FMO DATABASE

FMODB ID: MN4LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4104400.903921
FMO2-HF: Nuclear repulsion	3992499.822932
FMO2-HF: Total energy	-111901.08099
FMO2-MP2: Total energy	-112226.078216

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.
2.731	4.997	-0.007	-1.104	-1.155	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 : -0.022 / q_NPA : -0.031

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].
3	A	97	ILE	0	0.012	0.013	3.616	-3.464	-1.751	-0.018	-0.956	-0.739
4	A	98	ILE	0	0.037	0.004	6.407	0.878	0.878	0.000	0.000	0.000
5	A	99	THR	0	-0.004	-0.023	9.186	0.235	0.235	0.000	0.000	0.000
6	A	100	GLU	-1	-0.851	-0.922	6.329	2.341	2.341	0.000	0.000	0.000
7	A	101	TYR	0	-0.003	0.009	3.308	1.012	1.439	0.012	-0.116	-0.323
8	A	102	ILE	0	-0.015	-0.007	9.412	-0.110	-0.110	0.000	0.000	0.000
9	A	103	LEU	0	-0.035	-0.038	12.746	-0.098	-0.098	0.000	0.000	0.000
10	A	104	ILE	0	0.007	0.023	11.614	0.100	0.100	0.000	0.000	0.000
11	A	105	ASP	-1	-0.767	-0.883	13.479	0.650	0.650	0.000	0.000	0.000
12	A	106	ALA	0	0.003	-0.006	14.605	0.157	0.157	0.000	0.000	0.000
13	A	107	ASN	0	-0.057	-0.032	16.793	0.022	0.022	0.000	0.000	0.000
14	A	108	ASN	0	-0.092	-0.046	12.840	0.035	0.035	0.000	0.000	0.000
15	A	109	TYR	0	0.010	0.010	11.799	0.284	0.284	0.000	0.000	0.000
16	A	110	HIS	0	0.039	0.013	8.135	-0.092	-0.092	0.000	0.000	0.000
17	A	111	PHE	0	-0.076	-0.029	7.262	0.596	0.596	0.000	0.000	0.000
18	A	112	LYS	1	1.016	1.014	6.932	-2.256	-2.256	0.000	0.000	0.000
19	A	113	SER	0	-0.022	-0.016	10.165	-0.234	-0.234	0.000	0.000	0.000
20	A	114	TRP	0	0.031	-0.032	12.410	0.012	0.012	0.000	0.000	0.000
21	A	115	ILE	0	-0.010	-0.003	14.234	-0.031	-0.031	0.000	0.000	0.000
22	A	116	GLU	-1	-0.862	-0.930	12.174	1.327	1.327	0.000	0.000	0.000
23	A	117	CYS	0	-0.101	-0.036	9.329	0.114	0.114	0.000	0.000	0.000
24	A	118	PHE	0	0.004	-0.020	11.018	-0.108	-0.108	0.000	0.000	0.000
25	A	119	PRO	0	0.024	0.017	13.580	-0.027	-0.027	0.000	0.000	0.000
26	A	120	ASP	-1	-0.906	-0.960	16.714	0.216	0.216	0.000	0.000	0.000
27	A	121	CYS	0	-0.100	-0.058	18.138	-0.023	-0.023	0.000	0.000	0.000
28	A	122	LYN	0	-0.002	0.047	14.972	-0.025	-0.025	0.000	0.000	0.000
29	A	123	VAL	0	-0.063	-0.034	15.717	-0.018	-0.018	0.000	0.000	0.000
30	A	124	ASN	0	0.046	0.022	13.634	-0.067	-0.067	0.000	0.000	0.000
31	A	125	LEU	0	-0.015	-0.023	13.074	-0.014	-0.014	0.000	0.000	0.000
32	A	126	LYS	1	0.997	1.023	12.681	0.651	0.651	0.000	0.000	0.000
33	A	127	LEU	0	-0.047	-0.029	9.442	-0.118	-0.118	0.000	0.000	0.000
34	A	128	LEU	0	-0.049	-0.017	8.348	-0.109	-0.109	0.000	0.000	0.000
35	A	129	LEU	0	-0.047	-0.013	9.690	0.110	0.110	0.000	0.000	0.000
36	A	130	PHE	0	-0.015	-0.020	5.911	-0.152	-0.152	0.000	0.000	0.000
37	A	131	ARG	1	0.847	0.939	8.403	0.406	0.406	0.000	0.000	0.000
38	A	132	PRO	0	0.045	0.005	10.062	0.129	0.129	0.000	0.000	0.000
39	A	133	GLU	-1	-0.879	-0.944	13.077	-0.634	-0.634	0.000	0.000	0.000
40	A	134	TRP	0	-0.017	-0.028	14.632	0.093	0.093	0.000	0.000	0.000
41	A	135	PHE	0	-0.026	-0.018	11.093	0.041	0.041	0.000	0.000	0.000
42	A	136	ASP	-1	-0.864	-0.914	17.007	-0.347	-0.347	0.000	0.000	0.000
43	A	137	PHE	0	-0.017	-0.007	19.352	0.035	0.035	0.000	0.000	0.000
44	A	138	PHE	0	-0.031	-0.037	16.391	0.034	0.034	0.000	0.000	0.000
45	A	139	LYS	1	0.991	0.998	19.444	0.323	0.323	0.000	0.000	0.000
46	A	140	TYR	0	-0.033	-0.014	21.480	0.030	0.030	0.000	0.000	0.000
47	A	141	VAL	0	-0.001	-0.008	21.573	0.025	0.025	0.000	0.000	0.000
48	A	142	GLU	-1	-0.930	-0.976	18.529	-0.267	-0.267	0.000	0.000	0.000
49	A	143	SER	0	-0.081	-0.025	22.875	0.015	0.015	0.000	0.000	0.000
50	A	144	LYS	1	0.846	0.942	26.051	0.091	0.091	0.000	0.000	0.000
51	A	145	THR	0	0.029	-0.002	27.166	0.004	0.004	0.000	0.000	0.000
52	A	146	TYR	0	-0.067	-0.047	24.048	0.010	0.010	0.000	0.000	0.000
53	A	147	PHE	0	0.044	0.033	18.446	0.022	0.022	0.000	0.000	0.000
54	A	148	PRO	0	0.091	0.031	23.194	0.016	0.016	0.000	0.000	0.000
55	A	149	GLN	0	0.002	-0.001	24.643	0.026	0.026	0.000	0.000	0.000
56	A	150	LEU	0	-0.062	-0.017	20.558	0.024	0.024	0.000	0.000	0.000
57	A	151	GLU	-1	-0.794	-0.916	17.969	-0.041	-0.041	0.000	0.000	0.000
58	A	152	SER	0	0.001	0.009	21.164	0.027	0.027	0.000	0.000	0.000
59	A	153	LYS	1	0.904	0.951	24.145	-0.046	-0.046	0.000	0.000	0.000
60	A	154	LEU	0	-0.008	0.005	18.034	0.028	0.028	0.000	0.000	0.000
61	A	155	SER	0	0.061	0.028	20.395	0.040	0.040	0.000	0.000	0.000
62	A	156	SER	0	-0.056	-0.028	21.317	0.018	0.018	0.000	0.000	0.000
63	A	157	TYR	0	-0.064	-0.050	21.842	0.003	0.003	0.000	0.000	0.000
64	A	158	LEU	0	-0.017	-0.012	16.395	0.030	0.030	0.000	0.000	0.000
65	A	159	GLU	-1	-0.848	-0.916	21.018	0.218	0.218	0.000	0.000	0.000
66	A	160	LYS	1	0.856	0.939	24.056	-0.161	-0.161	0.000	0.000	0.000
67	A	161	ARG	1	0.941	0.977	21.292	-0.335	-0.335	0.000	0.000	0.000
68	A	162	GLN	0	0.014	0.008	22.960	0.021	0.021	0.000	0.000	0.000
69	A	163	ARG	1	0.975	0.982	19.818	-0.550	-0.550	0.000	0.000	0.000
70	A	164	ILE	0	-0.012	0.006	17.472	-0.014	-0.014	0.000	0.000	0.000
71	A	165	VAL	0	-0.017	0.018	16.925	0.089	0.089	0.000	0.000	0.000
72	A	166	PRO	0	0.029	-0.011	14.274	-0.076	-0.076	0.000	0.000	0.000
73	A	167	TYR	0	0.061	0.026	11.266	-0.153	-0.153	0.000	0.000	0.000
74	A	168	PRO	0	0.041	0.018	10.223	-0.015	-0.015	0.000	0.000	0.000
75	A	169	GLU	-1	-0.826	-0.914	4.117	3.571	3.697	-0.001	-0.032	-0.093
76	A	170	LEU	0	-0.042	-0.018	7.812	-0.035	-0.035	0.000	0.000	0.000
77	A	171	LEU	0	-0.045	0.003	10.775	-0.129	-0.129	0.000	0.000	0.000
78	A	172	PHE	0	0.030	-0.001	11.838	-0.039	-0.039	0.000	0.000	0.000
79	A	173	ASN	0	-0.004	-0.012	11.247	-0.108	-0.108	0.000	0.000	0.000
80	A	174	THR	0	-0.025	-0.023	12.589	-0.057	-0.057	0.000	0.000	0.000
81	A	175	MET	0	-0.021	0.005	14.750	-0.030	-0.030	0.000	0.000	0.000
82	A	176	ASN	0	0.053	0.034	9.745	-0.269	-0.269	0.000	0.000	0.000
83	A	177	VAL	0	-0.039	-0.010	11.180	-0.155	-0.155	0.000	0.000	0.000
84	A	178	LEU	0	-0.043	-0.011	13.186	-0.086	-0.086	0.000	0.000	0.000
85	A	179	PRO	0	0.042	0.033	14.612	0.021	0.021	0.000	0.000	0.000
86	A	180	PRO	0	0.071	0.028	16.813	0.045	0.045	0.000	0.000	0.000
87	A	181	GLY	0	0.020	0.011	20.321	0.028	0.028	0.000	0.000	0.000
88	A	182	LYS	1	0.850	0.920	18.403	0.272	0.272	0.000	0.000	0.000
89	A	183	ILE	0	-0.023	0.013	20.493	0.027	0.027	0.000	0.000	0.000
90	A	184	LYS	1	0.836	0.935	22.671	0.091	0.091	0.000	0.000	0.000
91	A	185	VAL	0	-0.001	-0.001	25.166	0.008	0.008	0.000	0.000	0.000
92	A	186	VAL	0	0.004	0.023	24.903	0.003	0.003	0.000	0.000	0.000
93	A	187	ILE	0	-0.018	-0.011	25.053	0.004	0.004	0.000	0.000	0.000
94	A	188	LEU	0	0.021	0.008	24.835	0.017	0.017	0.000	0.000	0.000
95	A	189	GLY	0	0.001	-0.007	24.881	0.006	0.006	0.000	0.000	0.000
96	A	190	GLN	0	-0.073	-0.031	26.075	-0.025	-0.025	0.000	0.000	0.000
97	A	191	ASP	-1	-0.828	-0.935	24.721	0.161	0.161	0.000	0.000	0.000
98	A	192	PRO	0	-0.040	-0.011	20.165	0.008	0.008	0.000	0.000	0.000
99	A	193	TYR	0	-0.065	-0.046	21.848	-0.030	-0.030	0.000	0.000	0.000
100	A	194	PRO	0	0.020	0.014	22.203	0.032	0.032	0.000	0.000	0.000
101	A	195	GLY	0	0.017	0.019	24.016	0.014	0.014	0.000	0.000	0.000
102	A	196	SER	0	-0.008	-0.006	21.593	0.039	0.039	0.000	0.000	0.000
103	A	197	CYS	0	0.020	0.009	20.785	-0.052	-0.052	0.000	0.000	0.000
104	A	198	ILE	0	0.038	0.019	23.143	0.005	0.005	0.000	0.000	0.000
105	A	199	SER	0	0.000	0.001	19.679	-0.025	-0.025	0.000	0.000	0.000
106	A	200	GLY	0	0.022	0.022	20.423	0.046	0.046	0.000	0.000	0.000
107	A	201	VAL	0	-0.037	-0.004	16.097	0.051	0.051	0.000	0.000	0.000
108	A	202	PRO	0	-0.008	-0.014	16.182	-0.107	-0.107	0.000	0.000	0.000
109	A	203	TYR	0	0.029	-0.005	18.145	0.033	0.033	0.000	0.000	0.000
110	A	204	ALA	0	-0.043	-0.013	18.380	-0.008	-0.008	0.000	0.000	0.000
111	A	205	MET	0	0.065	0.051	14.652	0.074	0.074	0.000	0.000	0.000
112	A	206	GLY	0	0.036	0.021	14.421	0.016	0.016	0.000	0.000	0.000
113	A	207	CYS	0	-0.066	-0.018	15.711	-0.046	-0.046	0.000	0.000	0.000
114	A	208	SER	0	-0.031	-0.001	18.354	0.029	0.029	0.000	0.000	0.000
115	A	209	PHE	0	-0.021	-0.032	22.065	-0.001	-0.001	0.000	0.000	0.000
116	A	210	SER	0	0.006	-0.013	18.866	-0.004	-0.004	0.000	0.000	0.000
117	A	211	VAL	0	-0.037	-0.015	19.610	0.010	0.010	0.000	0.000	0.000
118	A	212	PRO	0	0.014	0.004	16.294	-0.027	-0.027	0.000	0.000	0.000
119	A	213	LEU	0	-0.004	-0.019	16.894	-0.096	-0.096	0.000	0.000	0.000
120	A	214	ASN	0	-0.072	-0.047	19.167	-0.014	-0.014	0.000	0.000	0.000
121	A	215	CYS	0	-0.010	0.013	20.510	0.038	0.038	0.000	0.000	0.000
122	A	216	PRO	0	-0.019	-0.011	22.784	-0.033	-0.033	0.000	0.000	0.000
123	A	217	VAL	0	0.049	0.028	25.360	0.014	0.014	0.000	0.000	0.000
124	A	218	PRO	0	0.003	0.007	25.122	-0.024	-0.024	0.000	0.000	0.000
125	A	219	LYS	1	1.004	0.984	28.170	-0.202	-0.202	0.000	0.000	0.000
126	A	220	SER	0	0.039	0.009	29.141	-0.016	-0.016	0.000	0.000	0.000
127	A	221	LEU	0	0.015	0.035	24.696	-0.016	-0.016	0.000	0.000	0.000
128	A	222	ALA	0	0.030	0.016	28.763	-0.012	-0.012	0.000	0.000	0.000
129	A	223	ASN	0	-0.042	-0.033	31.521	-0.013	-0.013	0.000	0.000	0.000
130	A	224	ILE	0	-0.006	-0.003	28.211	-0.013	-0.013	0.000	0.000	0.000
131	A	225	TYR	0	0.014	-0.011	25.838	-0.017	-0.017	0.000	0.000	0.000
132	A	226	THR	0	-0.026	-0.009	32.018	-0.011	-0.011	0.000	0.000	0.000
133	A	227	ASN	0	-0.067	-0.038	34.572	-0.012	-0.012	0.000	0.000	0.000
134	A	228	LEU	0	0.025	0.003	30.015	-0.008	-0.008	0.000	0.000	0.000
135	A	229	ILE	0	-0.022	-0.010	34.297	-0.007	-0.007	0.000	0.000	0.000
136	A	230	LYS	1	0.833	0.925	36.885	-0.069	-0.069	0.000	0.000	0.000
137	A	231	PHE	0	-0.037	-0.023	37.980	-0.006	-0.006	0.000	0.000	0.000
138	A	232	ASN	0	-0.044	-0.009	38.611	-0.002	-0.002	0.000	0.000	0.000
139	A	233	HIS	0	-0.025	-0.022	33.209	-0.007	-0.007	0.000	0.000	0.000
140	A	234	MET	0	-0.019	0.001	29.284	0.007	0.007	0.000	0.000	0.000
141	A	235	ARG	1	0.976	0.995	34.171	-0.057	-0.057	0.000	0.000	0.000
142	A	236	LYS	1	0.927	0.953	33.592	-0.113	-0.113	0.000	0.000	0.000
143	A	237	ALA	0	0.037	0.034	31.506	0.001	0.001	0.000	0.000	0.000
144	A	238	PRO	0	0.010	-0.001	26.691	0.005	0.005	0.000	0.000	0.000
145	A	239	LYS	1	0.972	0.987	23.887	-0.335	-0.335	0.000	0.000	0.000
146	A	240	HIS	0	-0.002	0.022	22.483	0.046	0.046	0.000	0.000	0.000
147	A	241	GLY	0	0.062	0.013	23.100	-0.036	-0.036	0.000	0.000	0.000
148	A	242	CYS	0	0.003	0.027	17.785	0.003	0.003	0.000	0.000	0.000
149	A	243	LEU	0	0.009	-0.016	20.333	-0.037	-0.037	0.000	0.000	0.000
150	A	244	ALA	0	0.049	0.013	16.933	-0.046	-0.046	0.000	0.000	0.000
151	A	245	SER	0	0.000	0.004	18.420	-0.068	-0.068	0.000	0.000	0.000
152	A	246	TRP	0	0.011	-0.005	20.852	-0.034	-0.034	0.000	0.000	0.000
153	A	247	ILE	0	0.029	0.015	17.068	-0.035	-0.035	0.000	0.000	0.000
154	A	248	LEU	0	-0.003	-0.003	14.217	-0.053	-0.053	0.000	0.000	0.000
155	A	249	GLN	0	-0.070	-0.027	17.938	-0.072	-0.072	0.000	0.000	0.000
156	A	250	GLY	0	0.032	0.002	20.308	-0.010	-0.010	0.000	0.000	0.000
157	A	251	THR	0	-0.015	-0.020	21.724	-0.002	-0.002	0.000	0.000	0.000
158	A	252	PHE	0	0.067	-0.001	18.538	0.030	0.030	0.000	0.000	0.000
159	A	253	MET	0	-0.028	-0.004	20.842	0.004	0.004	0.000	0.000	0.000
160	A	254	ILE	0	0.060	0.052	18.939	0.040	0.040	0.000	0.000	0.000
161	A	255	ASN	0	0.040	0.008	20.534	-0.022	-0.022	0.000	0.000	0.000
162	A	256	SER	0	-0.015	0.011	22.186	-0.011	-0.011	0.000	0.000	0.000
163	A	257	ALA	0	0.028	0.033	23.805	-0.017	-0.017	0.000	0.000	0.000
164	A	258	PHE	0	0.026	-0.003	17.262	0.022	0.022	0.000	0.000	0.000
165	A	259	THR	0	0.014	0.021	17.689	0.033	0.033	0.000	0.000	0.000
166	A	260	THR	0	-0.022	-0.022	20.220	-0.046	-0.046	0.000	0.000	0.000
167	A	261	VAL	0	-0.011	0.006	21.195	0.035	0.035	0.000	0.000	0.000
168	A	262	LEU	0	0.004	-0.005	20.648	-0.008	-0.008	0.000	0.000	0.000
169	A	263	ASN	0	-0.043	-0.036	23.046	-0.012	-0.012	0.000	0.000	0.000
170	A	264	GLU	-1	-0.885	-0.940	25.952	0.219	0.219	0.000	0.000	0.000
171	A	265	SER	0	-0.049	-0.027	26.361	0.012	0.012	0.000	0.000	0.000
172	A	266	GLY	0	0.036	0.018	26.882	-0.014	-0.014	0.000	0.000	0.000
173	A	267	VAL	0	0.020	0.022	25.788	-0.019	-0.019	0.000	0.000	0.000
174	A	268	HIS	1	0.824	0.907	22.102	-0.241	-0.241	0.000	0.000	0.000
175	A	269	ALA	0	0.073	0.034	25.803	-0.009	-0.009	0.000	0.000	0.000
176	A	270	ARG	1	0.953	0.970	28.238	-0.084	-0.084	0.000	0.000	0.000
177	A	271	THR	0	-0.065	-0.025	23.293	-0.008	-0.008	0.000	0.000	0.000
178	A	272	TRP	0	0.076	0.018	17.731	-0.015	-0.015	0.000	0.000	0.000
179	A	273	GLU	-1	-0.925	-0.948	24.487	0.041	0.041	0.000	0.000	0.000
180	A	274	SER	0	-0.015	-0.013	27.290	-0.010	-0.010	0.000	0.000	0.000
181	A	275	PHE	0	0.028	0.038	18.339	-0.006	-0.006	0.000	0.000	0.000
182	A	276	THR	0	-0.001	-0.040	23.982	-0.014	-0.014	0.000	0.000	0.000
183	A	277	ALA	0	-0.046	-0.017	24.850	-0.009	-0.009	0.000	0.000	0.000
184	A	278	ASP	-1	-0.661	-0.833	25.410	-0.079	-0.079	0.000	0.000	0.000
185	A	279	LEU	0	-0.058	-0.018	20.697	-0.014	-0.014	0.000	0.000	0.000
186	A	280	ILE	0	-0.062	-0.050	24.243	-0.009	-0.009	0.000	0.000	0.000
187	A	281	ASP	-1	-0.708	-0.815	27.266	-0.055	-0.055	0.000	0.000	0.000
188	A	282	TYR	0	0.030	0.024	21.972	-0.013	-0.013	0.000	0.000	0.000
189	A	283	LEU	0	-0.068	-0.041	22.511	-0.014	-0.014	0.000	0.000	0.000
190	A	284	THR	0	-0.036	-0.038	26.357	-0.002	-0.002	0.000	0.000	0.000
191	A	285	ASP	-1	-0.909	-0.951	29.656	-0.094	-0.094	0.000	0.000	0.000
192	A	286	ASN	0	-0.088	-0.038	26.352	-0.014	-0.014	0.000	0.000	0.000
193	A	287	TYR	0	-0.028	-0.004	22.818	-0.020	-0.020	0.000	0.000	0.000
194	A	288	ASP	-1	-0.820	-0.902	28.496	-0.098	-0.098	0.000	0.000	0.000
195	A	289	ASP	-1	-0.865	-0.933	30.446	-0.072	-0.072	0.000	0.000	0.000
196	A	290	LEU	0	-0.034	-0.016	26.668	0.000	0.000	0.000	0.000	0.000
197	A	291	ILE	0	-0.026	-0.009	29.324	0.009	0.009	0.000	0.000	0.000
198	A	292	PHE	0	0.023	0.006	28.312	0.006	0.006	0.000	0.000	0.000
199	A	293	VAL	0	0.010	0.005	29.914	0.001	0.001	0.000	0.000	0.000
200	A	294	ALA	0	-0.020	-0.022	30.540	0.008	0.008	0.000	0.000	0.000
201	A	295	TRP	0	-0.005	-0.011	28.419	0.006	0.006	0.000	0.000	0.000
202	A	296	GLY	0	0.020	-0.013	32.547	0.011	0.011	0.000	0.000	0.000
203	A	297	ALA	0	0.037	0.004	35.082	-0.006	-0.006	0.000	0.000	0.000
204	A	298	HIS	0	-0.013	-0.008	28.760	-0.011	-0.011	0.000	0.000	0.000
205	A	299	ALA	0	0.045	0.019	30.573	-0.007	-0.007	0.000	0.000	0.000
206	A	300	HIS	0	0.085	0.088	31.788	-0.006	-0.006	0.000	0.000	0.000
207	A	301	LYS	1	0.956	0.980	33.238	-0.051	-0.051	0.000	0.000	0.000
208	A	302	LEU	0	-0.031	-0.015	28.348	-0.007	-0.007	0.000	0.000	0.000
209	A	303	CYS	0	0.003	0.000	31.716	-0.010	-0.010	0.000	0.000	0.000
210	A	304	GLN	0	-0.020	-0.007	33.280	-0.010	-0.010	0.000	0.000	0.000
211	A	305	ARG	1	0.753	0.842	30.898	0.025	0.025	0.000	0.000	0.000
212	A	306	VAL	0	-0.018	0.013	31.535	-0.008	-0.008	0.000	0.000	0.000
213	A	307	ASP	-1	-0.804	-0.915	34.451	-0.043	-0.043	0.000	0.000	0.000
214	A	308	PRO	0	-0.021	-0.018	36.694	-0.003	-0.003	0.000	0.000	0.000
215	A	309	LYS	1	0.873	0.934	38.596	0.044	0.044	0.000	0.000	0.000
216	A	310	LYS	1	0.835	0.926	33.486	0.092	0.092	0.000	0.000	0.000
217	A	311	HIS	0	-0.005	0.018	30.647	-0.002	-0.002	0.000	0.000	0.000
218	A	312	TYR	0	0.019	0.020	33.985	0.010	0.010	0.000	0.000	0.000
219	A	313	ILE	0	0.016	0.008	33.943	0.003	0.003	0.000	0.000	0.000
220	A	314	ILE	0	-0.051	-0.014	34.083	0.002	0.002	0.000	0.000	0.000
221	A	315	THR	0	-0.018	-0.009	35.016	0.005	0.005	0.000	0.000	0.000
222	A	316	SER	0	-0.032	-0.016	36.632	-0.003	-0.003	0.000	0.000	0.000
223	A	317	SER	0	-0.012	-0.002	36.994	0.002	0.002	0.000	0.000	0.000
224	A	318	HIS	0	0.087	0.039	29.856	-0.003	-0.003	0.000	0.000	0.000
225	A	319	PRO	0	0.048	0.037	31.178	-0.001	-0.001	0.000	0.000	0.000
226	A	320	SER	0	0.027	0.022	33.172	0.009	0.009	0.000	0.000	0.000
227	A	321	PRO	0	0.032	-0.024	34.002	-0.009	-0.009	0.000	0.000	0.000
228	A	322	TYR	0	0.017	0.019	36.866	-0.007	-0.007	0.000	0.000	0.000
229	A	323	SER	0	-0.023	-0.025	36.759	-0.005	-0.005	0.000	0.000	0.000
230	A	324	VAL	0	-0.054	0.013	36.867	-0.009	-0.009	0.000	0.000	0.000
231	A	325	SER	0	-0.009	-0.020	38.444	-0.005	-0.005	0.000	0.000	0.000
232	A	326	ASN	0	0.012	0.021	41.705	-0.007	-0.007	0.000	0.000	0.000
233	A	327	THR	0	-0.012	-0.012	41.904	0.002	0.002	0.000	0.000	0.000
234	A	328	MET	0	0.015	0.025	38.110	0.007	0.007	0.000	0.000	0.000
235	A	329	THR	0	-0.037	-0.014	42.128	-0.007	-0.007	0.000	0.000	0.000
236	A	330	SER	0	-0.057	-0.087	39.266	0.006	0.006	0.000	0.000	0.000
237	A	331	MET	0	-0.017	0.004	41.328	-0.004	-0.004	0.000	0.000	0.000
238	A	332	SER	0	0.001	0.015	41.200	-0.001	-0.001	0.000	0.000	0.000
239	A	333	TYR	0	0.008	-0.025	38.774	0.002	0.002	0.000	0.000	0.000
240	A	334	GLY	0	0.045	0.017	43.039	-0.002	-0.002	0.000	0.000	0.000
241	A	335	PRO	0	0.010	0.012	45.125	0.002	0.002	0.000	0.000	0.000
242	A	336	ASN	0	-0.013	-0.010	48.622	-0.001	-0.001	0.000	0.000	0.000
243	A	337	PRO	0	-0.017	0.008	45.784	0.001	0.001	0.000	0.000	0.000
244	A	338	LYS	1	0.982	0.980	46.547	-0.006	-0.006	0.000	0.000	0.000
245	A	339	LYS	1	0.949	0.972	45.271	-0.036	-0.036	0.000	0.000	0.000
246	A	340	VAL	0	0.016	0.018	44.561	-0.002	-0.002	0.000	0.000	0.000
247	A	341	THR	0	0.006	-0.002	44.482	0.005	0.005	0.000	0.000	0.000
248	A	342	TYR	0	0.009	0.001	41.004	-0.003	-0.003	0.000	0.000	0.000
249	A	343	PRO	0	0.060	0.023	41.405	0.005	0.005	0.000	0.000	0.000
250	A	344	SER	0	0.056	0.025	40.910	0.000	0.000	0.000	0.000	0.000
251	A	345	PHE	0	0.006	0.012	32.842	-0.003	-0.003	0.000	0.000	0.000
252	A	346	ASN	0	0.030	0.008	38.088	-0.007	-0.007	0.000	0.000	0.000
253	A	347	SER	0	-0.050	-0.017	39.573	-0.004	-0.004	0.000	0.000	0.000
254	A	348	VAL	0	0.013	0.009	38.313	-0.007	-0.007	0.000	0.000	0.000
255	A	349	ASP	-1	-0.742	-0.854	37.616	0.041	0.041	0.000	0.000	0.000
256	A	350	HIS	0	-0.042	-0.036	33.793	-0.012	-0.012	0.000	0.000	0.000
257	A	351	PHE	0	0.045	0.005	28.955	-0.005	-0.005	0.000	0.000	0.000
258	A	352	GLY	0	0.057	0.041	33.579	-0.009	-0.009	0.000	0.000	0.000
259	A	353	LYS	1	0.906	0.956	36.522	-0.026	-0.026	0.000	0.000	0.000
260	A	354	ILE	0	-0.007	-0.003	29.905	-0.008	-0.008	0.000	0.000	0.000
261	A	355	ASN	0	-0.004	0.001	32.301	-0.014	-0.014	0.000	0.000	0.000
262	A	356	GLU	-1	-0.912	-0.960	33.986	-0.023	-0.023	0.000	0.000	0.000
263	A	357	HIS	0	-0.033	-0.021	33.353	-0.001	-0.001	0.000	0.000	0.000
264	A	358	LEU	0	0.002	-0.013	28.971	-0.011	-0.011	0.000	0.000	0.000
265	A	359	LYS	1	0.966	0.990	32.978	0.025	0.025	0.000	0.000	0.000
266	A	360	SER	0	-0.079	-0.036	35.507	-0.005	-0.005	0.000	0.000	0.000
267	A	361	ARG	1	0.893	0.950	33.777	0.056	0.056	0.000	0.000	0.000
268	A	362	ASN	0	-0.038	-0.012	33.946	-0.006	-0.006	0.000	0.000	0.000
269	A	363	LYS	1	0.917	0.976	28.621	0.095	0.095	0.000	0.000	0.000
270	A	364	LYS	1	0.940	0.960	25.868	0.158	0.158	0.000	0.000	0.000
271	A	365	PRO	0	0.055	0.025	28.361	0.000	0.000	0.000	0.000	0.000
272	A	366	ILE	0	-0.020	-0.007	25.487	-0.013	-0.013	0.000	0.000	0.000
273	A	367	PHE	0	-0.030	-0.011	26.229	0.007	0.007	0.000	0.000	0.000
274	A	368	TRP	0	0.033	-0.010	26.431	0.013	0.013	0.000	0.000	0.000
275	A	369	ASP	-1	-0.874	-0.931	27.880	0.111	0.111	0.000	0.000	0.000
276	A	370	LEU	0	-0.031	-0.004	23.866	0.015	0.015	0.000	0.000	0.000

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