FMO DATABASE

FMODB ID: 76QKK

Calculation Name: 5X55-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: 5X55

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5UPT2

Base Structure: X-ray

Registration Date: 2023-09-23

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4108043.144824
FMO2-HF: Nuclear repulsion	3996140.861828
FMO2-HF: Total energy	-111902.282996
FMO2-MP2: Total energy	-112227.376567

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:95:ASN)

Summations of interaction energy for fragment #1(A:95:ASN)

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.
0.576	2.998	0.016	-1.169	-1.27	0

Interaction energy analysis for fragmet #1(A:95:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.035

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	97	ILE	0	0.004	0.003	3.724	-2.763	-1.032	-0.021	-0.936	-0.774	0.001
4	A	98	ILE	0	0.030	0.003	6.510	0.728	0.728	0.000	0.000	0.000	0.000
5	A	99	THR	0	-0.011	-0.023	9.310	0.202	0.202	0.000	0.000	0.000	0.000
6	A	100	GLU	-1	-0.806	-0.897	6.216	1.293	1.293	0.000	0.000	0.000	0.000
7	A	101	TYR	0	0.011	0.019	3.345	-0.240	0.370	0.038	-0.221	-0.427	-0.001
8	A	102	ILE	0	-0.025	-0.005	9.073	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	103	LEU	0	-0.033	-0.036	12.625	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	104	ILE	0	0.012	0.026	11.640	0.089	0.089	0.000	0.000	0.000	0.000
11	A	105	ASP	-1	-0.749	-0.872	13.701	0.561	0.561	0.000	0.000	0.000	0.000
12	A	106	ALA	0	0.000	-0.006	14.772	0.141	0.141	0.000	0.000	0.000	0.000
13	A	107	ASN	0	-0.078	-0.045	16.905	0.023	0.023	0.000	0.000	0.000	0.000
14	A	108	ASN	0	-0.078	-0.041	12.925	0.067	0.067	0.000	0.000	0.000	0.000
15	A	109	TYR	0	0.015	0.008	11.911	0.240	0.240	0.000	0.000	0.000	0.000
16	A	110	HIS	0	0.031	0.007	8.170	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	111	PHE	0	-0.069	-0.020	6.440	0.548	0.548	0.000	0.000	0.000	0.000
18	A	112	LYS	1	0.983	0.988	7.191	-2.254	-2.254	0.000	0.000	0.000	0.000
19	A	113	SER	0	-0.038	-0.065	10.080	-0.256	-0.256	0.000	0.000	0.000	0.000
20	A	114	TRP	0	0.015	-0.039	12.452	0.022	0.022	0.000	0.000	0.000	0.000
21	A	115	ILE	0	0.004	0.002	14.367	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	116	GLU	-1	-0.807	-0.861	12.142	1.242	1.242	0.000	0.000	0.000	0.000
23	A	117	CYS	0	-0.113	-0.047	9.204	0.151	0.151	0.000	0.000	0.000	0.000
24	A	118	PHE	0	-0.028	-0.012	11.197	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	119	PRO	0	0.023	0.022	13.776	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	120	ASP	-1	-0.863	-0.920	16.925	0.276	0.276	0.000	0.000	0.000	0.000
27	A	121	CYS	0	-0.106	-0.070	18.349	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	122	LYN	0	-0.013	-0.009	15.250	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	123	VAL	0	-0.057	-0.027	15.989	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	124	ASN	0	0.032	0.015	14.054	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	125	LEU	0	-0.008	-0.025	13.382	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	126	LYS	1	0.968	1.008	13.286	0.502	0.502	0.000	0.000	0.000	0.000
33	A	127	LEU	0	-0.024	-0.015	9.843	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	128	LEU	0	-0.062	-0.020	8.668	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	129	LEU	0	-0.047	-0.013	9.910	0.052	0.052	0.000	0.000	0.000	0.000
36	A	130	PHE	0	-0.013	-0.016	5.992	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	131	ARG	1	0.798	0.928	8.446	0.466	0.466	0.000	0.000	0.000	0.000
38	A	132	PRO	0	0.056	0.012	10.054	0.137	0.137	0.000	0.000	0.000	0.000
39	A	133	GLU	-1	-0.827	-0.928	13.090	-0.659	-0.659	0.000	0.000	0.000	0.000
40	A	134	TRP	0	0.011	-0.009	14.633	0.094	0.094	0.000	0.000	0.000	0.000
41	A	135	PHE	0	-0.017	-0.014	11.157	0.061	0.061	0.000	0.000	0.000	0.000
42	A	136	ASP	-1	-0.790	-0.871	17.028	-0.302	-0.302	0.000	0.000	0.000	0.000
43	A	137	PHE	0	0.010	0.011	19.150	0.032	0.032	0.000	0.000	0.000	0.000
44	A	138	PHE	0	-0.013	-0.032	16.933	0.032	0.032	0.000	0.000	0.000	0.000
45	A	139	LYS	1	0.849	0.920	19.480	0.339	0.339	0.000	0.000	0.000	0.000
46	A	140	TYR	0	-0.013	-0.011	21.591	0.028	0.028	0.000	0.000	0.000	0.000
47	A	141	VAL	0	-0.005	-0.001	21.550	0.025	0.025	0.000	0.000	0.000	0.000
48	A	142	GLU	-1	-0.915	-0.973	18.453	-0.246	-0.246	0.000	0.000	0.000	0.000
49	A	143	SER	0	-0.069	-0.029	23.033	0.016	0.016	0.000	0.000	0.000	0.000
50	A	144	LYS	1	0.798	0.902	26.232	0.105	0.105	0.000	0.000	0.000	0.000
51	A	145	THR	0	0.045	0.007	27.456	0.004	0.004	0.000	0.000	0.000	0.000
52	A	146	TYR	0	-0.053	-0.067	24.339	0.012	0.012	0.000	0.000	0.000	0.000
53	A	147	PHE	0	0.038	0.032	18.674	0.020	0.020	0.000	0.000	0.000	0.000
54	A	148	PRO	0	0.113	0.043	23.458	0.016	0.016	0.000	0.000	0.000	0.000
55	A	149	GLN	0	0.015	0.018	24.921	0.029	0.029	0.000	0.000	0.000	0.000
56	A	150	LEU	0	-0.071	-0.020	20.776	0.021	0.021	0.000	0.000	0.000	0.000
57	A	151	GLU	-1	-0.766	-0.893	18.050	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	152	SER	0	-0.016	-0.004	21.416	0.028	0.028	0.000	0.000	0.000	0.000
59	A	153	LYS	1	0.881	0.945	24.397	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	154	LEU	0	0.007	0.011	18.171	0.025	0.025	0.000	0.000	0.000	0.000
61	A	155	SER	0	0.048	0.009	20.608	0.038	0.038	0.000	0.000	0.000	0.000
62	A	156	SER	0	-0.068	-0.038	21.535	0.018	0.018	0.000	0.000	0.000	0.000
63	A	157	TYR	0	-0.064	-0.047	21.857	0.004	0.004	0.000	0.000	0.000	0.000
64	A	158	LEU	0	-0.017	-0.005	16.521	0.026	0.026	0.000	0.000	0.000	0.000
65	A	159	GLU	-1	-0.773	-0.874	21.156	0.251	0.251	0.000	0.000	0.000	0.000
66	A	160	LYS	1	0.867	0.941	24.224	-0.156	-0.156	0.000	0.000	0.000	0.000
67	A	161	ARG	1	0.868	0.939	21.544	-0.327	-0.327	0.000	0.000	0.000	0.000
68	A	162	GLN	0	0.016	0.011	23.070	0.009	0.009	0.000	0.000	0.000	0.000
69	A	163	ARG	1	0.976	0.985	18.964	-0.542	-0.542	0.000	0.000	0.000	0.000
70	A	164	ILE	0	-0.021	0.002	17.742	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	165	VAL	0	-0.010	0.020	16.834	0.079	0.079	0.000	0.000	0.000	0.000
72	A	166	PRO	0	0.024	-0.014	14.129	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	167	TYR	0	0.062	0.023	11.164	-0.152	-0.152	0.000	0.000	0.000	0.000
74	A	168	PRO	0	0.036	0.025	9.927	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	169	GLU	-1	-0.778	-0.883	4.400	2.831	2.912	-0.001	-0.012	-0.069	0.000
76	A	170	LEU	0	-0.060	-0.026	7.781	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	171	LEU	0	-0.039	0.005	10.647	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	172	PHE	0	0.030	-0.002	11.842	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	173	ASN	0	-0.004	-0.014	11.440	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	174	THR	0	-0.004	-0.011	12.470	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	175	MET	0	-0.030	0.000	14.701	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	176	ASN	0	0.041	0.020	9.450	-0.202	-0.202	0.000	0.000	0.000	0.000
83	A	177	VAL	0	-0.033	-0.010	11.283	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	178	LEU	0	-0.065	-0.020	13.301	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	179	PRO	0	0.030	0.024	14.828	0.025	0.025	0.000	0.000	0.000	0.000
86	A	180	PRO	0	0.058	0.025	16.885	0.041	0.041	0.000	0.000	0.000	0.000
87	A	181	GLY	0	0.027	0.018	20.387	0.029	0.029	0.000	0.000	0.000	0.000
88	A	182	LYS	1	0.846	0.916	18.586	0.313	0.313	0.000	0.000	0.000	0.000
89	A	183	ILE	0	-0.036	0.002	20.730	0.023	0.023	0.000	0.000	0.000	0.000
90	A	184	LYS	1	0.814	0.924	22.765	0.134	0.134	0.000	0.000	0.000	0.000
91	A	185	VAL	0	-0.001	-0.002	25.272	0.011	0.011	0.000	0.000	0.000	0.000
92	A	186	VAL	0	0.002	0.023	24.925	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	187	ILE	0	-0.023	-0.014	24.929	0.008	0.008	0.000	0.000	0.000	0.000
94	A	188	LEU	0	0.023	0.007	24.703	0.011	0.011	0.000	0.000	0.000	0.000
95	A	189	GLY	0	0.002	-0.004	24.756	0.007	0.007	0.000	0.000	0.000	0.000
96	A	190	GLN	0	-0.093	-0.056	25.948	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	191	ASP	-1	-0.810	-0.909	24.665	0.123	0.123	0.000	0.000	0.000	0.000
98	A	192	PRO	0	-0.038	-0.007	20.026	0.003	0.003	0.000	0.000	0.000	0.000
99	A	193	TYR	0	-0.058	-0.049	21.506	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	194	PRO	0	0.020	0.013	22.030	0.027	0.027	0.000	0.000	0.000	0.000
101	A	195	GLY	0	0.025	0.024	23.840	0.016	0.016	0.000	0.000	0.000	0.000
102	A	196	SER	0	0.039	0.012	21.387	0.023	0.023	0.000	0.000	0.000	0.000
103	A	197	CYS	0	-0.047	-0.008	20.620	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	198	ILE	0	0.029	0.002	23.131	0.008	0.008	0.000	0.000	0.000	0.000
105	A	199	SER	0	0.013	0.011	19.956	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	200	GLY	0	0.016	0.016	20.449	0.046	0.046	0.000	0.000	0.000	0.000
107	A	201	VAL	0	-0.027	0.003	16.174	0.040	0.040	0.000	0.000	0.000	0.000
108	A	202	PRO	0	0.007	-0.006	15.941	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	203	TYR	0	-0.011	-0.024	17.865	0.021	0.021	0.000	0.000	0.000	0.000
110	A	204	ALA	0	-0.038	-0.009	18.230	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	205	MET	0	0.057	0.048	14.497	0.071	0.071	0.000	0.000	0.000	0.000
112	A	206	GLY	0	0.042	0.024	14.209	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	207	CYS	0	-0.076	-0.027	15.565	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	208	SER	0	-0.024	0.002	18.171	0.031	0.031	0.000	0.000	0.000	0.000
115	A	209	PHE	0	-0.016	-0.029	21.885	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	210	SER	0	-0.002	-0.013	18.569	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	211	VAL	0	-0.028	-0.015	19.314	0.012	0.012	0.000	0.000	0.000	0.000
118	A	212	PRO	0	0.017	0.003	15.899	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	213	LEU	0	0.011	-0.011	17.256	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	214	ASN	0	-0.096	-0.066	19.382	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	215	CYS	0	0.028	0.040	20.395	0.038	0.038	0.000	0.000	0.000	0.000
122	A	216	PRO	0	-0.008	-0.007	22.838	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	217	VAL	0	0.046	0.024	25.117	0.009	0.009	0.000	0.000	0.000	0.000
124	A	218	PRO	0	-0.003	0.006	24.781	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	219	LYS	1	1.012	0.989	27.868	-0.165	-0.165	0.000	0.000	0.000	0.000
126	A	220	SER	0	0.025	0.005	28.862	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	221	LEU	0	0.005	0.031	24.409	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	222	ALA	0	0.037	0.019	28.469	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	223	ASN	0	-0.037	-0.022	31.198	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	224	ILE	0	-0.014	-0.007	28.133	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	225	TYR	0	0.011	-0.020	25.593	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	226	THR	0	-0.018	-0.013	31.693	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	227	ASN	0	-0.081	-0.046	34.321	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	228	LEU	0	0.025	0.005	29.647	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	229	ILE	0	-0.019	-0.013	34.176	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	230	LYS	1	0.834	0.927	36.549	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	231	PHE	0	-0.039	-0.026	37.719	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	232	ASN	0	-0.027	-0.003	38.550	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	233	HIS	0	-0.014	-0.018	33.279	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	234	MET	0	-0.033	-0.002	29.027	0.003	0.003	0.000	0.000	0.000	0.000
141	A	235	ARG	1	0.930	0.970	34.027	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	236	LYS	1	0.934	0.961	33.829	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	237	ALA	0	0.047	0.036	31.401	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	238	PRO	0	0.013	0.002	26.666	0.007	0.007	0.000	0.000	0.000	0.000
145	A	239	LYS	1	0.961	0.988	23.983	-0.278	-0.278	0.000	0.000	0.000	0.000
146	A	240	HIS	0	0.006	0.012	22.481	0.045	0.045	0.000	0.000	0.000	0.000
147	A	241	GLY	0	0.065	0.022	23.006	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	242	CYS	0	-0.008	0.022	17.517	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	243	LEU	0	0.012	-0.016	19.997	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	244	ALA	0	0.055	0.019	16.654	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	245	SER	0	-0.001	0.004	18.096	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	246	TRP	0	0.013	-0.012	20.981	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	247	ILE	0	0.031	0.019	17.068	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	248	LEU	0	0.021	0.009	14.247	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	249	GLN	0	-0.064	-0.023	18.055	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	250	GLY	0	0.046	0.011	20.427	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	251	THR	0	-0.018	-0.019	21.831	0.007	0.007	0.000	0.000	0.000	0.000
158	A	252	PHE	0	0.068	-0.004	18.383	0.018	0.018	0.000	0.000	0.000	0.000
159	A	253	MET	0	-0.026	0.000	20.668	0.008	0.008	0.000	0.000	0.000	0.000
160	A	254	ILE	0	0.058	0.052	18.736	0.026	0.026	0.000	0.000	0.000	0.000
161	A	255	ASN	0	0.036	0.006	20.085	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	256	SER	0	-0.007	0.010	22.152	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	257	ALA	0	0.010	0.017	23.798	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	258	PHE	0	0.030	-0.001	17.267	0.016	0.016	0.000	0.000	0.000	0.000
165	A	259	THR	0	0.004	0.009	17.605	0.027	0.027	0.000	0.000	0.000	0.000
166	A	260	THR	0	-0.029	-0.020	20.207	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	261	VAL	0	-0.018	0.004	21.159	0.032	0.032	0.000	0.000	0.000	0.000
168	A	262	LEU	0	0.005	-0.006	20.824	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	263	ASN	0	-0.053	-0.042	22.927	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	264	GLU	-1	-0.867	-0.929	25.840	0.201	0.201	0.000	0.000	0.000	0.000
171	A	265	SER	0	-0.043	-0.029	26.266	0.008	0.008	0.000	0.000	0.000	0.000
172	A	266	GLY	0	0.031	0.016	26.781	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	267	VAL	0	0.012	0.018	25.815	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	268	HIS	1	0.827	0.910	22.124	-0.208	-0.208	0.000	0.000	0.000	0.000
175	A	269	ALA	0	0.064	0.030	25.842	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	270	ARG	1	0.833	0.873	28.257	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	271	THR	0	-0.049	-0.020	23.406	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	272	TRP	0	0.079	0.025	17.901	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	273	GLU	-1	-0.800	-0.848	24.583	0.025	0.025	0.000	0.000	0.000	0.000
180	A	274	SER	0	-0.005	-0.006	27.322	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	275	PHE	0	0.020	0.034	18.346	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	276	THR	0	0.003	-0.030	24.035	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	277	ALA	0	-0.044	-0.016	24.926	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	278	ASP	-1	-0.681	-0.801	25.630	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	279	LEU	0	-0.042	-0.011	20.702	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	280	ILE	0	-0.045	-0.038	24.339	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	281	ASP	-1	-0.744	-0.831	27.321	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	282	TYR	0	0.039	0.022	22.040	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	283	LEU	0	-0.046	-0.021	22.546	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	284	THR	0	-0.014	-0.027	26.434	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	285	ASP	-1	-0.906	-0.952	29.698	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	286	ASN	0	-0.120	-0.062	26.402	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	287	TYR	0	-0.019	0.000	22.783	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	288	ASP	-1	-0.843	-0.924	28.560	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	289	ASP	-1	-0.825	-0.886	30.523	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	290	LEU	0	-0.013	-0.004	26.656	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	291	ILE	0	-0.019	-0.006	29.425	0.011	0.011	0.000	0.000	0.000	0.000
198	A	292	PHE	0	0.017	0.003	28.274	0.002	0.002	0.000	0.000	0.000	0.000
199	A	293	VAL	0	0.009	0.005	29.817	0.003	0.003	0.000	0.000	0.000	0.000
200	A	294	ALA	0	-0.035	-0.026	30.416	0.006	0.006	0.000	0.000	0.000	0.000
201	A	295	TRP	0	0.001	-0.008	28.117	0.005	0.005	0.000	0.000	0.000	0.000
202	A	296	GLY	0	0.031	-0.018	32.407	0.009	0.009	0.000	0.000	0.000	0.000
203	A	297	ALA	0	0.038	0.009	34.976	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	298	HIS	0	0.030	0.018	28.785	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	299	ALA	0	0.047	0.021	30.502	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	300	HIS	0	0.084	0.061	31.713	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	301	LYS	1	0.893	0.944	33.075	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	302	LEU	0	-0.029	-0.011	28.339	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	303	CYS	0	-0.007	-0.007	31.759	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	304	GLN	0	-0.016	-0.005	33.252	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	305	ARG	1	0.772	0.853	30.942	0.044	0.044	0.000	0.000	0.000	0.000
212	A	306	VAL	0	-0.026	0.012	31.687	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	307	ASP	-1	-0.758	-0.866	34.471	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	308	PRO	0	-0.015	-0.021	36.785	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	309	LYS	1	0.822	0.887	38.693	0.059	0.059	0.000	0.000	0.000	0.000
216	A	310	LYS	1	0.833	0.935	32.457	0.115	0.115	0.000	0.000	0.000	0.000
217	A	311	HIS	0	-0.012	0.001	30.538	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	312	TYR	0	0.030	0.023	34.082	0.011	0.011	0.000	0.000	0.000	0.000
219	A	313	ILE	0	0.002	0.001	34.051	0.001	0.001	0.000	0.000	0.000	0.000
220	A	314	ILE	0	-0.035	-0.002	33.850	0.004	0.004	0.000	0.000	0.000	0.000
221	A	315	THR	0	-0.011	-0.015	34.885	0.003	0.003	0.000	0.000	0.000	0.000
222	A	316	SER	0	-0.029	-0.010	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	317	SER	0	-0.004	0.004	36.843	0.001	0.001	0.000	0.000	0.000	0.000
224	A	318	HIS	0	0.090	0.031	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	319	PRO	0	0.053	0.042	31.049	0.001	0.001	0.000	0.000	0.000	0.000
226	A	320	SER	0	-0.004	0.013	32.796	0.009	0.009	0.000	0.000	0.000	0.000
227	A	321	PRO	0	0.043	-0.012	33.821	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	322	TYR	0	0.017	0.016	36.312	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	323	SER	0	-0.010	-0.026	36.523	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	324	VAL	0	-0.059	0.007	36.449	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	325	SER	0	0.013	-0.009	38.210	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	326	ASN	0	-0.021	0.002	41.491	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	327	THR	0	0.025	0.006	41.709	0.000	0.000	0.000	0.000	0.000	0.000
234	A	328	MET	0	-0.039	0.013	37.715	0.007	0.007	0.000	0.000	0.000	0.000
235	A	329	THR	0	-0.024	-0.007	41.982	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	330	SER	0	-0.033	-0.049	39.067	0.006	0.006	0.000	0.000	0.000	0.000
237	A	331	MET	0	-0.022	0.008	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	332	SER	0	0.021	0.019	41.167	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	333	TYR	0	-0.017	-0.034	38.766	0.002	0.002	0.000	0.000	0.000	0.000
240	A	334	GLY	0	0.046	0.017	43.051	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	335	PRO	0	0.021	0.012	45.159	0.002	0.002	0.000	0.000	0.000	0.000
242	A	336	ASN	0	-0.015	-0.005	48.668	0.000	0.000	0.000	0.000	0.000	0.000
243	A	337	PRO	0	-0.022	0.003	45.779	0.000	0.000	0.000	0.000	0.000	0.000
244	A	338	LYS	1	0.978	0.979	46.530	0.007	0.007	0.000	0.000	0.000	0.000
245	A	339	LYS	1	0.950	0.970	45.359	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	340	VAL	0	0.020	0.024	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	341	THR	0	0.016	-0.006	44.384	0.004	0.004	0.000	0.000	0.000	0.000
248	A	342	TYR	0	0.015	0.009	40.834	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	343	PRO	0	0.058	0.022	41.212	0.005	0.005	0.000	0.000	0.000	0.000
250	A	344	SER	0	0.055	0.023	40.729	0.000	0.000	0.000	0.000	0.000	0.000
251	A	345	PHE	0	-0.003	0.009	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	346	ASN	0	0.036	0.009	37.867	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	347	SER	0	-0.034	-0.013	39.317	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	348	VAL	0	0.007	0.009	37.997	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	349	ASP	-1	-0.743	-0.846	37.375	0.008	0.008	0.000	0.000	0.000	0.000
256	A	350	HIS	0	-0.031	-0.026	33.494	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	351	PHE	0	0.046	0.008	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	352	GLY	0	0.051	0.034	33.565	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	353	LYS	1	0.891	0.950	36.747	0.000	0.000	0.000	0.000	0.000	0.000
260	A	354	ILE	0	-0.004	0.000	30.000	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	355	ASN	0	0.003	0.012	32.413	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	356	GLU	-1	-0.802	-0.887	34.097	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	357	HIS	0	-0.014	-0.006	33.405	0.002	0.002	0.000	0.000	0.000	0.000
264	A	358	LEU	0	0.001	-0.010	29.137	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	359	LYS	1	0.840	0.910	33.074	0.043	0.043	0.000	0.000	0.000	0.000
266	A	360	SER	0	-0.069	-0.035	35.599	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	361	ARG	1	0.890	0.939	33.961	0.078	0.078	0.000	0.000	0.000	0.000
268	A	362	ASN	0	-0.043	-0.017	34.020	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	363	LYS	1	0.846	0.933	29.539	0.112	0.112	0.000	0.000	0.000	0.000
270	A	364	LYS	1	0.945	0.965	26.120	0.186	0.186	0.000	0.000	0.000	0.000
271	A	365	PRO	0	0.049	0.019	28.452	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	366	ILE	0	-0.033	-0.014	25.477	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	367	PHE	0	-0.014	-0.005	26.575	0.011	0.011	0.000	0.000	0.000	0.000
274	A	368	TRP	0	0.026	-0.017	26.554	0.007	0.007	0.000	0.000	0.000	0.000
275	A	369	ASP	-1	-0.832	-0.903	27.891	0.055	0.055	0.000	0.000	0.000	0.000
276	A	370	LEU	0	-0.079	-0.036	24.124	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:95:ASN)