FMO DATABASE

FMODB ID: 5257Z

Calculation Name: 5WP0-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: 5WP0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5DZX4

Base Structure: X-ray

Registration Date: 2023-06-22

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3249936.763639
FMO2-HF: Nuclear repulsion	3149588.156975
FMO2-HF: Total energy	-100348.606665
FMO2-MP2: Total energy	-100642.730174

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:PHE)

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

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.
-24.213	-13.946	5.584	-6.403	-9.449	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

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	GLY	0	-0.004	0.004	3.613	-4.147	-1.677	0.004	-1.210	-1.264	0.005
4	A	1	MET	0	-0.032	-0.016	2.437	-2.555	-1.378	0.882	-0.660	-1.399	0.000
5	A	2	GLN	0	-0.002	0.005	3.929	-1.265	-0.260	0.002	-0.516	-0.491	0.001
6	A	3	GLN	0	0.002	0.002	5.576	0.085	0.085	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.030	-0.025	7.531	-0.240	-0.240	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.007	0.001	6.238	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.006	0.003	9.532	0.000	0.000	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.856	-0.918	11.519	0.159	0.159	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.869	-0.886	12.756	-0.137	-0.137	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.043	-0.024	13.208	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.807	0.888	15.561	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.024	0.011	16.097	0.001	0.001	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.883	0.941	16.974	0.017	0.017	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.013	-0.005	16.831	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.029	-0.016	18.958	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.013	-0.014	22.330	0.009	0.009	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.815	-0.886	25.293	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	17	PRO	0	0.041	0.000	28.379	0.000	0.000	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.028	0.014	30.056	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.820	-0.900	29.789	0.005	0.005	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.822	-0.897	26.397	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	21	ILE	0	-0.012	0.004	29.613	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.809	0.893	32.585	0.013	0.013	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.789	0.880	27.308	0.009	0.009	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.757	0.833	23.790	0.065	0.065	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.015	-0.004	31.229	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.801	-0.901	34.897	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	27	PHE	0	-0.044	-0.013	29.291	0.002	0.002	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.010	-0.009	32.777	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	29	LYS	1	0.828	0.883	34.792	0.015	0.015	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.006	0.012	36.068	0.003	0.003	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.804	0.867	31.977	0.016	0.016	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.030	-0.005	35.916	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	33	LEU	0	0.005	-0.011	39.123	0.001	0.001	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.870	-0.892	35.582	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	35	ALA	0	-0.017	-0.018	38.163	0.002	0.002	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.039	-0.007	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	CYS	0	-0.043	-0.006	40.811	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.955	0.967	42.973	0.022	0.022	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.035	0.020	42.708	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.015	0.011	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	41	ILE	0	0.005	0.012	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	LEU	0	0.022	0.025	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.021	0.015	34.341	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.049	-0.031	33.817	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	45	SER	0	-0.030	-0.034	31.285	0.002	0.002	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.060	0.033	34.476	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.024	0.002	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.067	0.038	26.867	0.009	0.009	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.815	-0.887	25.238	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	50	SER	0	0.040	0.002	28.236	0.013	0.013	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.003	-0.010	31.609	0.013	0.013	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.016	-0.019	29.157	0.012	0.012	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.038	-0.019	29.896	0.012	0.012	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.076	0.027	31.797	0.008	0.008	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.888	0.957	35.148	0.063	0.063	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.015	0.012	30.874	0.006	0.006	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.038	0.030	35.246	0.007	0.007	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.011	-0.008	36.825	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.034	-0.024	37.207	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	ALA	0	0.014	-0.002	37.026	0.005	0.005	0.000	0.000	0.000	0.000
64	A	61	VAL	0	-0.006	-0.011	39.155	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	ASN	0	-0.021	-0.003	41.990	0.002	0.002	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.821	-0.899	40.463	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.006	0.010	41.029	0.003	0.003	0.000	0.000	0.000	0.000
68	A	65	ASN	0	-0.001	-0.005	44.787	0.003	0.003	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.040	-0.008	46.498	0.002	0.002	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.863	-0.913	44.042	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.024	-0.023	47.826	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.117	-0.047	50.472	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.002	0.002	51.696	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.044	-0.017	50.687	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.886	-0.942	49.155	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.020	-0.009	43.607	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.018	0.018	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	75	PHE	0	-0.016	-0.027	37.237	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	ILE	0	-0.005	-0.011	41.196	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.006	0.017	39.145	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	78	VAL	0	0.000	-0.021	38.682	0.002	0.002	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.919	0.988	38.083	0.073	0.073	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.018	0.019	35.711	0.003	0.003	0.000	0.000	0.000	0.000
84	A	81	PRO	0	0.056	0.041	37.287	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.056	-0.061	37.454	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.030	-0.020	39.387	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	84	ILE	0	0.012	0.001	42.531	0.004	0.004	0.000	0.000	0.000	0.000
88	A	85	GLN	0	-0.003	-0.016	41.111	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	86	GLN	0	-0.031	-0.006	37.610	0.006	0.006	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.876	-0.926	35.824	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.891	-0.949	39.038	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.900	-0.951	41.387	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.835	-0.910	35.443	-0.119	-0.119	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.024	-0.021	37.945	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	GLN	0	-0.059	-0.052	38.909	0.003	0.003	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.018	0.030	38.263	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.036	0.013	36.464	0.004	0.004	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.040	-0.023	38.260	0.005	0.005	0.000	0.000	0.000	0.000
99	A	96	GLN	0	-0.008	0.011	41.062	0.005	0.005	0.000	0.000	0.000	0.000
100	A	97	PHE	0	-0.018	-0.011	35.394	0.003	0.003	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.063	-0.035	36.457	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	GLN	0	-0.073	-0.026	39.764	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.014	0.001	41.332	0.002	0.002	0.000	0.000	0.000	0.000
104	A	101	THR	0	0.004	0.010	43.097	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	HIS	0	0.008	0.010	44.693	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	SER	0	0.028	0.014	43.744	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.001	0.000	43.210	0.002	0.002	0.000	0.000	0.000	0.000
108	A	105	SER	0	-0.036	-0.040	42.756	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.032	0.023	41.764	0.003	0.003	0.000	0.000	0.000	0.000
110	A	107	ASN	0	0.070	0.030	41.650	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.007	-0.001	36.639	0.003	0.003	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.822	0.886	40.833	0.104	0.104	0.000	0.000	0.000	0.000
113	A	110	ASN	0	0.025	0.002	42.389	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.047	0.035	42.370	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	VAL	0	0.008	-0.001	37.184	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.766	-0.840	39.728	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.010	0.028	42.096	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.008	0.003	38.354	0.001	0.001	0.000	0.000	0.000	0.000
119	A	116	HIS	0	-0.019	-0.019	35.864	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.035	-0.043	39.455	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.025	0.012	42.787	0.001	0.001	0.000	0.000	0.000	0.000
122	A	119	ASN	0	-0.036	-0.018	36.786	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	120	HIS	0	0.036	0.001	36.873	0.003	0.003	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.031	-0.002	41.456	0.002	0.002	0.000	0.000	0.000	0.000
125	A	122	ALA	0	-0.007	0.003	42.214	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.040	-0.031	36.728	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.927	0.983	40.948	0.076	0.076	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.907	-0.968	43.191	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.054	-0.012	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.028	0.017	39.757	0.001	0.001	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.033	-0.020	35.329	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.017	0.006	34.804	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.033	-0.020	31.501	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.049	0.014	33.562	0.002	0.002	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.843	-0.907	28.902	-0.239	-0.239	0.000	0.000	0.000	0.000
136	A	133	SER	0	0.093	0.032	32.375	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	ALA	0	0.008	0.003	29.005	0.003	0.003	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.855	0.913	26.186	0.255	0.255	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.022	0.017	29.715	0.000	0.000	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.799	-0.902	32.422	-0.159	-0.159	0.000	0.000	0.000	0.000
141	A	138	PHE	0	0.008	0.023	23.480	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.007	0.009	28.793	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.877	0.922	30.552	0.156	0.156	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.030	-0.029	30.058	0.009	0.009	0.000	0.000	0.000	0.000
145	A	142	ASN	0	-0.031	-0.014	26.234	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.000	0.004	29.837	0.009	0.009	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.911	0.970	33.110	0.172	0.172	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.025	0.020	29.461	0.009	0.009	0.000	0.000	0.000	0.000
149	A	146	ARG	1	0.919	0.941	27.718	0.176	0.176	0.000	0.000	0.000	0.000
150	A	147	ALA	0	-0.006	0.009	32.601	0.009	0.009	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.835	0.904	32.598	0.152	0.152	0.000	0.000	0.000	0.000
152	A	149	MET	0	-0.021	0.023	31.996	0.009	0.009	0.000	0.000	0.000	0.000
153	A	150	ILE	0	0.044	0.015	34.287	0.007	0.007	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.019	0.014	37.597	0.006	0.006	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.019	-0.024	32.876	0.006	0.006	0.000	0.000	0.000	0.000
156	A	153	TYR	0	0.019	-0.044	32.957	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.932	-0.927	38.323	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	155	VAL	0	-0.034	-0.023	41.173	0.004	0.004	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.011	-0.009	39.265	0.004	0.004	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.008	0.006	41.373	0.005	0.005	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.130	-0.086	43.532	0.005	0.005	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.039	-0.023	43.885	0.003	0.003	0.000	0.000	0.000	0.000
163	A	160	GLY	0	-0.009	0.020	43.902	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	GLY	0	-0.040	-0.029	41.356	0.003	0.003	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.019	-0.005	35.998	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	VAL	0	-0.021	-0.018	33.149	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.007	-0.006	32.368	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	GLY	0	0.048	0.005	28.556	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.069	-0.042	26.938	0.007	0.007	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.879	-0.922	21.623	-0.233	-0.233	0.000	0.000	0.000	0.000
171	A	168	HIS	0	-0.001	0.000	20.666	0.014	0.014	0.000	0.000	0.000	0.000
172	A	169	SER	0	0.017	-0.011	16.682	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.000	-0.001	16.431	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.745	-0.843	16.882	-0.356	-0.356	0.000	0.000	0.000	0.000
175	A	172	ASN	0	-0.030	-0.020	17.288	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.008	0.006	9.954	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	174	THR	0	0.022	-0.002	13.559	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.012	0.012	15.555	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	176	PHE	0	-0.062	-0.023	16.482	0.010	0.010	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.080	0.047	19.103	0.029	0.029	0.000	0.000	0.000	0.000
181	A	178	THR	0	-0.049	-0.026	22.972	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	179	LYS	1	0.845	0.924	22.903	0.188	0.188	0.000	0.000	0.000	0.000
183	A	180	PHE	0	0.063	0.009	25.386	0.004	0.004	0.000	0.000	0.000	0.000
184	A	181	GLY	0	0.016	0.001	27.646	0.009	0.009	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.786	-0.898	26.590	-0.199	-0.199	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.033	-0.008	24.900	0.005	0.005	0.000	0.000	0.000	0.000
187	A	184	ALA	0	-0.083	-0.035	25.832	0.006	0.006	0.000	0.000	0.000	0.000
188	A	185	CYS	0	-0.066	-0.014	27.855	0.000	0.000	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.746	-0.840	30.533	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.032	-0.021	29.544	0.009	0.009	0.000	0.000	0.000	0.000
191	A	188	ALA	0	0.042	0.024	25.364	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	189	PRO	0	-0.006	-0.005	26.391	0.002	0.002	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.024	-0.005	25.334	0.007	0.007	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.051	0.030	17.799	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	192	GLY	0	0.011	0.025	19.630	0.024	0.024	0.000	0.000	0.000	0.000
196	A	193	LEU	0	-0.045	-0.017	20.637	0.015	0.015	0.000	0.000	0.000	0.000
197	A	194	ASN	0	-0.029	-0.017	16.906	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.819	0.877	19.278	0.279	0.279	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.758	0.831	16.888	0.277	0.277	0.000	0.000	0.000	0.000
200	A	197	GLN	0	0.090	0.049	19.542	0.018	0.018	0.000	0.000	0.000	0.000
201	A	198	VAL	0	0.033	0.022	23.517	0.019	0.019	0.000	0.000	0.000	0.000
202	A	199	ARG	1	0.823	0.898	23.471	0.215	0.215	0.000	0.000	0.000	0.000
203	A	200	GLU	-1	-0.912	-0.960	25.247	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	201	VAL	0	-0.020	-0.017	27.363	0.013	0.013	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.039	-0.022	29.321	0.009	0.009	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.000	-0.019	30.827	0.007	0.007	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.035	-0.003	31.980	0.009	0.009	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.040	-0.022	33.109	0.007	0.007	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.008	0.006	35.893	0.003	0.003	0.000	0.000	0.000	0.000
210	A	207	ALA	0	-0.046	-0.009	34.192	0.000	0.000	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.030	0.008	36.026	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	209	GLU	-1	-0.786	-0.901	33.403	-0.111	-0.111	0.000	0.000	0.000	0.000
213	A	210	GLN	0	-0.095	-0.061	33.263	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	211	LEU	0	0.017	0.014	33.473	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.003	0.001	29.113	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	213	LYS	1	0.848	0.928	28.800	0.101	0.101	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.940	0.991	28.233	0.160	0.160	0.000	0.000	0.000	0.000
218	A	234	SER	0	0.020	0.014	13.963	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.016	-0.019	10.825	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	236	SER	0	0.001	0.010	13.908	0.060	0.060	0.000	0.000	0.000	0.000
221	A	237	TYR	0	0.013	-0.053	15.294	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	238	ASP	-1	-0.817	-0.885	16.783	-0.291	-0.291	0.000	0.000	0.000	0.000
223	A	239	GLN	0	0.014	0.014	11.658	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	240	ILE	0	0.008	0.003	11.750	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	241	ASP	-1	-0.758	-0.883	13.138	-0.310	-0.310	0.000	0.000	0.000	0.000
226	A	242	ASP	-1	-0.840	-0.918	12.916	-0.272	-0.272	0.000	0.000	0.000	0.000
227	A	243	PHE	0	-0.027	-0.017	5.270	0.036	0.036	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.018	-0.026	10.461	0.066	0.066	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.812	-0.865	12.973	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	246	GLY	0	-0.023	-0.011	10.933	0.082	0.082	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.819	0.903	10.599	0.186	0.186	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.831	0.900	3.574	0.187	0.389	0.002	-0.031	-0.174	0.000
233	A	249	ILE	0	-0.010	0.003	7.345	0.066	0.066	0.000	0.000	0.000	0.000
234	A	250	ASP	-1	-0.904	-0.968	8.319	-0.729	-0.729	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.041	0.023	5.805	-0.305	-0.305	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.866	-0.934	5.470	-2.221	-2.221	0.000	0.000	0.000	0.000
237	A	253	ALA	0	-0.043	-0.034	7.646	-0.238	-0.238	0.000	0.000	0.000	0.000
238	A	254	GLU	-1	-0.835	-0.908	2.489	-5.620	-4.223	2.759	-1.758	-2.398	-0.022
239	A	255	ASP	-1	-0.815	-0.907	2.506	-14.163	-11.276	1.427	-1.761	-2.553	-0.025
240	A	256	ARG	1	0.862	0.935	4.290	1.837	1.923	-0.001	-0.011	-0.075	0.000
241	A	257	LEU	0	0.030	0.013	7.625	0.320	0.320	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.024	0.019	2.643	-0.497	0.450	0.510	-0.448	-1.009	-0.002
243	A	259	LYS	1	0.848	0.906	4.092	4.318	4.414	-0.001	-0.008	-0.086	0.000
244	A	260	ILE	0	-0.032	-0.003	8.587	0.305	0.305	0.000	0.000	0.000	0.000
245	A	261	TYR	0	-0.021	-0.028	8.616	0.177	0.177	0.000	0.000	0.000	0.000
246	A	262	GLN	0	-0.021	-0.021	7.950	-0.055	-0.055	0.000	0.000	0.000	0.000
247	A	263	MET	0	-0.024	-0.007	11.433	0.095	0.095	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.054	-0.018	14.266	0.104	0.104	0.000	0.000	0.000	0.000
249	A	265	GLN	0	0.093	0.056	11.882	0.058	0.058	0.000	0.000	0.000	0.000
250	A	266	HIS	0	0.013	0.014	15.766	0.077	0.077	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.729	0.845	18.749	0.361	0.361	0.000	0.000	0.000	0.000
252	A	268	ARG	1	0.848	0.909	13.588	0.395	0.395	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.838	0.932	14.130	0.128	0.128	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.042	0.013	19.651	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	271	ILE	0	-0.018	-0.010	22.953	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	272	PRO	0	-0.030	-0.012	22.598	0.011	0.011	0.000	0.000	0.000	0.000
257	A	273	THR	0	-0.045	-0.033	25.018	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	274	ILE	0	-0.012	-0.021	26.071	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	TYR	0	-0.050	-0.023	27.029	0.006	0.006	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.856	-0.893	21.271	0.020	0.020	0.000	0.000	0.000	0.000

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