FMO DATABASE

FMODB ID: ZVV2N

Calculation Name: 3PP8-A-Xray372

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: 3PP8

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8ZQ30

Base Structure: X-ray

Registration Date: 2023-09-21

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4441950.139938
FMO2-HF: Nuclear repulsion	4320231.353869
FMO2-HF: Total energy	-121718.786069
FMO2-MP2: Total energy	-122076.677797

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-2.622	-6.02	0.382	5.343	-2.323	0.005

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.003

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	0	ALA	0	-0.020	0.004	2.796	0.414	-3.553	0.376	5.574	-1.982	0.006
4	A	1	MET	0	0.009	0.033	3.500	-2.287	-1.779	0.007	-0.227	-0.287	-0.001
5	A	2	GLU	-1	-0.811	-0.876	5.316	0.390	0.390	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.001	0.001	7.507	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.008	0.010	11.299	0.045	0.045	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.020	0.002	13.984	0.007	0.007	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.019	0.005	17.677	0.000	0.000	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.075	0.022	20.973	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	8	PRO	0	-0.026	0.010	24.598	0.003	0.003	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.001	-0.011	27.771	0.002	0.002	0.000	0.000	0.000	0.000
13	A	10	PHE	0	-0.015	-0.001	25.558	0.004	0.004	0.000	0.000	0.000	0.000
14	A	11	ASN	0	0.029	0.005	25.874	0.002	0.002	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.077	0.029	21.293	0.006	0.006	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.034	0.024	21.256	0.007	0.007	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.017	-0.007	21.812	0.013	0.013	0.000	0.000	0.000	0.000
18	A	15	TRP	0	0.044	0.003	21.167	0.009	0.009	0.000	0.000	0.000	0.000
19	A	16	VAL	0	0.018	0.015	16.295	0.006	0.006	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.040	0.016	17.723	0.008	0.008	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.068	-0.034	19.887	0.014	0.014	0.000	0.000	0.000	0.000
22	A	19	LEU	0	0.019	0.001	15.922	0.007	0.007	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.869	-0.926	14.935	0.212	0.212	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.824	0.895	16.314	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.024	0.004	18.531	0.003	0.003	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.049	-0.025	13.360	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	24	PRO	0	0.029	0.014	13.293	0.038	0.038	0.000	0.000	0.000	0.000
28	A	25	HIS	0	-0.034	-0.006	10.035	0.041	0.041	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.026	-0.017	8.747	0.202	0.202	0.000	0.000	0.000	0.000
30	A	27	ARG	1	0.834	0.907	4.439	-1.542	-1.481	-0.001	-0.004	-0.054	0.000
31	A	28	VAL	0	0.013	-0.003	9.994	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	29	ARG	1	0.755	0.846	9.062	0.241	0.241	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.816	-0.895	14.643	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.048	-0.021	15.600	0.010	0.010	0.000	0.000	0.000	0.000
35	A	32	LYS	1	0.830	0.885	17.615	0.003	0.003	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.022	0.001	19.176	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.036	0.026	19.660	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.796	-0.863	13.450	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.000	-0.009	14.946	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	ASN	0	-0.031	-0.007	10.063	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	38	PRO	0	0.041	0.011	6.441	0.034	0.034	0.000	0.000	0.000	0.000
42	A	39	ALA	0	0.009	0.000	8.095	0.115	0.115	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.793	-0.863	6.264	-0.926	-0.926	0.000	0.000	0.000	0.000
44	A	41	TYR	0	-0.001	-0.043	9.009	0.076	0.076	0.000	0.000	0.000	0.000
45	A	42	ALA	0	0.014	0.010	12.512	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.015	0.005	15.423	0.017	0.017	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.020	-0.008	18.431	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	TRP	0	0.001	0.005	21.544	0.006	0.006	0.000	0.000	0.000	0.000
49	A	46	GLN	0	-0.009	-0.016	25.284	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	47	PRO	0	0.037	0.040	22.243	0.002	0.002	0.000	0.000	0.000	0.000
51	A	48	PRO	0	0.021	0.012	22.784	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	VAL	0	0.009	0.005	23.066	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.815	-0.935	21.599	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	51	MET	0	-0.028	0.006	17.458	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.048	-0.037	17.188	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.042	0.026	18.252	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	54	GLY	0	-0.019	0.005	18.573	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.780	0.895	11.482	0.254	0.254	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.876	0.932	12.152	0.332	0.332	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.011	-0.008	11.567	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.823	0.888	7.717	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.006	-0.003	13.207	0.043	0.043	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.017	-0.005	15.401	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.025	0.002	16.011	0.015	0.015	0.000	0.000	0.000	0.000
65	A	62	VAL	0	-0.018	-0.012	20.196	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.017	-0.001	21.128	0.010	0.010	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.007	-0.013	24.540	0.002	0.002	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.009	-0.004	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	GLY	0	0.018	-0.003	30.076	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.055	0.020	27.280	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.736	-0.825	29.812	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.013	0.022	30.606	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.020	-0.004	24.251	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	71	LEU	0	0.048	0.018	27.440	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.029	-0.032	29.297	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.881	0.933	26.954	0.046	0.046	0.000	0.000	0.000	0.000
77	A	74	LEU	0	0.014	-0.011	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	75	ASN	0	-0.021	-0.005	27.665	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	76	ALA	0	-0.036	-0.015	30.939	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	HIS	1	0.750	0.857	27.237	0.064	0.064	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.067	0.029	26.603	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.814	-0.884	24.395	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	80	MET	0	-0.067	-0.022	22.596	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	81	LEU	0	0.020	-0.004	17.897	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.793	-0.853	18.682	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	83	ALA	0	0.013	0.000	20.707	0.006	0.006	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.070	-0.046	18.732	0.007	0.007	0.000	0.000	0.000	0.000
88	A	85	ILE	0	-0.026	0.003	16.174	0.007	0.007	0.000	0.000	0.000	0.000
89	A	86	PRO	0	0.007	0.023	17.473	0.012	0.012	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.001	-0.006	19.486	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.032	0.006	19.184	0.010	0.010	0.000	0.000	0.000	0.000
92	A	89	ARG	1	0.769	0.875	23.124	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.010	0.017	23.984	0.005	0.005	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.763	-0.900	26.856	0.041	0.041	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.859	-0.905	29.308	0.028	0.028	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.085	-0.044	31.845	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.071	0.031	32.484	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.047	-0.020	33.073	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	GLY	0	-0.013	-0.005	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	97	LEU	0	0.048	0.029	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	GLN	0	0.011	0.011	34.353	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	MET	0	0.025	0.020	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	100	GLN	0	-0.072	-0.045	42.141	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.905	-0.958	40.782	0.026	0.026	0.000	0.000	0.000	0.000
105	A	102	TYR	0	0.013	-0.018	42.744	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.001	-0.012	45.253	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.011	-0.008	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	105	SER	0	0.018	0.016	48.433	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	GLN	0	0.000	-0.004	49.602	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	VAL	0	-0.001	-0.002	51.348	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.007	-0.001	53.082	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	HIS	0	-0.010	0.002	53.917	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	TRP	0	-0.017	-0.015	51.652	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	PHE	0	-0.018	0.008	57.369	0.000	0.000	0.000	0.000	0.000	0.000
115	A	112	ARG	1	0.790	0.879	58.967	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.857	0.916	60.548	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	114	PHE	0	0.010	-0.007	56.354	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	ASP	-1	-0.804	-0.884	57.554	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.778	-0.882	59.058	0.006	0.006	0.000	0.000	0.000	0.000
120	A	117	TYR	0	0.014	0.002	62.059	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	GLN	0	-0.017	0.004	55.314	0.000	0.000	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.014	0.007	60.782	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.006	-0.009	62.787	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.896	0.940	60.322	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	122	ASN	0	-0.035	-0.022	59.438	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	GLN	0	-0.021	-0.001	63.863	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.024	-0.001	66.840	0.000	0.000	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.009	0.002	68.548	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	TRP	0	0.007	-0.008	68.587	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.932	0.969	69.874	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	128	PRO	0	0.023	0.011	69.458	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.023	-0.006	65.913	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.013	-0.011	69.222	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.830	-0.893	64.870	0.010	0.010	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.021	0.000	61.971	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	THR	0	0.004	-0.010	65.051	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.865	0.912	59.124	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.880	-0.950	62.152	0.008	0.008	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.817	-0.871	63.910	0.006	0.006	0.000	0.000	0.000	0.000
140	A	137	PHE	0	-0.018	-0.020	57.209	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.013	-0.023	58.783	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.013	0.005	52.298	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.063	0.015	53.754	0.000	0.000	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.032	-0.017	47.224	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	MET	0	-0.005	0.015	48.440	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.038	0.004	44.801	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	ALA	0	-0.033	-0.013	44.710	0.001	0.001	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.027	-0.003	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.026	0.011	36.923	0.000	0.000	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.046	0.029	37.305	0.001	0.001	0.000	0.000	0.000	0.000
151	A	148	GLY	0	0.056	0.032	41.068	0.000	0.000	0.000	0.000	0.000	0.000
152	A	149	ALA	0	-0.009	-0.002	43.481	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.828	0.901	40.911	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	151	VAL	0	0.046	0.026	44.054	0.000	0.000	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.029	0.010	46.389	0.000	0.000	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.807	-0.882	45.760	0.021	0.021	0.000	0.000	0.000	0.000
157	A	154	SER	0	-0.031	-0.030	47.189	0.000	0.000	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.017	0.008	49.238	0.000	0.000	0.000	0.000	0.000	0.000
159	A	156	GLN	0	-0.013	-0.020	51.787	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	ALA	0	-0.016	0.007	52.182	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	TRP	0	-0.020	0.000	51.727	0.000	0.000	0.000	0.000	0.000	0.000
162	A	159	GLY	0	0.022	0.012	56.088	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	160	PHE	0	-0.031	-0.009	55.198	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	161	PRO	0	0.010	0.009	57.487	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.003	0.012	52.011	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.811	0.886	54.800	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	164	CYS	0	-0.055	-0.018	49.769	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	TRP	0	0.014	0.001	48.570	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	166	SER	0	0.004	-0.022	47.115	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	ARG	1	0.904	0.948	43.607	0.005	0.005	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.009	-0.018	46.370	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	ARG	1	0.877	0.945	48.609	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	170	LYS	1	0.932	0.955	43.595	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	171	SER	0	0.028	0.006	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	TRP	0	-0.022	0.001	44.987	0.001	0.001	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.031	0.002	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.037	0.028	52.764	0.000	0.000	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.050	-0.017	51.219	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.782	-0.826	54.515	0.006	0.006	0.000	0.000	0.000	0.000
180	A	177	SER	0	-0.014	-0.022	51.906	0.000	0.000	0.000	0.000	0.000	0.000
181	A	178	TYR	0	0.000	-0.015	53.821	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.054	-0.050	51.516	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	GLY	0	0.044	0.032	51.885	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.899	0.940	50.207	0.005	0.005	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.871	-0.937	54.852	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	183	GLU	-1	-0.789	-0.881	56.457	0.002	0.002	0.000	0.000	0.000	0.000
187	A	184	LEU	0	-0.042	-0.009	53.054	0.001	0.001	0.000	0.000	0.000	0.000
188	A	185	ARG	1	0.969	0.980	56.153	0.000	0.000	0.000	0.000	0.000	0.000
189	A	186	ALA	0	-0.007	0.006	59.540	0.000	0.000	0.000	0.000	0.000	0.000
190	A	187	PHE	0	0.014	0.009	52.253	0.000	0.000	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.025	0.005	54.749	0.001	0.001	0.000	0.000	0.000	0.000
192	A	189	ASN	0	0.006	-0.014	58.236	0.000	0.000	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.022	0.009	60.546	0.001	0.001	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.035	-0.003	55.139	0.001	0.001	0.000	0.000	0.000	0.000
195	A	192	ARG	1	0.805	0.902	58.498	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	193	VAL	0	0.011	-0.005	53.186	0.000	0.000	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.030	0.019	51.606	0.000	0.000	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.013	-0.013	47.123	0.000	0.000	0.000	0.000	0.000	0.000
199	A	196	ASN	0	-0.040	-0.032	44.737	0.000	0.000	0.000	0.000	0.000	0.000
200	A	197	LEU	0	0.022	-0.012	42.044	0.000	0.000	0.000	0.000	0.000	0.000
201	A	198	LEU	0	-0.016	-0.005	42.356	0.000	0.000	0.000	0.000	0.000	0.000
202	A	199	PRO	0	-0.004	-0.002	38.448	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.010	-0.004	37.830	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.020	-0.025	39.639	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.084	0.030	41.895	0.000	0.000	0.000	0.000	0.000	0.000
206	A	203	GLN	0	0.027	0.024	43.561	0.001	0.001	0.000	0.000	0.000	0.000
207	A	204	THR	0	0.014	0.017	44.099	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.018	0.002	43.307	0.001	0.001	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.015	0.006	45.883	0.000	0.000	0.000	0.000	0.000	0.000
210	A	207	ILE	0	-0.041	-0.009	48.174	0.000	0.000	0.000	0.000	0.000	0.000
211	A	208	ILE	0	-0.012	-0.008	48.873	0.001	0.001	0.000	0.000	0.000	0.000
212	A	209	ASN	0	-0.006	-0.011	51.649	0.000	0.000	0.000	0.000	0.000	0.000
213	A	210	SER	0	0.041	-0.011	54.132	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.951	-0.955	56.033	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	212	LEU	0	-0.035	-0.021	52.475	0.000	0.000	0.000	0.000	0.000	0.000
216	A	213	LEU	0	-0.010	-0.030	54.505	0.001	0.001	0.000	0.000	0.000	0.000
217	A	214	ASP	-1	-0.872	-0.942	57.733	0.000	0.000	0.000	0.000	0.000	0.000
218	A	215	GLN	0	-0.118	-0.061	59.362	0.001	0.001	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.012	0.014	56.080	0.000	0.000	0.000	0.000	0.000	0.000
220	A	217	PRO	0	-0.019	0.004	60.484	0.000	0.000	0.000	0.000	0.000	0.000
221	A	218	ASP	-1	-0.821	-0.920	62.280	0.002	0.002	0.000	0.000	0.000	0.000
222	A	219	GLY	0	-0.015	0.005	62.813	0.000	0.000	0.000	0.000	0.000	0.000
223	A	220	ALA	0	-0.008	0.015	58.432	0.001	0.001	0.000	0.000	0.000	0.000
224	A	221	TYR	0	-0.034	-0.037	55.062	0.000	0.000	0.000	0.000	0.000	0.000
225	A	222	VAL	0	0.006	0.000	50.573	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.015	0.014	47.084	0.000	0.000	0.000	0.000	0.000	0.000
227	A	224	ASN	0	-0.023	-0.019	44.824	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	LEU	0	0.028	-0.002	42.344	0.001	0.001	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.023	0.019	40.341	0.000	0.000	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.802	0.853	35.301	0.005	0.005	0.000	0.000	0.000	0.000
231	A	228	GLY	0	0.091	0.069	41.051	0.000	0.000	0.000	0.000	0.000	0.000
232	A	229	VAL	0	0.031	0.011	40.877	0.000	0.000	0.000	0.000	0.000	0.000
233	A	230	HIS	0	-0.047	-0.018	41.872	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	VAL	0	-0.018	-0.008	45.816	0.001	0.001	0.000	0.000	0.000	0.000
235	A	232	GLN	0	0.026	0.030	48.131	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	233	GLU	-1	-0.781	-0.897	46.236	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	234	ALA	0	0.003	0.004	50.891	0.001	0.001	0.000	0.000	0.000	0.000
238	A	235	ASP	-1	-0.770	-0.876	54.167	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.020	-0.008	50.842	0.001	0.001	0.000	0.000	0.000	0.000
240	A	237	LEU	0	-0.008	-0.003	53.311	0.001	0.001	0.000	0.000	0.000	0.000
241	A	238	ALA	0	0.023	0.020	56.389	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	ALA	0	0.023	0.026	57.564	0.000	0.000	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.024	0.004	54.791	0.001	0.001	0.000	0.000	0.000	0.000
244	A	241	ASP	-1	-0.876	-0.917	59.260	0.002	0.002	0.000	0.000	0.000	0.000
245	A	242	SER	0	-0.066	-0.044	62.071	0.000	0.000	0.000	0.000	0.000	0.000
246	A	243	GLY	0	-0.019	-0.005	62.999	0.000	0.000	0.000	0.000	0.000	0.000
247	A	244	LYS	1	0.814	0.920	60.429	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	245	LEU	0	-0.060	-0.030	55.643	0.000	0.000	0.000	0.000	0.000	0.000
249	A	246	LYS	1	0.829	0.917	59.684	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	247	GLY	0	0.019	-0.007	56.979	0.000	0.000	0.000	0.000	0.000	0.000
251	A	248	ALA	0	-0.017	-0.005	52.128	0.000	0.000	0.000	0.000	0.000	0.000
252	A	249	MET	0	-0.045	-0.013	46.703	0.001	0.001	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.011	-0.003	46.115	0.000	0.000	0.000	0.000	0.000	0.000
254	A	251	ASP	-1	-0.731	-0.818	39.906	0.011	0.011	0.000	0.000	0.000	0.000
255	A	252	VAL	0	-0.049	-0.022	39.674	0.000	0.000	0.000	0.000	0.000	0.000
256	A	253	PHE	0	0.002	-0.023	41.256	0.000	0.000	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.075	-0.062	41.486	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	255	GLN	0	-0.045	-0.023	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.810	-0.864	37.360	0.001	0.001	0.000	0.000	0.000	0.000
260	A	257	PRO	0	0.001	-0.026	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	258	LEU	0	0.007	0.025	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	259	PRO	0	0.036	0.016	42.779	0.001	0.001	0.000	0.000	0.000	0.000
263	A	260	GLN	0	0.033	0.019	44.698	0.000	0.000	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.842	-0.933	47.022	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	262	SER	0	-0.013	0.010	47.906	0.000	0.000	0.000	0.000	0.000	0.000
266	A	263	PRO	0	0.013	-0.018	49.802	0.001	0.001	0.000	0.000	0.000	0.000
267	A	264	LEU	0	0.024	0.018	48.068	0.001	0.001	0.000	0.000	0.000	0.000
268	A	265	TRP	0	-0.049	-0.026	43.746	0.002	0.002	0.000	0.000	0.000	0.000
269	A	266	ARG	1	0.797	0.885	50.513	0.000	0.000	0.000	0.000	0.000	0.000
270	A	267	HIS	0	-0.001	-0.005	53.784	0.001	0.001	0.000	0.000	0.000	0.000
271	A	268	PRO	0	-0.028	-0.014	54.981	0.001	0.001	0.000	0.000	0.000	0.000
272	A	269	ARG	1	0.765	0.860	56.686	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	270	VAL	0	0.013	0.011	50.351	0.000	0.000	0.000	0.000	0.000	0.000
274	A	271	ALA	0	0.020	0.022	50.011	0.000	0.000	0.000	0.000	0.000	0.000
275	A	272	MET	0	-0.025	-0.019	46.158	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	273	THR	0	-0.015	-0.028	42.217	0.001	0.001	0.000	0.000	0.000	0.000
277	A	274	PRO	0	-0.019	-0.008	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	275	HIS	1	0.810	0.891	36.758	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	276	ILE	0	-0.052	-0.048	36.124	0.001	0.001	0.000	0.000	0.000	0.000
280	A	277	ALA	0	-0.012	-0.005	37.878	0.002	0.002	0.000	0.000	0.000	0.000
281	A	278	ALA	0	-0.025	-0.024	36.623	0.001	0.001	0.000	0.000	0.000	0.000
282	A	279	VAL	0	-0.001	0.001	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	280	THR	0	0.003	0.004	28.817	0.001	0.001	0.000	0.000	0.000	0.000
284	A	281	ARG	1	0.903	0.953	29.962	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	282	PRO	0	0.013	0.002	26.232	0.003	0.003	0.000	0.000	0.000	0.000
286	A	283	ALA	0	0.021	0.002	25.339	0.003	0.003	0.000	0.000	0.000	0.000
287	A	284	GLU	-1	-0.843	-0.908	25.591	0.047	0.047	0.000	0.000	0.000	0.000
288	A	285	ALA	0	0.019	0.005	24.664	0.001	0.001	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.026	-0.010	20.458	0.000	0.000	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.824	-0.879	20.986	0.101	0.101	0.000	0.000	0.000	0.000
291	A	288	TYR	0	-0.010	-0.019	22.070	0.005	0.005	0.000	0.000	0.000	0.000
292	A	289	ILE	0	-0.028	-0.007	17.292	0.001	0.001	0.000	0.000	0.000	0.000
293	A	290	SER	0	0.010	-0.006	17.212	0.005	0.005	0.000	0.000	0.000	0.000
294	A	291	ARG	1	0.788	0.896	17.862	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	292	THR	0	-0.002	-0.017	19.377	0.009	0.009	0.000	0.000	0.000	0.000
296	A	293	ILE	0	-0.017	-0.014	13.125	0.002	0.002	0.000	0.000	0.000	0.000
297	A	294	THR	0	-0.039	-0.032	15.108	0.038	0.038	0.000	0.000	0.000	0.000
298	A	295	GLN	0	-0.026	-0.011	16.583	0.014	0.014	0.000	0.000	0.000	0.000
299	A	296	LEU	0	-0.003	0.002	15.085	0.004	0.004	0.000	0.000	0.000	0.000
300	A	297	GLU	-1	-0.820	-0.882	9.773	0.296	0.296	0.000	0.000	0.000	0.000
301	A	298	LYS	1	0.768	0.877	13.142	-0.139	-0.139	0.000	0.000	0.000	0.000
302	A	299	GLY	0	-0.021	0.004	15.978	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	300	GLU	-1	-0.847	-0.904	17.761	0.143	0.143	0.000	0.000	0.000	0.000
304	A	301	PRO	0	-0.021	-0.026	20.791	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	302	VAL	0	0.011	0.018	20.006	0.007	0.007	0.000	0.000	0.000	0.000
306	A	303	THR	0	0.024	0.006	23.389	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.034	0.021	24.723	0.002	0.002	0.000	0.000	0.000	0.000
308	A	305	GLN	0	-0.034	-0.006	22.211	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	306	VAL	0	-0.086	-0.050	25.115	0.003	0.003	0.000	0.000	0.000	0.000
310	A	307	ASP	-1	-0.833	-0.912	26.163	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	308	ARG	1	0.797	0.868	21.687	0.083	0.083	0.000	0.000	0.000	0.000
312	A	309	ALA	0	-0.054	-0.013	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)