FMO DATABASE

FMODB ID: Z6G7N

Calculation Name: 4PN0-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: 4PN0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9P6Q6

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3640955.82683
FMO2-HF: Nuclear repulsion	3532849.727099
FMO2-HF: Total energy	-108106.099731
FMO2-MP2: Total energy	-108422.140586

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:40:ALA)

Summations of interaction energy for fragment #1(A:40:ALA)

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.
-0.362	1.043	-0.014	-0.59	-0.802	0.002

Interaction energy analysis for fragmet #1(A:40:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.017

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	42	PRO	0	0.004	0.021	3.812	-0.141	1.264	-0.014	-0.590	-0.802	0.002
4	A	43	LYS	1	0.933	0.952	6.268	0.130	0.130	0.000	0.000	0.000	0.000
5	A	44	ILE	0	0.014	0.002	9.791	0.049	0.049	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.904	-0.945	8.958	-0.940	-0.940	0.000	0.000	0.000	0.000
7	A	46	MET	0	-0.046	-0.018	11.743	0.092	0.092	0.000	0.000	0.000	0.000
8	A	47	ASN	0	-0.010	-0.035	14.104	0.029	0.029	0.000	0.000	0.000	0.000
9	A	48	PHE	0	0.069	0.032	14.078	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.001	0.004	14.275	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.021	0.002	7.825	0.016	0.016	0.000	0.000	0.000	0.000
12	A	51	LYS	1	0.940	0.978	11.796	0.373	0.373	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.018	-0.002	14.178	0.031	0.031	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.002	0.008	16.825	0.012	0.012	0.000	0.000	0.000	0.000
15	A	54	VAL	0	-0.055	-0.018	20.094	0.008	0.008	0.000	0.000	0.000	0.000
16	A	55	PRO	0	0.023	0.011	23.344	0.003	0.003	0.000	0.000	0.000	0.000
17	A	56	ASP	-1	-0.803	-0.920	26.406	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	57	THR	0	0.005	0.002	29.776	0.000	0.000	0.000	0.000	0.000	0.000
19	A	58	THR	0	0.007	-0.001	26.165	0.006	0.006	0.000	0.000	0.000	0.000
20	A	59	LYS	1	0.957	0.994	24.711	0.147	0.147	0.000	0.000	0.000	0.000
21	A	60	VAL	0	0.008	0.013	29.524	0.002	0.002	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.042	0.011	32.224	0.003	0.003	0.000	0.000	0.000	0.000
23	A	62	SER	0	-0.015	-0.019	29.282	0.001	0.001	0.000	0.000	0.000	0.000
24	A	63	ASN	0	0.011	0.012	31.602	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.004	0.003	33.776	0.003	0.003	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.013	-0.006	32.910	0.003	0.003	0.000	0.000	0.000	0.000
27	A	66	THR	0	0.004	-0.018	32.632	0.001	0.001	0.000	0.000	0.000	0.000
28	A	67	HIS	0	-0.030	-0.013	35.086	0.002	0.002	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.051	0.028	38.466	0.004	0.004	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.066	-0.019	34.899	0.002	0.002	0.000	0.000	0.000	0.000
31	A	70	ILE	0	0.008	-0.019	34.494	0.001	0.001	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.070	-0.035	37.794	0.000	0.000	0.000	0.000	0.000	0.000
33	A	72	GLU	-1	-0.925	-0.951	39.698	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	73	PRO	0	-0.097	-0.039	40.571	0.001	0.001	0.000	0.000	0.000	0.000
35	A	74	VAL	0	0.029	0.014	42.291	0.003	0.003	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.963	-0.985	43.520	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	76	HIS	0	-0.016	-0.017	45.324	0.001	0.001	0.000	0.000	0.000	0.000
38	A	77	VAL	0	-0.030	-0.002	40.349	0.001	0.001	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.876	-0.931	42.067	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	79	ILE	0	-0.071	-0.038	36.901	0.000	0.000	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.837	-0.919	39.415	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.036	-0.024	37.898	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	LYS	1	0.903	0.955	39.843	0.038	0.038	0.000	0.000	0.000	0.000
44	A	83	LEU	0	0.033	0.011	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	84	GLY	0	-0.006	-0.016	42.631	0.002	0.002	0.000	0.000	0.000	0.000
46	A	85	THR	0	0.025	0.034	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	86	LEU	0	-0.030	-0.016	44.779	0.000	0.000	0.000	0.000	0.000	0.000
48	A	87	ILE	0	0.002	0.007	47.707	0.001	0.001	0.000	0.000	0.000	0.000
49	A	88	ASP	-1	-0.853	-0.877	51.317	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.038	-0.018	52.573	0.001	0.001	0.000	0.000	0.000	0.000
51	A	90	GLU	-1	-0.965	-0.967	55.599	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	91	THR	0	0.021	0.000	53.767	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	GLN	0	-0.019	0.007	56.344	0.001	0.001	0.000	0.000	0.000	0.000
54	A	93	ASN	0	-0.031	-0.018	54.196	0.001	0.001	0.000	0.000	0.000	0.000
55	A	94	ARG	1	0.839	0.894	43.328	0.032	0.032	0.000	0.000	0.000	0.000
56	A	95	PHE	0	-0.040	-0.021	45.637	0.000	0.000	0.000	0.000	0.000	0.000
57	A	96	GLU	-1	-0.918	-0.955	47.627	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	97	PHE	0	0.012	-0.020	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	98	PRO	0	-0.026	0.023	44.945	0.000	0.000	0.000	0.000	0.000	0.000
60	A	99	VAL	0	-0.029	-0.021	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	100	MET	0	0.036	0.006	38.001	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	ASN	0	-0.032	-0.019	34.446	0.001	0.001	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.821	-0.917	33.557	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	103	THR	0	-0.002	-0.003	35.587	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	104	ILE	0	-0.029	-0.011	34.616	0.002	0.002	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.021	0.001	38.579	0.000	0.000	0.000	0.000	0.000	0.000
67	A	106	ASN	0	0.068	0.021	41.598	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.020	0.008	43.065	0.002	0.002	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.951	-0.975	45.546	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	109	PHE	0	0.022	-0.005	45.665	0.002	0.002	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.024	-0.014	44.851	0.002	0.002	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.020	-0.002	48.853	0.001	0.001	0.000	0.000	0.000	0.000
73	A	112	ARG	1	0.919	0.967	51.346	0.033	0.033	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.038	-0.063	48.160	0.000	0.000	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.833	0.886	51.277	0.025	0.025	0.000	0.000	0.000	0.000
76	A	115	PHE	0	-0.020	-0.012	44.267	0.000	0.000	0.000	0.000	0.000	0.000
77	A	116	GLU	-1	-0.863	-0.898	49.325	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	117	SER	0	-0.108	-0.093	47.469	0.000	0.000	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.895	-0.949	48.409	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	119	MET	0	-0.020	0.020	44.486	0.000	0.000	0.000	0.000	0.000	0.000
81	A	120	THR	0	0.047	0.016	49.798	0.002	0.002	0.000	0.000	0.000	0.000
82	A	121	ALA	0	0.065	0.015	50.180	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.016	-0.013	50.574	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	GLU	-1	-0.797	-0.889	46.665	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	124	HIS	0	0.030	0.015	45.853	0.000	0.000	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.843	0.901	46.285	0.014	0.014	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.015	-0.005	41.175	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.040	0.018	40.772	0.000	0.000	0.000	0.000	0.000	0.000
89	A	128	ASN	0	-0.030	-0.024	41.728	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	GLU	-1	-0.906	-0.940	42.985	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	130	PHE	0	0.015	0.023	34.576	0.000	0.000	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.032	0.008	37.175	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.013	0.028	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	133	GLN	0	-0.029	-0.008	36.746	0.002	0.002	0.000	0.000	0.000	0.000
95	A	134	ALA	0	0.047	0.027	34.289	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	PHE	0	-0.023	-0.015	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	136	ARG	1	0.940	0.961	36.198	0.016	0.016	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.871	-0.939	32.567	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.133	-0.062	31.250	0.000	0.000	0.000	0.000	0.000	0.000
100	A	139	GLN	0	0.012	0.001	31.848	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	140	LYS	1	0.896	0.968	31.067	0.014	0.014	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.033	0.012	29.309	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.011	0.000	25.762	0.003	0.003	0.000	0.000	0.000	0.000
104	A	143	ARG	1	0.886	0.961	25.231	0.034	0.034	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.016	-0.007	24.874	0.000	0.000	0.000	0.000	0.000	0.000
106	A	145	PRO	0	0.050	0.012	28.530	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.031	-0.004	32.361	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	147	ALA	0	-0.016	-0.006	34.806	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	TYR	0	0.007	0.002	37.663	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.933	0.963	41.188	0.028	0.028	0.000	0.000	0.000	0.000
111	A	150	HIS	0	-0.067	-0.042	44.138	0.000	0.000	0.000	0.000	0.000	0.000
112	A	151	THR	0	-0.046	-0.014	47.373	0.001	0.001	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.986	0.998	49.858	0.018	0.018	0.000	0.000	0.000	0.000
114	A	153	GLN	0	0.005	-0.006	50.505	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	VAL	0	0.005	0.002	54.759	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.863	-0.925	54.081	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.036	-0.025	57.358	0.001	0.001	0.000	0.000	0.000	0.000
118	A	157	PHE	0	-0.007	-0.009	55.629	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	TYR	0	0.021	0.013	60.910	0.001	0.001	0.000	0.000	0.000	0.000
120	A	159	GLU	-1	-0.883	-0.949	62.218	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	160	THR	0	-0.042	-0.029	60.733	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	GLU	-1	-0.862	-0.905	64.039	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.797	-0.884	64.528	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.073	-0.024	59.227	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	164	SER	0	0.025	0.006	57.875	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	ARG	1	0.702	0.824	59.670	0.023	0.023	0.000	0.000	0.000	0.000
127	A	166	ASP	-1	-0.865	-0.927	56.152	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.876	0.926	58.204	0.024	0.024	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.001	0.008	57.659	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.869	0.954	49.899	0.032	0.032	0.000	0.000	0.000	0.000
131	A	170	VAL	0	0.015	-0.003	55.892	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	171	SER	0	-0.046	-0.025	53.505	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	LYS	1	0.909	0.966	55.470	0.019	0.019	0.000	0.000	0.000	0.000
134	A	173	ASN	0	0.030	0.020	53.453	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.030	-0.030	56.269	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.048	-0.010	56.743	0.000	0.000	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.818	-0.925	56.924	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	177	ASN	0	-0.024	-0.001	59.585	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLN	0	0.029	0.021	57.026	0.000	0.000	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.023	-0.037	56.568	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	LEU	0	-0.091	-0.044	51.626	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	ALA	0	0.012	0.000	51.251	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.006	0.008	53.346	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	VAL	0	-0.002	0.014	50.767	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.969	0.971	53.909	0.031	0.031	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.861	0.949	47.695	0.036	0.036	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.921	0.948	49.792	0.040	0.040	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.832	0.918	47.169	0.036	0.036	0.000	0.000	0.000	0.000
149	A	188	VAL	0	-0.024	-0.006	45.690	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	ALA	0	0.017	0.011	43.371	0.000	0.000	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.839	-0.932	43.555	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.001	0.005	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	192	PHE	0	-0.008	-0.003	41.328	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.006	-0.016	35.355	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	194	TYR	0	0.065	0.037	39.823	0.001	0.001	0.000	0.000	0.000	0.000
156	A	195	CYS	0	-0.086	-0.048	38.803	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.035	0.031	39.232	0.002	0.002	0.000	0.000	0.000	0.000
158	A	197	ASN	0	-0.058	-0.033	36.537	0.004	0.004	0.000	0.000	0.000	0.000
159	A	198	ASP	-1	-0.820	-0.885	37.596	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.024	-0.018	40.870	0.001	0.001	0.000	0.000	0.000	0.000
161	A	200	PHE	0	0.016	0.004	41.629	0.001	0.001	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.746	-0.866	41.431	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	202	ILE	0	-0.016	-0.027	37.832	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	ARG	1	0.923	0.987	41.018	0.038	0.038	0.000	0.000	0.000	0.000
165	A	204	ILE	0	-0.012	-0.012	36.158	0.000	0.000	0.000	0.000	0.000	0.000
166	A	205	SER	0	-0.021	0.001	40.412	0.001	0.001	0.000	0.000	0.000	0.000
167	A	206	ILE	0	-0.022	-0.010	39.438	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	SER	0	-0.013	-0.020	43.125	0.003	0.003	0.000	0.000	0.000	0.000
169	A	208	ASP	-1	-0.787	-0.885	45.352	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	209	GLU	-1	-0.874	-0.952	46.780	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	210	LEU	0	0.049	0.031	48.993	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	PRO	0	-0.011	0.006	50.015	0.002	0.002	0.000	0.000	0.000	0.000
173	A	212	VAL	0	-0.022	-0.010	52.959	0.000	0.000	0.000	0.000	0.000	0.000
174	A	213	SER	0	-0.007	-0.002	56.720	0.000	0.000	0.000	0.000	0.000	0.000
175	A	214	MET	0	-0.003	-0.020	59.864	0.000	0.000	0.000	0.000	0.000	0.000
176	A	215	PRO	0	0.013	0.013	61.160	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	SER	0	0.008	-0.003	64.266	0.000	0.000	0.000	0.000	0.000	0.000
178	A	217	GLY	0	0.049	0.025	67.832	0.000	0.000	0.000	0.000	0.000	0.000
179	A	218	ASN	0	-0.039	-0.018	68.762	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	GLN	0	-0.021	-0.006	67.099	0.000	0.000	0.000	0.000	0.000	0.000
181	A	220	GLN	0	0.020	0.014	68.404	0.000	0.000	0.000	0.000	0.000	0.000
182	A	221	PRO	0	-0.036	-0.030	63.814	0.000	0.000	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.005	-0.004	64.427	0.000	0.000	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.020	-0.008	60.058	0.000	0.000	0.000	0.000	0.000	0.000
185	A	224	THR	0	-0.003	-0.012	61.626	0.000	0.000	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.933	0.986	55.671	0.024	0.024	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.013	0.012	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	227	LYS	1	0.938	0.968	49.945	0.029	0.029	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.866	-0.912	50.718	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	229	ARG	1	0.978	0.992	45.525	0.032	0.032	0.000	0.000	0.000	0.000
191	A	230	VAL	0	0.000	0.001	43.707	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.053	0.029	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	232	TYR	0	-0.047	-0.060	37.646	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	VAL	0	-0.025	-0.020	34.885	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	234	HIS	0	0.015	0.010	28.893	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	235	GLN	0	0.025	0.015	24.684	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	236	GLU	-1	-0.924	-0.965	29.901	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	237	ILE	0	-0.029	-0.009	29.843	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.913	0.971	33.623	0.049	0.049	0.000	0.000	0.000	0.000
200	A	239	ILE	0	0.043	0.027	34.782	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.894	-0.949	38.745	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	241	LEU	0	-0.013	0.002	42.551	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	THR	0	-0.038	-0.030	44.965	0.001	0.001	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.980	1.011	48.393	0.020	0.020	0.000	0.000	0.000	0.000
205	A	244	THR	0	-0.008	-0.016	51.930	0.000	0.000	0.000	0.000	0.000	0.000
206	A	245	THR	0	0.000	0.008	54.625	0.000	0.000	0.000	0.000	0.000	0.000
207	A	246	GLN	0	-0.041	-0.027	57.635	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	ASN	0	-0.013	-0.032	60.715	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	ASP	-1	-0.825	-0.917	64.278	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	249	PRO	0	-0.052	-0.007	66.749	0.001	0.001	0.000	0.000	0.000	0.000
211	A	250	VAL	0	-0.049	-0.019	69.571	0.001	0.001	0.000	0.000	0.000	0.000
212	A	251	TYR	0	-0.032	-0.023	66.403	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	ASP	-1	-0.873	-0.924	66.824	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	253	THR	0	-0.041	-0.012	61.623	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	THR	0	0.012	-0.001	58.121	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.987	-0.998	55.937	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	256	ARG	1	0.907	0.977	52.124	0.026	0.026	0.000	0.000	0.000	0.000
218	A	257	HIS	0	0.016	-0.016	49.563	0.000	0.000	0.000	0.000	0.000	0.000
219	A	258	GLU	-1	-0.862	-0.905	46.960	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	259	LEU	0	0.024	0.004	39.849	0.001	0.001	0.000	0.000	0.000	0.000
221	A	260	GLH	0	-0.057	-0.031	41.477	0.000	0.000	0.000	0.000	0.000	0.000
222	A	261	VAL	0	-0.016	-0.004	34.927	0.000	0.000	0.000	0.000	0.000	0.000
223	A	262	GLU	-1	-0.849	-0.936	37.739	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	263	PHE	0	-0.037	-0.029	31.364	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	264	GLY	0	-0.005	-0.013	34.675	0.003	0.003	0.000	0.000	0.000	0.000
226	A	265	ASN	0	0.037	0.012	32.756	0.005	0.005	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.060	0.025	34.248	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	267	ALA	0	0.013	0.006	36.052	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	ASP	-1	-0.844	-0.903	29.393	-0.099	-0.099	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.026	-0.013	31.028	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.932	0.978	32.315	0.059	0.059	0.000	0.000	0.000	0.000
232	A	271	ASP	-1	-0.860	-0.932	29.954	-0.101	-0.101	0.000	0.000	0.000	0.000
233	A	272	ARG	1	0.739	0.827	24.412	0.106	0.106	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.010	0.004	28.712	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.025	-0.014	31.292	0.003	0.003	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.907	0.954	25.208	0.120	0.120	0.000	0.000	0.000	0.000
237	A	276	ALA	0	-0.011	-0.016	27.337	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	277	LYS	1	0.893	0.967	28.330	0.080	0.080	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.873	-0.918	29.559	-0.097	-0.097	0.000	0.000	0.000	0.000
240	A	279	GLY	0	-0.011	0.002	26.797	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.049	-0.034	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	281	GLU	-1	-0.831	-0.923	24.259	-0.135	-0.135	0.000	0.000	0.000	0.000
243	A	282	ALA	0	-0.066	-0.027	19.892	0.002	0.002	0.000	0.000	0.000	0.000
244	A	283	PRO	0	-0.037	-0.040	21.975	0.001	0.001	0.000	0.000	0.000	0.000
245	A	284	LEU	0	0.077	0.060	23.537	0.007	0.007	0.000	0.000	0.000	0.000
246	A	285	PHE	0	0.043	0.013	23.100	0.004	0.004	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.936	0.971	19.148	0.196	0.196	0.000	0.000	0.000	0.000
248	A	287	ARG	1	0.875	0.952	23.521	0.093	0.093	0.000	0.000	0.000	0.000
249	A	288	VAL	0	0.061	0.026	26.907	0.008	0.008	0.000	0.000	0.000	0.000
250	A	289	GLN	0	-0.039	-0.019	23.543	0.000	0.000	0.000	0.000	0.000	0.000
251	A	290	LEU	0	-0.029	-0.009	25.637	0.005	0.005	0.000	0.000	0.000	0.000
252	A	291	PHE	0	0.007	0.000	27.128	0.007	0.007	0.000	0.000	0.000	0.000
253	A	292	MET	0	0.009	-0.001	29.967	0.007	0.007	0.000	0.000	0.000	0.000
254	A	293	ASP	-1	-0.861	-0.924	25.906	-0.094	-0.094	0.000	0.000	0.000	0.000
255	A	294	ASN	0	-0.010	-0.011	29.447	0.006	0.006	0.000	0.000	0.000	0.000
256	A	295	VAL	0	-0.006	-0.001	31.825	0.005	0.005	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.825	0.916	28.843	0.083	0.083	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.041	-0.023	29.482	0.004	0.004	0.000	0.000	0.000	0.000
259	A	298	LEU	0	0.016	0.007	33.608	0.004	0.004	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.776	0.875	34.539	0.055	0.055	0.000	0.000	0.000	0.000
261	A	300	ARG	1	0.888	0.945	30.655	0.056	0.056	0.000	0.000	0.000	0.000
262	A	301	GLU	-1	-0.915	-0.937	37.069	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	302	HIS	1	0.828	0.867	39.380	0.025	0.025	0.000	0.000	0.000	0.000
264	A	303	SER	0	-0.006	0.036	42.781	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ALA)