FMO DATABASE

FMODB ID: KR1K3

Calculation Name: 3PNM-A-Xray313

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3PNM

Chain ID: A

ChEMBL ID:
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UniProt ID: P76015

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5203706.457221
FMO2-HF: Nuclear repulsion	5074149.194925
FMO2-HF: Total energy	-129557.262296
FMO2-MP2: Total energy	-129932.005695

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
2.2	3.328	-0.004	-0.427	-0.698	-0.001

Interaction energy analysis for fragmet #1(A:9:ACE )

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 : -0.020

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	11	VAL	0	-0.003	-0.002	3.846	1.292	2.063	-0.005	-0.356	-0.411	-0.001
4	A	12	LEU	0	-0.001	-0.001	4.285	0.048	0.184	0.000	-0.020	-0.116	0.000
5	A	13	ASP	-1	-0.869	-0.933	4.229	-1.564	-1.483	0.001	-0.041	-0.041	0.000
6	A	14	GLU	-1	-0.978	-0.989	6.401	-0.683	-0.683	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.037	-0.017	8.772	0.217	0.217	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.025	0.019	7.734	0.055	0.055	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.026	0.012	10.555	0.034	0.034	0.000	0.000	0.000	0.000
10	A	18	GLY	0	-0.046	-0.021	12.537	0.036	0.036	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.009	-0.003	14.027	0.027	0.027	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.019	0.003	14.926	0.015	0.015	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.873	0.929	15.469	0.263	0.263	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.052	-0.022	18.341	0.011	0.011	0.000	0.000	0.000	0.000
15	A	23	HIS	0	-0.005	-0.004	19.198	0.014	0.014	0.000	0.000	0.000	0.000
16	A	24	PRO	0	0.039	0.021	21.119	0.004	0.004	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.046	-0.012	23.052	0.002	0.002	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.006	0.006	18.716	0.012	0.012	0.000	0.000	0.000	0.000
19	A	27	THR	0	0.000	-0.006	18.570	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.032	-0.013	11.257	0.017	0.017	0.000	0.000	0.000	0.000
21	A	29	HIS	0	-0.005	-0.004	15.018	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.026	-0.033	11.965	0.023	0.023	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.969	-0.957	11.599	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	32	PRO	0	0.056	0.032	12.018	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.018	-0.026	8.036	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	34	TYR	0	-0.015	-0.009	11.235	0.062	0.062	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.004	0.003	13.935	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.070	0.031	16.350	0.016	0.016	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.906	0.952	20.165	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.026	-0.020	23.041	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.947	-0.971	23.875	0.001	0.001	0.000	0.000	0.000	0.000
32	A	40	ALA	0	-0.067	-0.005	23.831	0.003	0.003	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.024	0.016	25.707	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.016	-0.018	27.682	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	43	ALA	0	-0.011	-0.016	30.402	0.003	0.003	0.000	0.000	0.000	0.000
36	A	44	GLY	0	-0.023	-0.004	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.865	0.933	32.408	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.007	0.019	30.775	0.001	0.001	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.034	0.032	26.626	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.016	0.000	25.955	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	LEU	0	0.025	0.035	19.769	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.010	-0.008	20.938	0.007	0.007	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.005	-0.009	17.006	0.000	0.000	0.000	0.000	0.000	0.000
44	A	52	GLY	0	0.011	0.002	15.202	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.018	0.003	12.431	0.027	0.027	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.014	-0.020	9.572	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.013	-0.014	11.752	0.019	0.019	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.024	0.017	13.617	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.886	-0.924	13.008	0.167	0.167	0.000	0.000	0.000	0.000
50	A	58	PRO	0	-0.012	-0.010	17.172	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.031	0.018	18.981	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	HIS	0	0.037	-0.007	16.742	0.040	0.040	0.000	0.000	0.000	0.000
53	A	61	CYS	0	0.033	-0.008	14.109	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.001	-0.002	17.726	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.002	-0.043	20.537	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.015	0.015	18.169	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.032	-0.011	22.560	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.076	-0.032	25.834	0.002	0.002	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.035	0.016	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	68	MET	0	-0.092	-0.032	25.924	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.030	0.012	21.203	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.002	-0.027	24.436	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.046	0.012	20.431	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	72	ALA	0	-0.048	-0.021	17.121	0.006	0.006	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.013	0.003	14.533	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.040	0.031	10.152	0.007	0.007	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.007	0.001	10.306	0.020	0.020	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.903	-0.954	5.045	2.401	2.541	0.000	-0.010	-0.130	0.000
69	A	77	ILE	0	0.015	0.007	7.252	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	78	PHE	0	-0.035	-0.024	9.550	0.010	0.010	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.065	-0.023	10.433	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	80	SER	0	0.055	0.019	12.245	0.029	0.029	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.019	0.017	12.228	0.076	0.076	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.014	-0.042	12.037	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	83	PRO	0	0.027	-0.001	14.252	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.829	-0.885	13.697	0.280	0.280	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.947	0.983	8.338	-0.595	-0.595	0.000	0.000	0.000	0.000
78	A	86	ILE	0	-0.020	-0.017	15.191	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	87	PHE	0	-0.016	-0.012	18.306	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.873	-0.947	17.544	0.067	0.067	0.000	0.000	0.000	0.000
81	A	89	CYS	0	-0.056	-0.007	17.585	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.005	-0.027	19.477	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	91	MET	0	-0.019	-0.009	22.641	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	92	GLN	0	-0.049	0.001	20.978	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.053	-0.054	22.288	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.858	-0.921	24.963	0.041	0.041	0.000	0.000	0.000	0.000
87	A	95	GLY	0	-0.010	0.001	28.031	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.042	-0.035	31.109	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.953	-0.971	32.978	0.028	0.028	0.000	0.000	0.000	0.000
90	A	98	GLY	0	-0.039	-0.019	31.518	0.002	0.002	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.016	-0.007	25.132	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.024	-0.022	28.062	0.002	0.002	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.018	-0.008	22.683	0.003	0.003	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.006	-0.015	24.257	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.013	0.010	22.172	0.012	0.012	0.000	0.000	0.000	0.000
96	A	104	LYS	1	0.880	0.952	18.802	-0.187	-0.187	0.000	0.000	0.000	0.000
97	A	105	ASN	0	-0.031	-0.025	22.909	0.016	0.016	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.021	-0.027	20.349	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	THR	0	0.012	-0.012	22.040	0.009	0.009	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.009	0.008	18.244	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.882	-0.949	18.153	0.266	0.266	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.003	0.003	19.704	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.035	0.018	20.780	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	112	ASN	0	-0.029	-0.024	15.808	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.030	-0.007	18.738	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.850	-0.896	21.858	0.105	0.105	0.000	0.000	0.000	0.000
107	A	115	THR	0	-0.007	-0.009	21.537	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.005	-0.007	20.679	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.030	-0.030	22.700	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.890	-0.948	26.027	0.091	0.091	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.013	0.009	23.208	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	LEU	0	-0.030	-0.016	23.513	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	121	HIS	0	-0.032	-0.005	27.063	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	122	ASP	-1	-0.926	-0.965	30.033	0.064	0.064	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.097	-0.050	27.919	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.065	-0.031	30.128	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.008	0.010	27.458	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.923	0.980	30.635	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.025	0.010	27.185	0.001	0.001	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.009	-0.019	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.054	0.038	27.070	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.022	0.013	27.986	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.029	0.023	27.221	0.008	0.008	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.069	-0.035	26.175	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.764	-0.879	27.041	0.095	0.095	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.740	-0.850	27.998	0.088	0.088	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.842	-0.891	27.361	0.092	0.092	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.020	-0.035	29.798	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.031	0.003	30.449	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.027	0.012	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.867	0.941	30.489	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.901	-0.958	29.075	0.096	0.096	0.000	0.000	0.000	0.000
133	A	141	SER	0	0.033	0.016	25.314	0.004	0.004	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.005	-0.006	21.531	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	TYR	0	-0.015	-0.004	18.192	0.013	0.013	0.000	0.000	0.000	0.000
136	A	144	THR	0	-0.003	-0.006	22.046	0.010	0.010	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.028	0.039	25.100	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.001	0.004	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.891	0.943	29.567	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.842	0.903	24.107	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.059	0.041	24.460	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.038	-0.032	23.527	0.014	0.014	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.071	0.012	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	152	ASN	0	0.026	0.016	26.335	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.001	-0.002	23.335	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.009	0.019	24.230	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.015	-0.018	26.597	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.001	0.002	29.065	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.793	-0.912	23.281	0.092	0.092	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.841	0.960	27.928	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.055	-0.023	30.280	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	160	VAL	0	0.023	-0.002	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	161	GLY	0	0.035	0.023	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.042	-0.026	30.736	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	163	ALA	0	-0.023	-0.011	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	ALA	0	0.040	0.018	31.899	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.900	-0.954	32.786	0.017	0.017	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.789	0.880	34.492	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.057	-0.028	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.850	-0.907	37.334	0.029	0.029	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.025	0.002	36.757	0.002	0.002	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.050	0.020	31.496	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.835	-0.902	35.003	0.047	0.047	0.000	0.000	0.000	0.000
164	A	172	ALA	0	0.017	0.019	37.375	0.001	0.001	0.000	0.000	0.000	0.000
165	A	173	CYS	0	-0.036	-0.016	33.044	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.037	0.014	33.070	0.003	0.003	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.945	-0.978	34.081	0.044	0.044	0.000	0.000	0.000	0.000
168	A	176	LEU	0	-0.048	-0.012	35.450	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.029	0.000	32.479	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.868	0.928	32.503	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.964	0.990	34.672	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.020	-0.017	33.968	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	ASN	0	0.025	0.010	31.259	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	ASN	0	-0.044	-0.033	33.479	0.003	0.003	0.000	0.000	0.000	0.000
175	A	183	GLN	0	-0.077	-0.036	36.463	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.016	0.024	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.052	-0.018	34.035	0.006	0.006	0.000	0.000	0.000	0.000
178	A	186	SER	0	0.006	-0.021	29.722	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.012	0.028	30.715	0.003	0.003	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.039	0.012	27.958	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.046	-0.006	28.796	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.032	-0.002	25.420	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.004	-0.008	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.026	0.012	25.533	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.031	0.001	21.058	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.032	0.000	17.155	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.068	-0.033	15.867	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	196	NME	0	-0.009	0.014	12.201	0.042	0.042	0.000	0.000	0.000	0.000
189	A	202	ACE	0	-0.001	-0.028	17.470	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.015	-0.010	16.974	0.019	0.019	0.000	0.000	0.000	0.000
191	A	204	PHE	0	-0.010	-0.010	19.243	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	205	THR	0	-0.048	-0.031	23.091	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	206	LEU	0	-0.006	0.005	26.149	0.002	0.002	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.004	0.002	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	208	ASP	-1	-0.894	-0.963	32.077	0.030	0.030	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.090	-0.050	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	210	GLU	-1	-0.869	-0.903	32.430	0.051	0.051	0.000	0.000	0.000	0.000
198	A	211	MET	0	-0.041	-0.019	30.781	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.798	-0.899	26.785	0.086	0.086	0.000	0.000	0.000	0.000
200	A	213	PHE	0	-0.009	-0.018	29.593	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	GLY	0	0.065	0.018	30.319	0.002	0.002	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.040	0.004	23.958	0.005	0.005	0.000	0.000	0.000	0.000
203	A	216	GLY	0	0.015	0.026	23.462	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	217	ILE	0	0.029	-0.011	19.562	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	218	HIS	1	0.839	0.949	16.928	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.008	0.010	18.544	0.013	0.013	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.858	-0.940	20.683	0.175	0.175	0.000	0.000	0.000	0.000
208	A	221	PRO	0	-0.006	-0.013	22.863	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	222	GLY	0	-0.007	-0.012	26.224	0.003	0.003	0.000	0.000	0.000	0.000
210	A	223	ILE	0	-0.109	-0.058	29.080	0.000	0.000	0.000	0.000	0.000	0.000
211	A	224	ASP	-1	-0.832	-0.866	32.727	0.054	0.054	0.000	0.000	0.000	0.000
212	A	225	ARG	1	0.883	0.970	27.124	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.783	0.828	33.108	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	227	PRO	0	-0.014	-0.016	35.196	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	PHE	0	0.035	0.026	34.587	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	SER	0	-0.073	-0.025	36.714	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	230	SER	0	0.003	-0.067	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.042	0.018	34.397	0.002	0.002	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.873	-0.951	37.836	0.025	0.025	0.000	0.000	0.000	0.000
220	A	233	GLN	0	0.004	0.032	40.750	0.001	0.001	0.000	0.000	0.000	0.000
221	A	234	THR	0	0.067	0.040	34.125	0.002	0.002	0.000	0.000	0.000	0.000
222	A	235	VAL	0	0.004	-0.002	36.104	0.003	0.003	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.841	-0.897	37.763	0.030	0.030	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.807	-0.893	37.414	0.044	0.044	0.000	0.000	0.000	0.000
225	A	238	MET	0	-0.036	-0.004	31.876	0.002	0.002	0.000	0.000	0.000	0.000
226	A	239	PHE	0	-0.010	-0.023	36.596	0.002	0.002	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.834	-0.918	39.133	0.035	0.035	0.000	0.000	0.000	0.000
228	A	241	THR	0	-0.037	-0.027	35.895	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.052	-0.020	34.301	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	LEU	0	-0.031	-0.009	37.964	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.035	-0.012	40.914	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	ASN	0	-0.061	-0.038	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	246	GLY	0	0.026	0.021	38.099	0.003	0.003	0.000	0.000	0.000	0.000
234	A	247	SER	0	-0.050	-0.020	39.376	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.002	-0.015	32.956	0.003	0.003	0.000	0.000	0.000	0.000
236	A	249	HIS	0	0.008	0.018	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.723	0.834	33.505	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	251	THR	0	0.019	0.000	35.135	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.037	-0.002	30.905	0.006	0.006	0.000	0.000	0.000	0.000
240	A	253	ARG	1	0.886	0.926	28.800	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	254	PHE	0	-0.030	-0.027	31.024	0.005	0.005	0.000	0.000	0.000	0.000
242	A	255	TRP	0	0.005	0.012	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.855	-0.926	32.325	0.049	0.049	0.000	0.000	0.000	0.000
244	A	257	TYR	0	-0.040	-0.054	33.883	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	258	GLN	0	-0.022	-0.009	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	259	GLN	0	-0.082	-0.042	38.934	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	260	GLY	0	-0.006	0.022	35.306	0.000	0.000	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.059	-0.031	34.400	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	TRP	0	-0.042	-0.005	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	263	GLN	0	0.018	0.022	33.937	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.955	-0.992	34.998	0.080	0.080	0.000	0.000	0.000	0.000
252	A	265	GLU	-1	-0.945	-0.972	36.530	0.050	0.050	0.000	0.000	0.000	0.000
253	A	266	GLN	0	-0.063	-0.025	37.432	0.001	0.001	0.000	0.000	0.000	0.000
254	A	267	GLN	0	0.044	0.027	36.539	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	268	THR	0	-0.034	-0.032	39.026	0.002	0.002	0.000	0.000	0.000	0.000
256	A	269	LYS	1	0.845	0.943	34.285	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	270	GLN	0	0.001	-0.005	40.105	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.016	0.008	41.221	0.002	0.002	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.038	-0.009	38.794	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	273	GLN	0	-0.027	-0.024	42.800	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	SER	0	0.008	0.003	46.482	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	275	GLY	0	-0.014	-0.009	49.108	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	ASP	-1	-0.849	-0.915	44.000	0.033	0.033	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.837	0.896	44.277	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	278	VAL	0	-0.013	-0.015	39.367	0.002	0.002	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.012	0.008	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.001	-0.007	35.837	0.003	0.003	0.000	0.000	0.000	0.000
268	A	281	LEU	0	0.003	0.002	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	282	VAL	0	-0.025	-0.014	31.628	0.003	0.003	0.000	0.000	0.000	0.000
270	A	283	ASN	0	0.019	-0.007	24.252	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	284	ASN	0	0.020	0.004	24.731	0.007	0.007	0.000	0.000	0.000	0.000
272	A	285	LEU	0	-0.002	-0.015	22.751	0.004	0.004	0.000	0.000	0.000	0.000
273	A	286	GLY	0	0.059	0.027	21.014	0.012	0.012	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.046	-0.010	21.938	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	288	THR	0	-0.063	-0.034	24.065	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	289	PRO	0	0.014	0.006	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	LEU	0	0.047	0.006	29.597	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	SER	0	-0.006	-0.014	31.107	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	GLU	-1	-0.914	-0.964	32.291	0.023	0.023	0.000	0.000	0.000	0.000
280	A	293	LEU	0	0.013	0.006	28.890	0.002	0.002	0.000	0.000	0.000	0.000
281	A	294	TYR	0	0.021	0.009	33.152	0.002	0.002	0.000	0.000	0.000	0.000
282	A	295	GLY	0	-0.006	0.011	36.532	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	296	VAL	0	0.017	0.008	33.569	0.000	0.000	0.000	0.000	0.000	0.000
284	A	297	TYR	0	0.001	-0.004	36.442	0.001	0.001	0.000	0.000	0.000	0.000
285	A	298	ASN	0	-0.009	-0.006	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	299	ARG	1	0.835	0.925	39.936	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	300	LEU	0	0.052	0.003	36.425	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	THR	0	-0.007	0.002	40.279	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	THR	0	-0.030	-0.002	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	ARG	1	0.783	0.881	42.576	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	304	CYS	0	0.000	0.008	41.368	0.001	0.001	0.000	0.000	0.000	0.000
292	A	305	GLN	0	0.001	0.013	44.334	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	GLN	0	-0.069	-0.039	47.746	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	ALA	0	-0.035	-0.004	45.853	0.000	0.000	0.000	0.000	0.000	0.000
295	A	308	GLY	0	-0.003	-0.001	47.946	0.001	0.001	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.013	0.000	42.272	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	THR	0	-0.011	-0.006	45.726	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	311	ILE	0	-0.006	-0.017	39.662	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	GLU	-1	-0.868	-0.904	41.712	0.020	0.020	0.000	0.000	0.000	0.000
300	A	313	ARG	1	0.758	0.869	37.660	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	314	ASN	0	-0.034	-0.022	36.094	0.002	0.002	0.000	0.000	0.000	0.000
302	A	315	LEU	0	0.030	0.030	29.381	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	316	ILE	0	0.001	-0.002	31.588	0.003	0.003	0.000	0.000	0.000	0.000
304	A	317	GLY	0	0.000	-0.006	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	318	ALA	0	-0.014	0.003	22.854	0.005	0.005	0.000	0.000	0.000	0.000
306	A	319	TYR	0	0.033	0.016	23.556	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	320	CYS	0	0.008	0.009	21.522	0.010	0.010	0.000	0.000	0.000	0.000
308	A	321	THR	0	-0.058	-0.004	18.628	0.004	0.004	0.000	0.000	0.000	0.000
309	A	322	SER	0	-0.012	-0.023	17.805	0.017	0.017	0.000	0.000	0.000	0.000
310	A	323	LEU	0	0.008	-0.011	12.234	0.000	0.000	0.000	0.000	0.000	0.000
311	A	324	ASP	-1	-0.828	-0.913	16.327	0.065	0.065	0.000	0.000	0.000	0.000
312	A	325	MET	0	-0.012	0.010	18.915	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	326	THR	0	-0.006	0.008	21.286	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	327	GLY	0	0.067	0.020	24.919	0.002	0.002	0.000	0.000	0.000	0.000
315	A	328	PHE	0	-0.022	0.001	26.538	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.038	0.010	27.544	0.006	0.006	0.000	0.000	0.000	0.000
317	A	330	ILE	0	-0.042	-0.012	29.319	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	331	THR	0	0.030	0.007	30.311	0.005	0.005	0.000	0.000	0.000	0.000
319	A	332	LEU	0	-0.035	-0.010	32.665	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	333	LEU	0	0.037	0.016	33.618	0.003	0.003	0.000	0.000	0.000	0.000
321	A	334	LYS	1	0.900	0.969	36.643	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	335	VAL	0	-0.047	-0.028	38.345	0.002	0.002	0.000	0.000	0.000	0.000
323	A	336	ASP	-1	-0.877	-0.928	41.056	0.029	0.029	0.000	0.000	0.000	0.000
324	A	337	ASP	-1	-0.835	-0.931	42.981	0.021	0.021	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.934	-0.962	42.848	0.025	0.025	0.000	0.000	0.000	0.000
326	A	339	THR	0	-0.019	-0.044	37.738	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	LEU	0	-0.026	-0.017	38.901	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	ALA	0	0.012	0.017	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	342	LEU	0	-0.017	-0.007	36.612	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	343	TRP	0	-0.001	-0.016	32.039	0.002	0.002	0.000	0.000	0.000	0.000
331	A	344	ASP	-1	-0.799	-0.912	36.202	0.019	0.019	0.000	0.000	0.000	0.000
332	A	345	ALA	0	-0.069	-0.015	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	PRO	0	-0.043	-0.036	35.435	0.001	0.001	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.002	0.018	29.293	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	HIS	1	0.793	0.890	29.615	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	349	THR	0	0.000	0.011	24.490	0.001	0.001	0.000	0.000	0.000	0.000
337	A	350	PRO	0	-0.015	-0.009	21.134	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	351	ALA	0	-0.007	0.007	22.916	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	352	LEU	0	-0.037	-0.010	24.799	0.000	0.000	0.000	0.000	0.000	0.000
340	A	353	ASN	0	0.045	0.022	28.248	0.000	0.000	0.000	0.000	0.000	0.000
341	A	354	TRP	0	-0.029	-0.013	30.808	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	355	GLY	0	0.028	0.023	34.531	0.002	0.002	0.000	0.000	0.000	0.000
343	A	356	LYS	0	0.069	0.031	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )