FMO DATABASE

FMODB ID: 438GN

Calculation Name: 1MWK-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: 1MWK

Chain ID: A

ChEMBL ID:
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UniProt ID: P11904

Base Structure: X-ray

Registration Date: 2023-06-19

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4624061.419871
FMO2-HF: Nuclear repulsion	4498933.670751
FMO2-HF: Total energy	-125127.74912
FMO2-MP2: Total energy	-125494.838014

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:1:MET)

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

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.
-12.084	-3.128	10.223	-5.908	-13.269	-0.053

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.016

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	3	VAL	0	-0.027	-0.015	2.276	-3.494	-1.704	3.920	-1.849	-3.861	-0.023
4	A	4	PHE	0	-0.011	-0.002	4.400	0.177	0.341	0.000	-0.038	-0.126	0.000
5	A	5	ILE	0	-0.036	-0.048	7.704	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.799	-0.908	10.495	-0.289	-0.289	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.816	-0.927	14.151	-0.480	-0.480	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.135	0.085	15.687	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.045	-0.033	19.175	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.032	-0.021	21.494	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.079	-0.032	18.365	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.062	0.033	12.506	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.867	0.944	13.449	0.275	0.275	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.030	-0.011	7.683	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.056	0.021	7.839	0.240	0.240	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.006	-0.001	2.653	-2.126	-0.930	1.532	-0.616	-2.112	-0.001
17	A	17	GLN	0	0.002	0.004	2.456	0.290	1.029	0.260	-0.266	-0.732	0.001
18	A	18	GLU	-1	-0.818	-0.902	2.381	-1.776	0.324	1.845	-1.699	-2.245	-0.026
19	A	19	SER	0	-0.029	-0.032	4.948	-0.228	-0.171	-0.001	-0.002	-0.054	0.000
20	A	20	ASP	-1	-0.805	-0.883	6.995	0.529	0.529	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.018	-0.009	7.876	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.089	-0.058	8.634	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.004	0.015	6.864	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.797	0.891	6.847	-0.919	-0.919	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.008	-0.025	8.118	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.005	0.006	10.437	0.115	0.115	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	0.015	12.281	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.023	0.012	13.976	0.037	0.037	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.039	-0.020	15.942	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.049	0.019	18.141	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.025	-0.003	20.416	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.026	-0.003	17.446	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.896	0.976	23.249	0.134	0.134	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.927	0.946	25.541	0.152	0.152	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.896	-0.960	26.975	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.010	0.027	25.315	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.013	-0.001	25.775	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.024	0.003	27.510	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.025	-0.024	27.502	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.052	-0.017	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.010	-0.002	28.778	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.920	-0.949	29.215	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.972	0.988	26.894	0.075	0.075	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.969	0.973	20.205	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.026	-0.008	22.984	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.026	0.017	16.033	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.023	0.014	20.620	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.036	-0.024	15.549	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.002	0.007	20.411	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	0.000	17.967	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.034	20.794	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.031	-0.002	23.237	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.983	-0.969	25.976	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.017	0.004	24.461	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.037	-0.036	21.895	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.014	0.006	22.226	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.007	0.000	19.786	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.957	-0.998	21.696	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.037	0.004	23.682	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.060	0.023	24.824	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.012	0.003	26.569	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.015	0.007	25.719	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.921	-0.989	27.052	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.048	-0.028	29.398	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.001	0.008	24.366	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.008	0.007	26.699	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.020	-0.006	25.749	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.049	-0.020	22.715	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.018	0.000	25.911	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.087	0.029	25.154	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.000	0.001	24.732	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.023	0.010	18.556	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.017	0.015	19.167	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.075	-0.042	20.120	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.089	-0.060	22.121	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.735	-0.884	20.569	-0.295	-0.295	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	-0.003	19.753	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.025	0.005	16.355	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.041	0.020	15.076	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.017	-0.015	14.998	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	-0.004	15.718	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.016	0.012	10.563	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.019	0.000	11.047	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.019	0.031	11.553	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.000	-0.002	11.338	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.034	0.013	5.660	0.106	0.106	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	0.015	8.475	0.133	0.133	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.093	-0.041	10.869	0.095	0.095	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.038	-0.040	7.500	0.115	0.115	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.015	-0.006	9.239	0.111	0.111	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.047	-0.017	2.893	-1.165	-0.193	0.719	-0.293	-1.399	0.000
92	A	92	PRO	0	-0.031	-0.005	4.729	-0.327	-0.240	-0.001	-0.007	-0.078	0.000
93	A	93	VAL	0	0.021	0.014	5.785	-0.380	-0.380	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.013	-0.023	3.825	0.076	0.252	0.000	-0.021	-0.154	0.000
95	A	95	GLU	-1	-0.969	-0.981	5.643	-0.851	-0.851	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.028	-0.012	2.027	-2.246	-1.319	1.950	-0.902	-1.976	-0.004
97	A	97	ASP	-1	-0.789	-0.885	3.561	0.086	0.816	0.001	-0.184	-0.547	0.000
98	A	98	ILE	0	-0.013	-0.024	5.105	-0.840	-0.924	-0.001	-0.024	0.109	0.000
99	A	99	VAL	0	0.014	0.010	7.493	0.373	0.373	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.058	-0.001	10.301	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.019	-0.002	12.831	0.058	0.058	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.006	-0.009	16.395	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.055	0.024	20.034	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.109	0.051	23.026	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.032	-0.025	24.723	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.910	-0.938	24.020	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.005	-0.008	18.984	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.030	0.021	23.228	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.768	-0.871	26.766	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.926	0.931	30.254	0.113	0.113	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.054	-0.024	32.674	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.063	-0.036	30.023	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.027	0.030	28.559	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.002	-0.002	23.843	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.052	0.012	25.719	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.000	-0.019	23.746	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.939	-0.955	23.920	-0.176	-0.176	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.048	-0.027	23.983	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.043	0.017	19.102	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.883	-0.947	19.658	-0.333	-0.333	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.932	0.983	20.282	0.195	0.195	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.847	0.932	15.718	0.429	0.429	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.881	0.947	15.740	0.327	0.327	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.004	0.004	16.211	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.016	0.008	18.024	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.002	-0.015	13.113	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.876	0.934	13.683	0.515	0.515	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.757	0.900	16.105	0.343	0.343	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.982	0.991	16.040	0.227	0.227	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.037	0.014	14.206	0.048	0.048	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.027	-0.002	15.986	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.051	0.012	15.674	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	-0.023	18.475	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.022	-0.021	20.915	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.016	-0.006	17.279	0.024	0.024	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.920	-0.954	12.655	-0.365	-0.365	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.046	-0.030	12.245	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.078	0.040	4.470	-0.039	0.063	-0.001	-0.007	-0.094	0.000
139	A	139	THR	0	-0.064	-0.028	7.715	0.239	0.239	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.001	0.003	7.402	-0.384	-0.384	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.875	0.938	6.631	1.186	1.186	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.937	-0.966	7.559	-0.407	-0.407	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.039	-0.010	8.771	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.922	0.968	11.064	0.586	0.586	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.004	-0.017	13.038	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.027	0.001	12.520	0.042	0.042	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.020	-0.010	16.557	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.881	-0.967	18.522	-0.253	-0.253	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.029	-0.023	19.326	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.008	-0.004	20.631	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.025	0.018	15.848	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.010	0.015	17.920	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.007	0.002	19.411	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.013	-0.011	16.289	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.953	-0.981	17.990	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.026	0.018	20.257	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.000	-0.007	21.704	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.035	-0.017	18.070	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.977	-0.985	22.499	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.085	-0.026	25.667	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.944	-0.988	27.516	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.967	-0.974	26.178	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.029	-0.026	29.109	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.882	-0.930	30.442	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.029	-0.014	30.604	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.034	0.009	25.695	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.006	-0.004	29.079	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.004	-0.002	23.993	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.024	-0.018	28.071	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.805	-0.891	24.331	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.000	0.019	27.731	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.071	0.030	27.893	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.016	-0.024	28.341	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.076	-0.066	29.722	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.023	0.037	27.627	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.012	0.010	30.121	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.880	-0.930	25.654	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.026	-0.023	28.565	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.024	-0.018	26.293	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.022	-0.003	28.655	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.035	-0.034	23.895	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.019	0.013	27.343	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.074	0.028	26.052	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.881	0.933	23.152	0.037	0.037	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.035	-0.006	18.961	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.006	0.018	22.284	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.001	-0.008	24.943	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.043	-0.012	23.413	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.028	-0.010	27.494	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.945	30.423	0.085	0.085	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.038	0.021	26.385	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.050	-0.028	29.996	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.048	0.036	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.848	-0.927	31.071	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.014	-0.019	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.074	-0.033	32.611	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.016	-0.022	34.368	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.070	0.035	33.096	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.011	0.015	32.144	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.034	-0.018	34.122	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.009	0.029	35.790	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	-0.002	38.081	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.006	-0.009	36.114	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.069	-0.055	38.493	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.064	0.044	40.588	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.022	-0.005	41.261	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.895	0.937	36.053	0.066	0.066	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.890	-0.943	42.882	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.045	-0.008	45.852	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.059	-0.038	44.276	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.049	-0.017	47.227	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.024	-0.005	41.676	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.014	0.015	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.975	0.988	39.439	0.057	0.057	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.014	0.011	37.829	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	LYS	1	1.023	1.035	29.615	0.084	0.084	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.005	-0.006	35.265	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.026	-0.032	37.490	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.014	-0.024	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.079	0.054	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.008	0.011	35.834	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.007	-0.017	38.289	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.888	-0.944	33.248	-0.062	-0.062	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.896	-0.954	36.257	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.048	-0.031	37.990	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.029	0.002	37.136	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.017	0.003	33.512	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	HIS	1	0.851	0.925	37.531	0.030	0.030	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.987	0.994	38.021	0.044	0.044	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.921	0.955	40.592	0.034	0.034	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.866	-0.913	43.718	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.049	-0.006	45.451	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.034	0.022	47.837	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.015	0.010	39.527	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.015	-0.015	44.222	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.972	46.734	0.016	0.016	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.047	-0.022	46.388	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.808	0.912	39.287	0.029	0.029	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.061	-0.028	45.982	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.024	0.006	48.568	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.800	-0.915	51.928	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.844	-0.931	53.267	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.033	-0.025	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.923	0.970	50.740	0.030	0.030	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.012	0.007	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.003	-0.002	50.296	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.022	0.017	50.728	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.012	-0.019	45.598	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.016	-0.006	46.942	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.964	-0.982	47.670	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.015	0.021	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.036	0.009	41.528	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.007	-0.022	44.029	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.931	-0.967	45.997	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.014	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.023	-0.009	39.188	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.956	1.005	41.947	0.035	0.035	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.921	0.966	43.786	0.045	0.045	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.041	-0.008	36.253	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.893	-0.966	39.620	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.003	0.007	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.871	0.940	38.831	0.071	0.071	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.035	0.024	35.444	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.000	-0.002	37.854	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.045	-0.036	40.162	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.017	0.026	35.337	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.007	-0.002	34.461	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.040	-0.016	37.671	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.986	-0.980	38.169	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.055	-0.034	31.956	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.014	-0.029	37.011	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.014	0.016	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.033	-0.003	33.695	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.016	-0.076	33.273	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.016	0.055	30.922	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.009	0.005	31.778	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.019	0.024	23.974	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.049	-0.013	29.359	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.009	0.000	23.339	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.103	0.063	25.535	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.066	-0.048	26.498	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.018	-0.035	28.237	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.026	0.023	29.185	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.872	-0.968	31.230	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.111	-0.055	33.776	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.053	0.037	32.825	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.026	0.016	34.260	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.908	-0.959	35.698	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.002	-0.001	39.382	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.045	0.017	34.819	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.910	0.998	37.404	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.920	0.956	38.810	0.034	0.034	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.022	-0.012	40.560	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.037	-0.033	36.904	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.076	-0.023	40.161	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.008	0.039	34.801	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.896	0.939	37.580	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.832	-0.956	36.687	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.946	-0.961	34.223	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.886	0.942	33.109	0.031	0.031	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.007	-0.003	32.918	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.036	0.016	27.794	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.878	0.921	28.689	0.047	0.047	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.034	0.011	23.240	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.000	0.014	23.347	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.033	0.000	20.097	0.018	0.018	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.031	-0.022	18.784	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.027	-0.019	18.099	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.013	-0.003	13.493	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.764	-0.882	15.144	-0.150	-0.150	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.013	0.010	15.561	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.031	0.000	10.199	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.027	0.023	11.347	-0.085	-0.085	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.038	0.025	12.591	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.062	-0.035	11.250	0.012	0.012	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.017	-0.012	5.510	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.042	-0.027	9.734	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.044	-0.002	12.585	0.042	0.042	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.026	-0.018	10.652	0.056	0.056	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.057	-0.014	6.198	-0.290	-0.290	0.000	0.000	0.000	0.000

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