FMO DATABASE

FMODB ID: 49Y2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3249455.035908
FMO2-HF: Nuclear repulsion	3149108.342193
FMO2-HF: Total energy	-100346.693715
FMO2-MP2: Total energy	-100640.818557

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.
-31.628	-20.422	5.864	-7.092	-9.977	-0.045

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 : 0.007 / q_NPA : 0.011

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	-0.007	0.003	3.589	-4.530	-1.922	0.009	-1.315	-1.302	0.006
4	A	1	MET	0	-0.035	-0.018	2.491	-3.106	-1.905	0.749	-0.597	-1.354	0.001
5	A	2	GLN	0	0.007	0.006	3.925	-1.718	-0.664	0.002	-0.568	-0.489	0.002
6	A	3	GLN	0	0.024	0.011	5.569	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.038	-0.029	7.518	-0.335	-0.335	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.012	0.002	6.146	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.004	-0.002	9.531	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.939	-0.974	11.512	0.271	0.271	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.909	-0.896	12.762	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.045	-0.027	13.113	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.940	0.973	15.555	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.020	0.015	16.165	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.939	0.974	16.960	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.016	-0.001	16.781	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.022	-0.014	18.938	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.031	-0.016	22.351	0.015	0.015	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.828	-0.903	25.320	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	17	PRO	0	0.033	0.002	28.555	0.002	0.002	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.027	0.012	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.930	-0.957	30.187	0.008	0.008	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.893	-0.967	25.386	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	21	ILE	0	-0.030	-0.004	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.967	0.989	32.568	0.010	0.010	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.934	0.978	26.880	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.782	0.862	23.853	0.072	0.072	0.000	0.000	0.000	0.000
28	A	25	VAL	0	-0.011	0.002	31.217	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.847	-0.938	34.658	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	27	PHE	0	-0.063	-0.025	29.548	0.003	0.003	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.014	-0.007	32.913	0.000	0.000	0.000	0.000	0.000	0.000
32	A	29	LYS	1	0.893	0.945	34.785	0.016	0.016	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.012	0.015	36.067	0.003	0.003	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.910	0.945	31.432	0.009	0.009	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.027	-0.007	35.915	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.017	-0.023	39.120	0.001	0.001	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.948	-0.956	35.674	0.008	0.008	0.000	0.000	0.000	0.000
38	A	35	ALA	0	-0.031	-0.016	38.194	0.002	0.002	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.038	-0.011	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	37	CYS	0	-0.038	-0.002	40.853	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.967	0.968	42.971	0.020	0.020	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.043	0.021	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.013	0.012	36.594	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	ILE	0	0.014	0.017	37.089	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	42	LEU	0	0.026	0.019	32.112	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.002	0.008	34.320	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.036	-0.026	33.797	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	45	SER	0	-0.026	-0.037	31.307	0.002	0.002	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.062	0.035	34.517	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.007	0.010	30.283	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.039	0.014	26.983	0.010	0.010	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.808	-0.892	25.299	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	50	SER	0	0.034	-0.001	28.278	0.012	0.012	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.026	-0.026	31.586	0.016	0.016	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.017	-0.022	29.204	0.013	0.013	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.031	-0.012	29.881	0.015	0.015	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.066	0.026	31.778	0.010	0.010	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.899	0.969	35.127	0.076	0.076	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.018	0.009	30.812	0.008	0.008	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.044	0.031	35.228	0.009	0.009	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.018	0.004	36.810	0.003	0.003	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.031	-0.028	37.325	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	ALA	0	0.022	-0.002	37.018	0.006	0.006	0.000	0.000	0.000	0.000
64	A	61	VAL	0	-0.011	-0.005	39.143	0.005	0.005	0.000	0.000	0.000	0.000
65	A	62	ASN	0	-0.030	-0.017	41.977	0.003	0.003	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.931	-0.973	40.741	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.006	0.013	40.926	0.003	0.003	0.000	0.000	0.000	0.000
68	A	65	ASN	0	0.003	0.000	44.778	0.004	0.004	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.048	-0.014	46.224	0.002	0.002	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.913	-0.955	44.080	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.051	-0.027	47.732	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.066	-0.030	50.465	0.001	0.001	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.007	0.000	51.087	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.036	-0.032	50.677	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.904	-0.936	49.290	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.048	-0.021	43.418	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.016	0.015	44.899	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	PHE	0	-0.014	-0.019	37.333	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	ILE	0	-0.012	-0.016	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.013	0.019	39.143	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	78	VAL	0	-0.001	-0.019	38.652	0.002	0.002	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.959	1.005	38.063	0.087	0.087	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.020	0.029	35.833	0.004	0.004	0.000	0.000	0.000	0.000
84	A	81	PRO	0	0.080	0.072	37.377	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.109	-0.144	37.771	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.049	-0.034	39.630	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	84	ILE	0	0.022	0.009	42.763	0.006	0.006	0.000	0.000	0.000	0.000
88	A	85	GLN	0	-0.036	-0.045	41.332	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	86	GLN	0	0.027	0.030	37.917	0.006	0.006	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.908	-0.939	35.874	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.910	-0.966	39.072	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.881	-0.944	41.570	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.881	-0.945	35.454	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.035	-0.027	37.981	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	GLN	0	-0.083	-0.065	38.946	0.007	0.007	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.011	0.026	38.148	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.024	0.010	36.501	0.004	0.004	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.048	-0.030	38.297	0.006	0.006	0.000	0.000	0.000	0.000
99	A	96	GLN	0	0.019	0.023	41.102	0.005	0.005	0.000	0.000	0.000	0.000
100	A	97	PHE	0	-0.032	-0.018	35.499	0.003	0.003	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.080	-0.039	36.495	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	GLN	0	-0.054	-0.023	39.806	0.008	0.008	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.017	-0.008	41.308	0.003	0.003	0.000	0.000	0.000	0.000
104	A	101	THR	0	0.006	0.014	43.077	0.002	0.002	0.000	0.000	0.000	0.000
105	A	102	HIS	0	0.003	0.013	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	SER	0	0.044	0.019	43.729	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.004	0.006	43.125	0.002	0.002	0.000	0.000	0.000	0.000
108	A	105	SER	0	-0.037	-0.031	42.736	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.037	0.026	41.576	0.003	0.003	0.000	0.000	0.000	0.000
110	A	107	ASN	0	0.086	0.035	41.631	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.001	0.002	37.008	0.003	0.003	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.871	0.917	41.087	0.118	0.118	0.000	0.000	0.000	0.000
113	A	110	ASN	0	0.041	0.008	42.645	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.046	0.037	42.456	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	VAL	0	0.008	-0.003	37.309	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.764	-0.797	40.000	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.014	0.034	42.359	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.010	0.001	38.578	0.001	0.001	0.000	0.000	0.000	0.000
119	A	116	HIS	0	-0.002	-0.009	36.137	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.029	-0.041	39.725	0.001	0.001	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.027	0.010	43.051	0.002	0.002	0.000	0.000	0.000	0.000
122	A	119	ASN	0	-0.037	-0.018	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	120	HIS	0	0.040	0.011	37.438	0.003	0.003	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.059	-0.022	41.716	0.003	0.003	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.016	0.011	42.504	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.012	-0.020	36.896	0.002	0.002	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.893	0.972	41.370	0.085	0.085	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.879	-0.950	43.604	-0.089	-0.089	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.105	-0.041	40.303	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.035	0.022	40.161	0.001	0.001	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.033	-0.020	35.378	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.018	0.004	35.221	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.049	-0.025	31.901	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.040	0.011	33.941	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.890	-0.951	30.172	-0.263	-0.263	0.000	0.000	0.000	0.000
136	A	133	SER	0	0.072	0.021	32.756	0.002	0.002	0.000	0.000	0.000	0.000
137	A	134	ALA	0	0.036	0.027	29.285	0.003	0.003	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.913	0.955	26.906	0.268	0.268	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.000	0.008	30.053	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.864	-0.944	32.277	-0.191	-0.191	0.000	0.000	0.000	0.000
141	A	138	PHE	0	-0.018	-0.001	23.725	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	VAL	0	-0.019	-0.006	29.047	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.951	0.969	30.811	0.168	0.168	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.030	-0.021	30.309	0.011	0.011	0.000	0.000	0.000	0.000
145	A	142	ASN	0	0.014	0.024	26.498	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.019	-0.004	30.111	0.011	0.011	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.908	0.963	33.421	0.191	0.191	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.025	0.023	29.467	0.010	0.010	0.000	0.000	0.000	0.000
149	A	146	ARG	1	0.942	0.953	27.711	0.188	0.188	0.000	0.000	0.000	0.000
150	A	147	ALA	0	-0.009	0.010	32.591	0.011	0.011	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.809	0.864	33.164	0.169	0.169	0.000	0.000	0.000	0.000
152	A	149	MET	0	0.010	0.038	32.121	0.010	0.010	0.000	0.000	0.000	0.000
153	A	150	ILE	0	0.038	0.010	34.278	0.008	0.008	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.012	0.010	37.590	0.007	0.007	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.027	-0.030	33.058	0.006	0.006	0.000	0.000	0.000	0.000
156	A	153	TYR	0	0.017	-0.056	33.083	0.002	0.002	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.943	-0.953	38.316	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	155	VAL	0	-0.041	-0.027	41.150	0.005	0.005	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.011	-0.010	39.250	0.005	0.005	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.007	0.005	41.367	0.006	0.006	0.000	0.000	0.000	0.000
161	A	158	TYR	0	-0.106	-0.051	43.528	0.006	0.006	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.035	-0.021	43.912	0.003	0.003	0.000	0.000	0.000	0.000
163	A	160	GLY	0	-0.012	0.018	43.899	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	GLY	0	-0.039	-0.028	41.351	0.003	0.003	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.008	-0.002	35.986	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	VAL	0	-0.018	-0.005	33.108	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.011	-0.004	32.282	0.001	0.001	0.000	0.000	0.000	0.000
168	A	165	GLY	0	0.046	-0.001	28.539	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.065	-0.046	27.063	0.009	0.009	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.872	-0.920	21.568	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	168	HIS	0	0.017	0.012	21.059	0.014	0.014	0.000	0.000	0.000	0.000
172	A	169	SER	0	0.006	-0.019	16.686	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	170	ALA	0	-0.006	-0.010	16.412	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.917	-0.962	16.928	-0.408	-0.408	0.000	0.000	0.000	0.000
175	A	172	ASN	0	-0.015	-0.007	17.235	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	173	ILE	0	-0.008	0.011	10.043	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	174	THR	0	0.011	-0.007	13.542	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.004	0.009	15.533	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	176	PHE	0	-0.072	-0.037	16.719	0.003	0.003	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.101	0.063	19.086	0.022	0.022	0.000	0.000	0.000	0.000
181	A	178	THR	0	-0.066	-0.054	22.960	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	179	LYS	1	0.855	0.931	23.185	0.179	0.179	0.000	0.000	0.000	0.000
183	A	180	PHE	0	0.042	-0.002	25.381	0.004	0.004	0.000	0.000	0.000	0.000
184	A	181	GLY	0	-0.002	-0.010	27.640	0.009	0.009	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.775	-0.891	26.834	-0.220	-0.220	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.025	-0.005	24.891	0.006	0.006	0.000	0.000	0.000	0.000
187	A	184	ALA	0	-0.089	-0.037	25.823	0.010	0.010	0.000	0.000	0.000	0.000
188	A	185	CYS	0	-0.078	-0.015	27.904	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	186	ASP	-1	-0.750	-0.838	30.532	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.051	-0.033	29.555	0.011	0.011	0.000	0.000	0.000	0.000
191	A	188	ALA	0	0.052	0.030	25.338	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	189	PRO	0	-0.011	-0.011	26.383	0.004	0.004	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.023	0.001	25.335	0.008	0.008	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.039	0.031	17.960	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	192	GLY	0	0.006	0.010	19.620	0.028	0.028	0.000	0.000	0.000	0.000
196	A	193	LEU	0	-0.021	-0.008	20.625	0.014	0.014	0.000	0.000	0.000	0.000
197	A	194	ASN	0	-0.005	0.005	17.583	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.902	0.967	19.315	0.327	0.327	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.814	0.885	17.061	0.370	0.370	0.000	0.000	0.000	0.000
200	A	197	GLN	0	0.069	0.029	20.242	0.031	0.031	0.000	0.000	0.000	0.000
201	A	198	VAL	0	0.036	0.030	23.553	0.024	0.024	0.000	0.000	0.000	0.000
202	A	199	ARG	1	0.817	0.897	24.208	0.264	0.264	0.000	0.000	0.000	0.000
203	A	200	GLU	-1	-0.897	-0.948	25.400	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	201	VAL	0	-0.022	-0.016	27.156	0.017	0.017	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.038	-0.027	29.352	0.011	0.011	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.002	-0.016	30.854	0.008	0.008	0.000	0.000	0.000	0.000
207	A	204	GLN	0	-0.027	0.008	32.003	0.008	0.008	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.052	-0.033	33.039	0.009	0.009	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.005	0.007	35.927	0.004	0.004	0.000	0.000	0.000	0.000
210	A	207	ALA	0	-0.046	-0.009	34.232	0.001	0.001	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.031	0.010	36.050	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	209	GLU	-1	-0.841	-0.929	33.175	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	210	GLN	0	-0.084	-0.054	33.282	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	211	LEU	0	0.045	0.025	33.506	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	212	VAL	0	0.013	0.009	29.188	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	213	LYS	1	0.948	0.991	28.823	0.140	0.140	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.899	0.965	27.971	0.213	0.213	0.000	0.000	0.000	0.000
218	A	234	SER	0	-0.040	-0.038	14.059	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.031	0.019	10.751	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.020	0.005	14.004	0.093	0.093	0.000	0.000	0.000	0.000
221	A	237	TYR	0	0.077	-0.003	15.309	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	238	ASP	-1	-0.848	-0.911	16.802	-0.399	-0.399	0.000	0.000	0.000	0.000
223	A	239	GLN	0	0.019	0.005	11.716	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	240	ILE	0	-0.005	-0.001	11.765	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	241	ASP	-1	-0.752	-0.891	13.168	-0.392	-0.392	0.000	0.000	0.000	0.000
226	A	242	ASP	-1	-0.856	-0.930	12.900	-0.404	-0.404	0.000	0.000	0.000	0.000
227	A	243	PHE	0	-0.021	-0.014	5.236	0.093	0.093	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.040	-0.036	10.484	0.107	0.107	0.000	0.000	0.000	0.000
229	A	245	GLU	-1	-0.863	-0.926	13.010	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	246	GLY	0	-0.025	-0.013	10.899	0.098	0.098	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.857	0.944	10.486	0.240	0.240	0.000	0.000	0.000	0.000
232	A	248	LYS	1	0.866	0.931	3.254	0.659	0.917	0.009	-0.049	-0.217	0.000
233	A	249	ILE	0	-0.006	0.003	7.504	0.126	0.126	0.000	0.000	0.000	0.000
234	A	250	ASP	-1	-0.906	-0.961	8.283	-1.325	-1.325	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.038	0.017	5.758	-0.376	-0.376	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.828	-0.911	5.365	-3.284	-3.284	0.000	0.000	0.000	0.000
237	A	253	ALA	0	-0.070	-0.048	7.658	-0.167	-0.167	0.000	0.000	0.000	0.000
238	A	254	GLU	-1	-0.856	-0.921	2.437	-7.352	-5.276	2.084	-1.768	-2.392	-0.021
239	A	255	ASP	-1	-0.886	-0.959	2.453	-16.652	-13.593	2.595	-2.388	-3.265	-0.032
240	A	256	ARG	1	0.905	0.953	4.421	2.517	2.596	-0.001	-0.011	-0.067	0.000
241	A	257	LEU	0	0.019	0.009	7.791	0.458	0.458	0.000	0.000	0.000	0.000
242	A	258	ILE	0	0.029	0.018	2.798	-0.186	0.685	0.417	-0.396	-0.891	-0.001
243	A	259	LYS	1	0.905	0.953	5.938	2.926	2.926	0.000	0.000	0.000	0.000
244	A	260	ILE	0	-0.028	-0.004	8.866	0.361	0.361	0.000	0.000	0.000	0.000
245	A	261	TYR	0	-0.046	-0.059	8.826	0.187	0.187	0.000	0.000	0.000	0.000
246	A	262	GLN	0	-0.029	-0.032	7.909	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	263	MET	0	-0.030	-0.008	11.438	0.119	0.119	0.000	0.000	0.000	0.000
248	A	264	SER	0	-0.051	-0.007	14.311	0.120	0.120	0.000	0.000	0.000	0.000
249	A	265	GLN	0	0.084	0.047	11.907	0.053	0.053	0.000	0.000	0.000	0.000
250	A	266	HIS	0	-0.004	0.005	15.774	0.083	0.083	0.000	0.000	0.000	0.000
251	A	267	LYS	1	0.768	0.881	18.747	0.393	0.393	0.000	0.000	0.000	0.000
252	A	268	ARG	1	0.853	0.905	13.716	0.389	0.389	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.933	0.978	14.750	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	270	PRO	0	0.016	0.006	19.665	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	271	ILE	0	-0.018	-0.009	22.970	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	272	PRO	0	-0.003	0.000	22.731	0.012	0.012	0.000	0.000	0.000	0.000
257	A	273	THR	0	-0.032	-0.013	25.040	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	274	ILE	0	-0.007	-0.016	26.072	0.003	0.003	0.000	0.000	0.000	0.000
259	A	275	TYR	0	-0.048	-0.022	27.067	0.010	0.010	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.895	-0.930	21.313	0.070	0.070	0.000	0.000	0.000	0.000

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