FMO DATABASE

FMODB ID: 1NNVZ

Calculation Name: 5EE0-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: 5EE0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6Z1J6

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	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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5777324.521438
FMO2-HF: Nuclear repulsion	5632896.713415
FMO2-HF: Total energy	-144427.808023
FMO2-MP2: Total energy	-144851.701523

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:16:PRO)

Summations of interaction energy for fragment #1(A:16: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.
-14.98	-9.937	2.519	-2.749	-4.812	0.011

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.038

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	18	LEU	0	0.066	0.049	3.795	-0.975	0.823	-0.034	-0.780	-0.984	-0.001
4	A	19	GLY	0	0.018	0.007	7.198	0.397	0.397	0.000	0.000	0.000	0.000
5	A	20	ARG	1	0.790	0.869	8.072	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	21	PHE	0	-0.006	-0.018	4.920	0.166	0.166	0.000	0.000	0.000	0.000
7	A	22	SER	0	-0.003	-0.015	9.824	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.057	0.019	12.567	0.104	0.104	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.021	0.007	14.999	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.050	-0.011	11.724	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	26	LYS	1	0.924	0.950	16.347	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.016	0.013	17.964	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.040	0.018	20.083	0.009	0.009	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.059	-0.028	22.838	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.030	0.006	23.981	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.038	0.015	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.022	0.020	29.928	0.003	0.003	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.017	-0.005	33.298	0.006	0.006	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.003	0.002	36.435	0.000	0.000	0.000	0.000	0.000	0.000
20	A	35	VAL	0	0.071	0.033	32.299	0.000	0.000	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.000	0.005	34.584	0.001	0.001	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.872	0.930	29.505	0.034	0.034	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.067	0.024	32.426	0.004	0.004	0.000	0.000	0.000	0.000
24	A	39	THR	0	-0.028	-0.018	34.868	0.004	0.004	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.032	0.004	27.000	0.005	0.005	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.053	0.032	29.261	0.005	0.005	0.000	0.000	0.000	0.000
27	A	42	ASN	0	0.008	0.016	31.877	0.009	0.009	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.046	-0.010	33.245	0.004	0.004	0.000	0.000	0.000	0.000
29	A	44	VAL	0	-0.012	-0.017	28.516	0.007	0.007	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.019	-0.011	31.464	0.009	0.009	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.836	0.927	33.375	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.082	-0.030	31.481	0.003	0.003	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.072	-0.043	30.685	0.011	0.011	0.000	0.000	0.000	0.000
34	A	49	ILE	0	-0.044	-0.036	27.939	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	PRO	0	0.031	0.021	31.813	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.079	0.040	31.928	0.008	0.008	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.877	-0.933	32.739	0.083	0.083	0.000	0.000	0.000	0.000
38	A	53	ASN	0	-0.056	-0.037	31.543	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.066	-0.051	26.432	0.016	0.016	0.000	0.000	0.000	0.000
40	A	55	PRO	0	0.049	0.034	30.404	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	PHE	0	-0.044	-0.024	28.758	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	57	CYS	0	-0.105	-0.041	26.542	0.010	0.010	0.000	0.000	0.000	0.000
43	A	58	THR	0	0.009	-0.002	28.342	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	59	ILE	0	-0.009	0.008	28.353	0.003	0.003	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.894	-0.935	29.809	0.037	0.037	0.000	0.000	0.000	0.000
46	A	61	PRO	0	-0.012	-0.028	31.784	0.001	0.001	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.086	-0.037	28.837	0.003	0.003	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.836	-0.908	26.025	0.062	0.062	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.019	0.013	27.356	0.000	0.000	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.812	0.887	23.912	-0.146	-0.146	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.033	0.039	26.179	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	67	TYR	0	0.032	0.023	25.828	0.017	0.017	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.021	-0.018	21.977	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	69	PRO	0	0.029	0.029	25.259	0.007	0.007	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.735	-0.850	23.081	0.250	0.250	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.840	-0.907	26.315	0.115	0.115	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.694	0.819	19.775	-0.305	-0.305	0.000	0.000	0.000	0.000
58	A	73	PHE	0	0.033	0.003	26.487	0.004	0.004	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.820	-0.908	28.030	0.131	0.131	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.029	-0.017	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	76	LEU	0	-0.017	-0.015	26.799	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	77	CYS	0	0.004	0.012	31.246	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	GLN	0	0.001	0.010	33.641	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.052	-0.011	32.988	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	80	TYR	0	-0.039	-0.040	31.427	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.796	0.905	36.079	-0.115	-0.115	0.000	0.000	0.000	0.000
67	A	82	PRO	0	-0.016	0.013	33.667	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	83	LYS	1	0.804	0.896	36.615	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	84	SER	0	-0.063	-0.023	32.620	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.827	-0.933	32.241	0.140	0.140	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.018	-0.012	27.422	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	87	SER	0	0.020	0.001	27.035	0.011	0.011	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.014	0.019	21.781	0.004	0.004	0.000	0.000	0.000	0.000
74	A	89	TYR	0	-0.016	-0.024	22.195	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.013	-0.004	19.990	0.029	0.029	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.774	-0.864	21.413	0.132	0.132	0.000	0.000	0.000	0.000
77	A	92	ILE	0	-0.031	-0.024	21.868	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.010	-0.005	24.062	0.011	0.011	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.834	-0.895	25.647	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.009	-0.003	23.217	0.001	0.001	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.033	-0.012	27.874	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.006	0.010	30.690	0.004	0.004	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.007	0.015	28.954	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.005	-0.004	26.763	0.004	0.004	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.033	0.020	27.535	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	109	GLY	0	0.013	0.006	30.237	0.002	0.002	0.000	0.000	0.000	0.000
87	A	110	ASN	0	0.056	0.006	29.582	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	111	ALA	0	0.015	0.013	28.827	0.000	0.000	0.000	0.000	0.000	0.000
89	A	112	PHE	0	0.038	0.004	25.371	0.005	0.005	0.000	0.000	0.000	0.000
90	A	113	LEU	0	0.029	0.016	23.939	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	114	SER	0	-0.041	-0.028	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	115	HIS	0	0.013	0.009	24.098	0.009	0.009	0.000	0.000	0.000	0.000
93	A	116	ILE	0	0.006	0.003	21.114	0.010	0.010	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.855	0.931	18.179	0.187	0.187	0.000	0.000	0.000	0.000
95	A	118	ALA	0	-0.017	0.001	18.843	0.002	0.002	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.023	0.006	18.901	0.032	0.032	0.000	0.000	0.000	0.000
97	A	120	ASP	-1	-0.774	-0.868	13.760	0.072	0.072	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.059	0.021	14.518	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	122	ILE	0	-0.026	-0.006	17.061	0.024	0.024	0.000	0.000	0.000	0.000
100	A	123	PHE	0	0.029	0.004	20.462	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	124	HIS	0	0.025	0.006	23.168	0.013	0.013	0.000	0.000	0.000	0.000
102	A	125	VAL	0	-0.014	-0.015	25.004	0.004	0.004	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.002	0.007	26.998	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.788	0.871	30.598	0.048	0.048	0.000	0.000	0.000	0.000
105	A	128	ALA	0	-0.005	-0.003	33.644	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	129	PHE	0	-0.059	-0.036	35.611	0.003	0.003	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.771	-0.874	39.151	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	131	ASP	-1	-0.854	-0.914	42.442	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.911	0.935	45.136	0.012	0.012	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.934	-0.963	48.140	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.005	0.010	49.612	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	135	THR	0	0.003	-0.003	49.989	0.001	0.001	0.000	0.000	0.000	0.000
113	A	136	HIS	0	-0.010	-0.016	51.409	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.055	-0.018	47.034	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	ASP	-1	-0.845	-0.898	44.750	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.840	-0.900	42.107	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.033	-0.035	40.747	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	141	VAL	0	-0.067	-0.034	37.392	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	142	ASP	-1	-0.827	-0.924	35.397	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.022	0.017	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.001	-0.008	29.929	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.875	0.926	30.455	0.072	0.072	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.861	-0.907	31.515	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.087	-0.042	25.124	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.802	-0.896	26.903	-0.215	-0.215	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.068	-0.032	28.106	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	150	ILE	0	0.000	-0.006	25.112	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	151	GLY	0	0.014	0.017	23.657	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.798	-0.891	23.814	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.927	-0.965	25.800	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.067	-0.050	21.635	0.002	0.002	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.848	0.914	20.596	0.254	0.254	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.016	0.022	22.188	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.814	0.890	23.770	0.146	0.146	0.000	0.000	0.000	0.000
135	A	158	ASP	-1	-0.737	-0.852	18.181	-0.335	-0.335	0.000	0.000	0.000	0.000
136	A	159	ILE	0	-0.007	-0.006	20.338	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	160	GLU	-1	-0.844	-0.895	22.302	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	161	PHE	0	0.002	-0.005	17.509	0.011	0.011	0.000	0.000	0.000	0.000
139	A	162	VAL	0	0.000	-0.016	17.161	0.004	0.004	0.000	0.000	0.000	0.000
140	A	163	GLN	0	0.011	0.004	19.866	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.019	-0.023	23.372	0.025	0.025	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.863	0.948	17.122	0.276	0.276	0.000	0.000	0.000	0.000
143	A	166	ILE	0	0.004	-0.005	20.509	0.002	0.002	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.812	-0.892	22.347	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.884	-0.946	23.311	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.062	-0.015	18.189	0.015	0.015	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.875	-0.941	22.795	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.775	0.880	25.693	0.133	0.133	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.032	-0.030	23.830	0.017	0.017	0.000	0.000	0.000	0.000
150	A	173	MET	0	-0.017	-0.002	23.279	0.002	0.002	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.941	0.992	26.224	0.105	0.105	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.812	0.910	28.659	0.082	0.082	0.000	0.000	0.000	0.000
153	A	176	SER	0	0.033	0.023	24.444	0.009	0.009	0.000	0.000	0.000	0.000
154	A	177	ASN	0	0.016	-0.005	26.468	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.874	-0.932	20.443	-0.144	-0.144	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.963	0.982	18.310	0.261	0.261	0.000	0.000	0.000	0.000
157	A	180	GLN	0	-0.008	-0.017	13.762	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.035	0.024	16.871	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.858	0.915	19.111	0.240	0.240	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.077	-0.041	14.093	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.792	-0.893	14.102	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	185	HIS	0	-0.005	0.002	15.691	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.876	-0.937	17.256	-0.322	-0.322	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.040	-0.002	10.708	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.044	-0.031	14.876	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.825	-0.907	16.943	-0.283	-0.283	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.947	0.967	15.254	0.548	0.548	0.000	0.000	0.000	0.000
168	A	191	VAL	0	-0.034	-0.014	13.415	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	192	LYS	1	0.868	0.942	16.188	0.289	0.289	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.011	0.005	19.754	0.022	0.022	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.047	-0.033	15.658	0.010	0.010	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.015	-0.021	17.634	0.018	0.018	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.923	-0.963	19.875	-0.229	-0.229	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.926	-0.927	21.530	-0.311	-0.311	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.011	0.006	23.105	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.797	0.888	18.211	0.397	0.397	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.801	-0.903	17.137	-0.355	-0.355	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.031	0.007	11.776	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.765	0.882	11.455	0.250	0.250	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.055	-0.008	11.792	-0.111	-0.111	0.000	0.000	0.000	0.000
181	A	204	GLY	0	-0.009	0.000	12.563	0.084	0.084	0.000	0.000	0.000	0.000
182	A	205	ASP	-1	-0.968	-0.974	9.506	-1.557	-1.557	0.000	0.000	0.000	0.000
183	A	206	TRP	0	-0.050	-0.023	7.206	0.179	0.179	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.925	0.970	6.352	0.271	0.271	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.042	-0.012	2.671	-1.732	-0.358	0.637	-0.674	-1.337	-0.001
186	A	209	ALA	0	0.011	0.010	3.757	-0.121	0.093	-0.001	-0.021	-0.193	0.000
187	A	210	ASP	-1	-0.798	-0.918	6.604	-0.832	-0.832	0.000	0.000	0.000	0.000
188	A	211	ILE	0	-0.014	-0.005	3.258	-0.363	0.313	0.034	-0.195	-0.513	-0.001
189	A	212	GLU	-1	-1.005	-0.996	5.246	0.276	0.276	0.000	0.000	0.000	0.000
190	A	213	ILE	0	0.025	0.013	6.398	0.282	0.282	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.024	0.033	8.531	0.161	0.161	0.000	0.000	0.000	0.000
192	A	215	ASN	0	-0.020	-0.017	5.536	0.152	0.152	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.081	-0.048	9.714	0.195	0.195	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.003	-0.011	12.703	0.059	0.059	0.000	0.000	0.000	0.000
195	A	218	GLN	0	-0.106	-0.064	10.251	0.083	0.083	0.000	0.000	0.000	0.000
196	A	219	LEU	0	-0.021	-0.001	14.084	0.050	0.050	0.000	0.000	0.000	0.000
197	A	220	LEU	0	0.002	-0.013	15.462	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	221	THR	0	-0.038	-0.027	16.965	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.022	-0.018	11.619	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	223	LYS	1	0.838	0.925	12.423	0.116	0.116	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.005	0.020	12.512	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.036	-0.020	14.859	0.071	0.071	0.000	0.000	0.000	0.000
203	A	226	VAL	0	-0.028	-0.009	18.295	0.001	0.001	0.000	0.000	0.000	0.000
204	A	227	TYR	0	0.000	-0.016	19.995	0.025	0.025	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.015	0.006	24.010	0.012	0.012	0.000	0.000	0.000	0.000
206	A	229	VAL	0	0.010	-0.003	27.042	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	230	ASN	0	0.046	0.010	30.069	0.012	0.012	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.032	-0.008	32.691	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	232	SER	0	0.036	0.014	36.287	0.007	0.007	0.000	0.000	0.000	0.000
210	A	233	GLU	-1	-0.747	-0.863	38.665	0.005	0.005	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.945	0.973	40.152	0.018	0.018	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.787	-0.893	37.562	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	236	TYR	0	-0.004	-0.016	32.295	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.015	0.006	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	238	ARG	1	0.815	0.906	39.000	0.028	0.028	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.877	0.944	34.604	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	240	LYS	1	0.909	0.945	35.985	0.026	0.026	0.000	0.000	0.000	0.000
218	A	241	ASN	0	0.017	-0.023	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	242	LYS	1	0.819	0.909	36.226	0.044	0.044	0.000	0.000	0.000	0.000
220	A	243	PHE	0	0.030	0.021	34.380	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	244	LEU	0	-0.004	0.002	29.212	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	245	PRO	0	0.009	-0.001	30.787	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.906	0.950	31.113	0.085	0.085	0.000	0.000	0.000	0.000
224	A	247	ILE	0	0.000	0.011	27.297	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	248	HIS	0	-0.007	-0.018	25.464	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	249	ALA	0	0.021	0.008	25.933	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	250	TRP	0	0.027	0.009	23.530	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.030	0.008	21.382	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	252	GLN	0	-0.100	-0.057	21.653	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	253	GLU	-1	-0.960	-0.961	22.064	-0.217	-0.217	0.000	0.000	0.000	0.000
231	A	254	HIS	1	0.761	0.874	20.999	0.212	0.212	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.083	0.025	17.252	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.045	-0.014	16.775	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.779	-0.870	15.822	-0.294	-0.294	0.000	0.000	0.000	0.000
235	A	258	THR	0	-0.014	-0.027	18.180	0.014	0.014	0.000	0.000	0.000	0.000
236	A	259	ILE	0	0.012	0.023	20.398	0.001	0.001	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.068	-0.044	22.768	0.013	0.013	0.000	0.000	0.000	0.000
238	A	261	PRO	0	-0.037	-0.020	26.318	0.001	0.001	0.000	0.000	0.000	0.000
239	A	262	PHE	0	0.017	-0.001	30.043	0.010	0.010	0.000	0.000	0.000	0.000
240	A	263	SER	0	0.017	0.007	32.193	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	264	CYS	0	-0.016	-0.012	34.125	0.005	0.005	0.000	0.000	0.000	0.000
242	A	265	ALA	0	0.005	0.006	35.873	0.005	0.005	0.000	0.000	0.000	0.000
243	A	266	PHE	0	0.072	0.032	36.193	0.002	0.002	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.717	-0.841	33.410	0.032	0.032	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.808	0.896	36.724	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	269	LEU	0	-0.058	-0.025	38.956	0.003	0.003	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.005	-0.010	36.850	0.002	0.002	0.000	0.000	0.000	0.000
248	A	271	ALA	0	0.003	-0.005	37.158	0.003	0.003	0.000	0.000	0.000	0.000
249	A	272	ASP	-1	-0.863	-0.919	39.095	0.026	0.026	0.000	0.000	0.000	0.000
250	A	273	MET	0	-0.068	0.007	42.414	0.000	0.000	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.031	0.024	42.612	0.004	0.004	0.000	0.000	0.000	0.000
252	A	275	PRO	0	0.022	-0.008	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ASP	-1	-0.907	-0.954	42.371	0.039	0.039	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.871	-0.942	45.475	0.024	0.024	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.034	0.013	40.705	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	279	ALA	0	0.011	0.010	41.754	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	LYS	1	0.864	0.927	42.744	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	281	TYR	0	-0.024	-0.045	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	282	CYS	0	-0.042	-0.029	39.839	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	283	ALA	0	-0.037	-0.019	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	284	GLU	-1	-0.930	-0.952	44.163	0.014	0.014	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.041	-0.024	43.633	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.074	-0.019	42.116	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.054	-0.020	38.151	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.055	0.021	35.059	0.004	0.004	0.000	0.000	0.000	0.000
266	A	289	SER	0	-0.006	-0.013	33.381	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	290	VAL	0	-0.038	-0.023	28.208	0.004	0.004	0.000	0.000	0.000	0.000
268	A	291	ILE	0	0.033	0.011	28.436	0.003	0.003	0.000	0.000	0.000	0.000
269	A	292	PRO	0	0.062	0.022	27.647	0.006	0.006	0.000	0.000	0.000	0.000
270	A	293	LYS	1	0.971	0.995	24.141	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.007	0.022	23.633	0.004	0.004	0.000	0.000	0.000	0.000
272	A	295	ILE	0	0.042	0.021	23.105	0.002	0.002	0.000	0.000	0.000	0.000
273	A	296	LYS	1	0.820	0.889	21.697	-0.178	-0.178	0.000	0.000	0.000	0.000
274	A	297	THR	0	-0.078	-0.056	19.261	0.021	0.021	0.000	0.000	0.000	0.000
275	A	298	GLY	0	0.037	0.017	18.251	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	299	PHE	0	-0.011	-0.008	17.804	0.015	0.015	0.000	0.000	0.000	0.000
277	A	300	ALA	0	-0.015	-0.014	15.301	0.050	0.050	0.000	0.000	0.000	0.000
278	A	301	ALA	0	-0.030	-0.010	13.609	0.047	0.047	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.006	0.008	13.158	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	303	HIS	0	-0.036	-0.017	9.608	0.279	0.279	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.038	-0.009	11.704	0.239	0.239	0.000	0.000	0.000	0.000
282	A	305	ILE	0	-0.064	-0.035	12.715	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	306	TYR	0	0.002	-0.035	15.731	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.010	0.009	18.137	0.012	0.012	0.000	0.000	0.000	0.000
285	A	308	PHE	0	0.027	-0.004	20.232	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.020	0.030	24.015	0.022	0.022	0.000	0.000	0.000	0.000
287	A	310	ALA	0	0.014	-0.018	26.621	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	311	GLY	0	0.015	0.014	29.817	0.003	0.003	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.012	-0.003	33.419	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	313	ASP	-1	-0.845	-0.915	35.303	0.130	0.130	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.817	-0.917	29.943	0.196	0.196	0.000	0.000	0.000	0.000
292	A	315	VAL	0	0.002	0.012	29.024	0.009	0.009	0.000	0.000	0.000	0.000
293	A	316	LYS	1	0.832	0.934	25.775	-0.229	-0.229	0.000	0.000	0.000	0.000
294	A	317	CYS	0	-0.052	-0.007	22.995	0.020	0.020	0.000	0.000	0.000	0.000
295	A	318	TRP	0	0.012	-0.007	21.004	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	319	GLN	0	-0.004	-0.007	17.992	0.037	0.037	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.023	-0.023	14.100	0.013	0.013	0.000	0.000	0.000	0.000
298	A	321	ARG	1	0.983	1.011	5.569	-2.392	-2.392	0.000	0.000	0.000	0.000
299	A	322	ARG	1	0.997	1.011	8.361	-0.796	-0.796	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.023	-0.027	2.470	-7.577	-6.596	1.883	-1.079	-1.785	0.014
301	A	324	THR	0	-0.047	-0.023	8.189	0.064	0.064	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.880	0.937	8.949	-1.653	-1.653	0.000	0.000	0.000	0.000
303	A	326	ALA	0	0.021	0.004	12.848	-0.094	-0.094	0.000	0.000	0.000	0.000
304	A	327	PRO	0	-0.002	-0.002	15.413	-0.059	-0.059	0.000	0.000	0.000	0.000
305	A	328	GLN	0	0.003	-0.011	13.452	0.065	0.065	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.013	0.003	16.198	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	330	ALA	0	0.010	0.012	17.497	-0.059	-0.059	0.000	0.000	0.000	0.000
308	A	331	GLY	0	0.012	0.011	19.935	-0.046	-0.046	0.000	0.000	0.000	0.000
309	A	332	THR	0	-0.123	-0.067	17.991	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	333	ILE	0	-0.038	0.001	20.991	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.047	0.013	24.251	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	335	THR	0	0.051	0.028	23.758	0.020	0.020	0.000	0.000	0.000	0.000
313	A	336	ASP	-1	-0.836	-0.914	24.483	0.228	0.228	0.000	0.000	0.000	0.000
314	A	337	PHE	0	-0.057	-0.029	24.073	0.000	0.000	0.000	0.000	0.000	0.000
315	A	338	GLU	-1	-0.840	-0.910	17.843	0.544	0.544	0.000	0.000	0.000	0.000
316	A	339	ARG	1	0.777	0.875	22.089	-0.218	-0.218	0.000	0.000	0.000	0.000
317	A	340	GLY	0	-0.008	-0.008	24.395	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	341	PHE	0	0.014	0.028	19.710	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	342	ILE	0	-0.048	-0.013	23.476	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	343	CYS	0	-0.047	-0.024	22.153	0.002	0.002	0.000	0.000	0.000	0.000
321	A	344	ALA	0	-0.013	0.005	20.309	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	345	GLU	-1	-0.776	-0.847	22.410	0.245	0.245	0.000	0.000	0.000	0.000
323	A	346	VAL	0	-0.008	0.006	19.838	0.003	0.003	0.000	0.000	0.000	0.000
324	A	347	MET	0	0.012	0.028	23.192	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.871	0.945	17.574	-0.453	-0.453	0.000	0.000	0.000	0.000
326	A	349	PHE	0	0.039	0.010	22.765	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	350	ASP	-1	-0.903	-0.971	22.218	0.245	0.245	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.809	-0.895	24.295	0.240	0.240	0.000	0.000	0.000	0.000
329	A	352	LEU	0	-0.014	-0.013	27.086	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.899	0.966	28.445	-0.161	-0.161	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.941	-0.962	28.713	0.151	0.151	0.000	0.000	0.000	0.000
332	A	355	LEU	0	-0.046	-0.023	30.161	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	356	GLY	0	0.000	0.001	32.747	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	357	SER	0	-0.029	-0.032	33.948	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	358	GLU	-1	-0.790	-0.896	31.434	0.188	0.188	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.001	-0.004	32.710	0.008	0.008	0.000	0.000	0.000	0.000
337	A	360	ALA	0	0.010	0.014	34.498	0.000	0.000	0.000	0.000	0.000	0.000
338	A	361	VAL	0	0.018	0.016	28.028	0.000	0.000	0.000	0.000	0.000	0.000
339	A	362	LYS	1	0.813	0.891	30.461	-0.187	-0.187	0.000	0.000	0.000	0.000
340	A	363	ALA	0	-0.035	-0.014	31.975	0.001	0.001	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.026	-0.001	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	365	GLY	0	-0.024	-0.003	29.635	0.003	0.003	0.000	0.000	0.000	0.000
343	A	366	LYS	1	0.822	0.900	25.983	-0.186	-0.186	0.000	0.000	0.000	0.000
344	A	367	TYR	0	-0.049	-0.045	25.737	0.017	0.017	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.821	0.895	18.395	-0.456	-0.456	0.000	0.000	0.000	0.000
346	A	369	GLN	0	0.008	-0.017	24.094	0.002	0.002	0.000	0.000	0.000	0.000
347	A	370	GLU	-1	-0.837	-0.900	18.493	0.500	0.500	0.000	0.000	0.000	0.000
348	A	371	GLY	0	0.047	0.012	18.879	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	372	LYS	1	0.989	0.972	16.575	-0.372	-0.372	0.000	0.000	0.000	0.000
350	A	373	THR	0	-0.033	-0.021	13.085	0.062	0.062	0.000	0.000	0.000	0.000
351	A	374	TYR	0	-0.004	-0.007	12.236	0.196	0.196	0.000	0.000	0.000	0.000
352	A	375	VAL	0	-0.018	-0.011	8.793	0.124	0.124	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.010	0.011	12.026	-0.113	-0.113	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.020	-0.002	13.160	0.097	0.097	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.772	-0.883	14.998	0.375	0.375	0.000	0.000	0.000	0.000
356	A	379	GLY	0	0.021	0.006	16.831	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	380	ASP	-1	-0.807	-0.883	17.786	0.541	0.541	0.000	0.000	0.000	0.000
358	A	381	ILE	0	0.009	0.012	20.626	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	382	ILE	0	-0.026	-0.023	19.127	0.001	0.001	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.010	-0.002	23.768	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.005	-0.007	20.038	0.000	0.000	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.867	0.927	25.205	-0.258	-0.258	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.024	-0.001	25.632	0.021	0.021	0.000	0.000	0.000	0.000
364	A	387	ASN	0	-0.035	-0.019	27.566	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)