0.002	0.002	0.000	0.000	0.000	0.000
91	A	103	ASN	0	0.005	-0.008	29.345	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	104	ARG	1	0.919	0.964	26.173	0.020	0.020	0.000	0.000	0.000	0.000
93	A	105	MET	0	0.025	0.029	26.118	0.001	0.001	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.034	0.012	26.362	0.002	0.002	0.000	0.000	0.000	0.000
95	A	107	ARG	1	0.890	0.951	22.200	0.058	0.058	0.000	0.000	0.000	0.000
96	A	108	ALA	0	-0.006	0.009	22.189	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	109	MET	0	-0.028	0.016	21.511	0.004	0.004	0.000	0.000	0.000	0.000
98	A	110	VAL	0	0.049	0.021	18.937	0.004	0.004	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.766	-0.881	17.446	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.005	-0.013	16.607	0.004	0.004	0.000	0.000	0.000	0.000
101	A	113	ALA	0	0.006	0.020	16.932	0.020	0.020	0.000	0.000	0.000	0.000
102	A	114	ALA	0	0.029	0.005	13.855	0.011	0.011	0.000	0.000	0.000	0.000
103	A	115	TRP	0	-0.054	-0.035	11.272	0.014	0.014	0.000	0.000	0.000	0.000
104	A	116	ASP	-1	-0.781	-0.875	12.169	0.184	0.184	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.000	0.010	11.513	0.050	0.050	0.000	0.000	0.000	0.000
106	A	118	TRP	0	-0.006	0.002	4.191	0.065	0.172	-0.001	-0.015	-0.091	0.000
107	A	119	ALA	0	0.026	0.010	7.617	0.171	0.171	0.000	0.000	0.000	0.000
108	A	120	ARG	1	0.825	0.898	8.995	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.077	-0.030	6.123	0.066	0.066	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.067	-0.033	2.899	0.181	0.590	0.299	-0.298	-0.410	-0.002
111	A	123	GLY	0	-0.013	0.007	5.954	0.052	0.052	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.053	-0.025	7.858	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	125	PRO	0	0.025	0.016	10.475	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.034	0.006	12.918	0.022	0.022	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.029	0.005	14.245	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.028	-0.013	12.491	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.013	0.007	8.035	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.065	-0.020	11.975	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	131	GLY	0	-0.001	-0.002	15.107	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	132	GLY	0	-0.028	-0.003	16.568	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	133	HIS	0	-0.057	-0.036	17.841	0.016	0.016	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.902	0.964	20.178	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	135	GLU	-1	-0.883	-0.942	21.982	0.148	0.148	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.023	-0.020	23.856	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	VAL	0	0.000	0.005	25.064	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.898	-0.951	27.965	0.051	0.051	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.045	-0.010	31.041	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.010	0.000	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.065	-0.024	36.250	0.001	0.001	0.000	0.000	0.000	0.000
130	A	142	SER	0	0.015	-0.011	37.963	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.058	-0.018	40.639	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.030	0.011	44.322	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	145	ILE	0	0.000	-0.005	46.215	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	GLN	0	-0.036	-0.019	48.501	0.000	0.000	0.000	0.000	0.000	0.000
135	A	147	ALA	0	-0.014	-0.008	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.836	-0.919	55.725	0.013	0.013	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.821	-0.934	55.293	0.014	0.014	0.000	0.000	0.000	0.000
138	A	150	GLN	0	-0.001	0.001	55.122	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	ALA	0	0.047	0.028	54.222	0.001	0.001	0.000	0.000	0.000	0.000
140	A	152	THR	0	-0.056	-0.040	50.122	0.001	0.001	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.012	0.009	50.589	0.001	0.001	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.941	-0.962	51.401	0.022	0.022	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.014	-0.005	46.764	0.002	0.002	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.014	-0.022	46.527	0.002	0.002	0.000	0.000	0.000	0.000
145	A	157	ARG	1	0.986	0.996	46.813	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.945	0.989	45.730	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	159	HIS	1	0.804	0.885	42.606	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.054	0.017	42.771	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.927	-0.952	43.950	0.033	0.033	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.056	-0.025	41.109	0.001	0.001	0.000	0.000	0.000	0.000
151	A	163	GLY	0	0.088	0.054	39.957	0.003	0.003	0.000	0.000	0.000	0.000
152	A	164	TYR	0	-0.124	-0.058	36.502	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.917	0.974	34.761	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.809	0.900	34.802	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	167	ILE	0	-0.008	0.009	39.368	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	LYS	1	0.888	0.940	36.699	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.007	-0.006	42.053	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.965	0.992	44.161	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.044	-0.009	45.816	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.930	0.970	48.242	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	173	PRO	0	0.092	0.046	50.867	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	GLY	0	-0.019	-0.007	54.049	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	TRP	0	-0.081	-0.040	51.937	0.000	0.000	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.682	-0.824	51.639	0.010	0.010	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.012	-0.006	52.384	0.001	0.001	0.000	0.000	0.000	0.000
166	A	178	GLN	0	-0.034	-0.022	54.526	0.001	0.001	0.000	0.000	0.000	0.000
167	A	179	PRO	0	0.011	0.014	51.199	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	VAL	0	0.017	0.014	49.018	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	ARG	1	0.939	0.991	51.480	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.012	0.010	54.699	0.001	0.001	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.064	-0.048	48.437	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	ARG	1	0.785	0.882	46.278	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	185	GLU	-1	-0.951	-0.972	51.786	0.015	0.015	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.065	-0.023	53.007	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	PHE	0	-0.081	-0.048	48.678	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	PRO	0	0.053	0.018	49.694	0.000	0.000	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.870	-0.926	47.207	0.024	0.024	0.000	0.000	0.000	0.000
178	A	190	ILE	0	-0.087	-0.024	44.488	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	ARG	1	0.956	0.983	37.071	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	192	LEU	0	0.015	0.009	42.392	0.001	0.001	0.000	0.000	0.000	0.000
181	A	193	THR	0	-0.020	-0.013	39.614	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	VAL	0	0.020	0.004	42.945	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	ASP	-1	-0.864	-0.934	40.854	0.015	0.015	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.028	-0.019	42.978	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	ASN	0	-0.020	-0.017	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	198	SER	0	-0.017	-0.001	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.074	-0.027	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	200	TYR	0	-0.062	-0.051	48.331	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	THR	0	-0.009	-0.013	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.042	0.004	49.871	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	ALA	0	-0.046	-0.019	52.757	0.000	0.000	0.000	0.000	0.000	0.000
192	A	204	ASP	-1	-0.839	-0.913	52.768	0.005	0.005	0.000	0.000	0.000	0.000
193	A	205	ALA	0	-0.001	-0.002	52.772	0.001	0.001	0.000	0.000	0.000	0.000
194	A	206	GLY	0	0.001	0.000	53.813	0.001	0.001	0.000	0.000	0.000	0.000
195	A	207	ARG	1	0.854	0.921	54.876	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	208	LEU	0	0.044	0.011	49.048	0.001	0.001	0.000	0.000	0.000	0.000
197	A	209	ARG	1	0.910	0.962	51.817	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	210	GLN	0	-0.051	-0.032	53.581	0.001	0.001	0.000	0.000	0.000	0.000
199	A	211	LEU	0	0.009	-0.001	49.142	0.001	0.001	0.000	0.000	0.000	0.000
200	A	212	ASP	-1	-0.781	-0.873	50.461	0.012	0.012	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.997	-0.989	51.289	0.013	0.013	0.000	0.000	0.000	0.000
202	A	214	TYR	0	0.034	0.013	51.048	0.000	0.000	0.000	0.000	0.000	0.000
203	A	215	ASP	-1	-0.903	-0.933	47.844	0.018	0.018	0.000	0.000	0.000	0.000
204	A	216	LEU	0	-0.041	-0.021	45.097	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	THR	0	-0.061	-0.046	39.236	0.001	0.001	0.000	0.000	0.000	0.000
206	A	218	TYR	0	0.014	-0.013	37.304	0.001	0.001	0.000	0.000	0.000	0.000
207	A	219	ILE	0	0.002	0.001	42.086	0.001	0.001	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.857	-0.926	37.315	0.018	0.018	0.000	0.000	0.000	0.000
209	A	221	GLN	0	0.016	0.004	38.852	0.001	0.001	0.000	0.000	0.000	0.000
210	A	222	PRO	0	0.035	0.009	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	223	LEU	0	-0.012	0.003	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	224	ALA	0	0.043	0.021	44.315	0.001	0.001	0.000	0.000	0.000	0.000
213	A	225	TRP	0	0.108	0.036	37.354	0.000	0.000	0.000	0.000	0.000	0.000
214	A	226	ASP	-1	-0.928	-0.969	39.120	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	227	ASP	-1	-0.768	-0.871	40.187	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	LEU	0	-0.057	-0.038	36.724	0.001	0.001	0.000	0.000	0.000	0.000
217	A	229	VAL	0	-0.017	-0.013	41.214	0.001	0.001	0.000	0.000	0.000	0.000
218	A	230	ASP	-1	-0.879	-0.949	44.453	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	231	HIS	0	-0.068	-0.042	42.660	0.002	0.002	0.000	0.000	0.000	0.000
220	A	232	ALA	0	0.005	0.008	43.459	0.001	0.001	0.000	0.000	0.000	0.000
221	A	233	GLU	-1	-0.866	-0.919	44.934	0.001	0.001	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.012	-0.020	46.706	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	ALA	0	0.015	0.003	44.714	0.001	0.001	0.000	0.000	0.000	0.000
224	A	236	ARG	1	0.875	0.951	46.818	0.000	0.000	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.788	0.889	49.598	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	238	ILE	0	-0.082	-0.028	47.527	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.924	0.948	48.888	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	240	THR	0	-0.029	-0.017	45.361	0.001	0.001	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.008	0.004	41.560	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	242	LEU	0	0.030	0.019	42.038	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	CYS	0	-0.033	-0.011	36.751	0.001	0.001	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.001	0.019	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	ASP	-1	-0.708	-0.834	34.644	0.015	0.015	0.000	0.000	0.000	0.000
234	A	246	GLU	-1	-0.903	-0.948	34.320	0.006	0.006	0.000	0.000	0.000	0.000
235	A	247	SER	0	0.029	0.022	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.025	-0.006	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	249	ALA	0	0.021	0.008	30.337	0.003	0.003	0.000	0.000	0.000	0.000
238	A	250	SER	0	0.015	-0.008	27.501	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	251	ALA	0	0.074	0.025	25.627	0.004	0.004	0.000	0.000	0.000	0.000
240	A	252	SER	0	-0.091	-0.045	27.718	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.857	-0.927	30.594	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	254	ALA	0	0.043	0.024	30.001	0.002	0.002	0.000	0.000	0.000	0.000
243	A	255	ARG	1	0.957	0.985	31.313	0.015	0.015	0.000	0.000	0.000	0.000
244	A	256	LYS	1	0.882	0.935	32.933	0.018	0.018	0.000	0.000	0.000	0.000
245	A	257	ALA	0	0.079	0.042	35.369	0.001	0.001	0.000	0.000	0.000	0.000
246	A	258	LEU	0	-0.007	0.005	32.731	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	ALA	0	-0.047	-0.027	36.629	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.077	-0.038	38.313	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	GLY	0	0.000	0.007	40.157	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	ALA	0	-0.026	-0.013	39.524	0.001	0.001	0.000	0.000	0.000	0.000
251	A	263	GLY	0	0.031	-0.009	39.514	0.001	0.001	0.000	0.000	0.000	0.000
252	A	264	GLY	0	-0.035	-0.004	38.153	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	VAL	0	-0.033	-0.016	34.930	0.002	0.002	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.012	-0.001	31.135	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	267	ASN	0	0.019	0.006	32.218	0.006	0.006	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.018	-0.017	25.185	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.846	0.933	28.328	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	270	VAL	0	0.058	0.019	21.799	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.042	0.010	24.624	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	272	ARG	1	0.766	0.880	26.003	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	273	VAL	0	-0.024	-0.010	24.523	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	274	GLY	0	-0.045	-0.015	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.039	0.017	20.819	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	276	HIS	0	-0.010	-0.011	17.271	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	ALA	0	-0.018	0.001	16.638	0.005	0.005	0.000	0.000	0.000	0.000
266	A	278	GLU	-1	-0.837	-0.920	18.350	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	279	SER	0	0.040	0.004	21.823	0.003	0.003	0.000	0.000	0.000	0.000
268	A	280	ARG	1	0.916	0.973	14.477	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	281	ARG	1	0.905	0.955	18.184	0.043	0.043	0.000	0.000	0.000	0.000
270	A	282	VAL	0	0.005	0.004	23.022	0.000	0.000	0.000	0.000	0.000	0.000
271	A	283	HIS	0	-0.007	0.008	23.336	0.005	0.005	0.000	0.000	0.000	0.000
272	A	284	ASP	-1	-0.857	-0.929	21.583	0.036	0.036	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.036	-0.018	25.174	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	286	ALA	0	0.035	0.018	28.156	0.000	0.000	0.000	0.000	0.000	0.000
275	A	287	GLN	0	0.034	0.029	27.066	0.005	0.005	0.000	0.000	0.000	0.000
276	A	288	SER	0	-0.122	-0.059	28.643	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	289	PHE	0	-0.016	-0.018	30.288	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	290	GLY	0	-0.049	-0.012	32.436	0.000	0.000	0.000	0.000	0.000	0.000
279	A	291	ALA	0	-0.012	0.004	32.871	0.000	0.000	0.000	0.000	0.000	0.000
280	A	292	PRO	0	-0.025	0.006	31.530	0.002	0.002	0.000	0.000	0.000	0.000
281	A	293	VAL	0	0.000	-0.011	27.191	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	294	TRP	0	-0.027	-0.026	30.107	0.005	0.005	0.000	0.000	0.000	0.000
283	A	295	CYS	0	0.023	0.022	27.282	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	296	GLY	0	0.025	0.023	29.176	0.001	0.001	0.000	0.000	0.000	0.000
285	A	297	GLY	0	-0.019	-0.009	29.844	0.003	0.003	0.000	0.000	0.000	0.000
286	A	298	MET	0	-0.051	-0.034	30.771	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.039	-0.021	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	300	GLU	-1	-0.800	-0.892	27.837	0.032	0.032	0.000	0.000	0.000	0.000
289	A	301	SER	0	0.021	-0.009	27.963	0.003	0.003	0.000	0.000	0.000	0.000
290	A	302	GLY	0	0.047	-0.005	27.282	0.002	0.002	0.000	0.000	0.000	0.000
291	A	303	ILE	0	-0.002	0.009	22.230	0.008	0.008	0.000	0.000	0.000	0.000
292	A	304	GLY	0	0.019	0.002	23.314	0.005	0.005	0.000	0.000	0.000	0.000
293	A	305	ARG	1	0.832	0.917	25.000	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	306	ALA	0	0.054	0.027	21.749	0.004	0.004	0.000	0.000	0.000	0.000
295	A	307	HIS	0	-0.003	-0.017	17.685	0.016	0.016	0.000	0.000	0.000	0.000
296	A	308	ASN	0	-0.033	-0.027	21.405	0.003	0.003	0.000	0.000	0.000	0.000
297	A	309	ILE	0	-0.019	0.002	23.097	0.000	0.000	0.000	0.000	0.000	0.000
298	A	310	HIS	0	0.056	0.025	17.703	0.008	0.008	0.000	0.000	0.000	0.000
299	A	311	LEU	0	-0.002	0.013	20.138	0.005	0.005	0.000	0.000	0.000	0.000
300	A	312	SER	0	-0.027	-0.032	21.205	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	313	THR	0	-0.057	-0.034	20.097	0.001	0.001	0.000	0.000	0.000	0.000
302	A	314	LEU	0	-0.014	-0.010	18.635	0.004	0.004	0.000	0.000	0.000	0.000
303	A	315	SER	0	-0.021	-0.022	22.360	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	316	ASN	0	-0.019	-0.040	25.100	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	317	PHE	0	0.002	0.012	23.756	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	318	ARG	1	0.817	0.901	28.054	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	319	LEU	0	-0.041	-0.013	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	320	PRO	0	0.014	0.005	31.802	0.002	0.002	0.000	0.000	0.000	0.000
309	A	321	GLY	0	0.048	0.032	30.596	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.828	-0.907	31.676	0.032	0.032	0.000	0.000	0.000	0.000
311	A	323	THR	0	0.009	-0.003	27.347	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	SER	0	0.020	0.013	30.472	0.003	0.003	0.000	0.000	0.000	0.000
313	A	325	SER	0	0.024	0.010	32.229	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	ALA	0	0.070	0.044	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	327	SER	0	-0.020	-0.020	32.911	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	328	ARG	1	0.831	0.910	36.192	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	329	TYR	0	-0.089	-0.037	34.570	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	330	TRP	0	-0.029	-0.032	32.243	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	331	GLU	-1	-0.779	-0.888	36.680	0.034	0.034	0.000	0.000	0.000	0.000
320	A	332	ARG	1	0.662	0.914	32.908	-0.039	-0.039	0.000	0.000	0.000	0.000
321	A	333	ASP	-1	-0.652	-0.887	30.038	0.048	0.048	0.000	0.000	0.000	0.000
322	A	334	LEU	0	-0.022	-0.026	28.659	0.000	0.000	0.000	0.000	0.000	0.000
323	A	335	ILE	0	-0.056	-0.011	24.714	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	GLN	0	-0.040	-0.028	24.616	0.000	0.000	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.793	-0.863	22.892	0.108	0.108	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.028	-0.004	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	339	LEU	0	0.037	0.013	25.094	0.005	0.005	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.798	-0.906	29.108	0.045	0.045	0.000	0.000	0.000	0.000
329	A	341	ALA	0	-0.012	-0.013	31.657	0.004	0.004	0.000	0.000	0.000	0.000
330	A	342	VAL	0	-0.012	-0.016	32.942	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	343	ASP	-1	-0.870	-0.935	34.886	0.052	0.052	0.000	0.000	0.000	0.000
332	A	344	GLY	0	0.032	0.018	35.704	0.000	0.000	0.000	0.000	0.000	0.000
333	A	345	LEU	0	-0.050	-0.024	31.102	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	MET	0	-0.025	-0.001	27.324	0.000	0.000	0.000	0.000	0.000	0.000
335	A	347	PRO	0	0.033	0.011	26.551	0.004	0.004	0.000	0.000	0.000	0.000
336	A	348	VAL	0	-0.015	-0.008	20.132	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	349	PRO	0	-0.046	-0.001	21.359	0.005	0.005	0.000	0.000	0.000	0.000
338	A	350	GLN	0	-0.005	-0.013	19.732	0.024	0.024	0.000	0.000	0.000	0.000
339	A	351	GLY	0	0.073	0.037	16.960	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	352	PRO	0	-0.035	-0.017	12.404	0.012	0.012	0.000	0.000	0.000	0.000
341	A	353	GLY	0	0.049	0.009	12.716	-0.048	-0.048	0.000	0.000	0.000	0.000
342	A	354	THR	0	0.016	-0.010	14.097	0.006	0.006	0.000	0.000	0.000	0.000
343	A	355	GLY	0	-0.025	0.005	17.091	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	356	VAL	0	-0.034	-0.010	18.752	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	357	THR	0	-0.043	-0.054	20.220	0.009	0.009	0.000	0.000	0.000	0.000
346	A	358	LEU	0	-0.007	-0.008	22.188	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	359	ASP	-1	-0.834	-0.918	24.685	0.053	0.053	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.851	0.899	23.660	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	361	GLU	-1	-0.915	-0.958	28.107	0.022	0.022	0.000	0.000	0.000	0.000
350	A	362	PHE	0	0.043	0.027	31.429	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	363	LEU	0	0.005	0.008	27.609	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	364	ALA	0	0.011	0.023	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	365	THR	0	-0.099	-0.057	33.091	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.040	-0.013	33.710	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	367	THR	0	-0.049	-0.035	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	GLU	-1	-0.931	-0.968	34.590	0.006	0.006	0.000	0.000	0.000	0.000
357	A	369	ALA	0	-0.040	-0.029	34.619	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	370	GLN	0	-0.002	0.000	29.925	0.004	0.004	0.000	0.000	0.000	0.000
359	A	371	GLU	-1	-0.787	-0.850	28.952	-0.024	-0.024	0.000	0.000	0.000	0.000
360	A	372	GLU	-1	-0.862	-0.926	24.830	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	373	HIS	0	-0.077	-0.060	24.970	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	374	ARG	1	0.863	0.907	21.996	0.046	0.046	0.000	0.000	0.000	0.000
363	A	375	ALA	-1	-0.903	-0.936	21.641	-0.085	-0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)