FMO DATABASE

FMODB ID: 6Y7MZ

Calculation Name: 1YM5-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: 1YM5

Chain ID: A

ChEMBL ID:
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UniProt ID: P38765

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4187500.852438
FMO2-HF: Nuclear repulsion	4073033.669869
FMO2-HF: Total energy	-114467.182569
FMO2-MP2: Total energy	-114800.412794

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:THR)

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

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.
-12.886	-8.017	3.943	-2.985	-5.827	0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.004

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	4	MET	0	-0.045	-0.029	2.686	1.613	5.033	0.275	-1.525	-2.171	0.008
4	A	5	VAL	0	0.029	0.032	5.282	-0.187	-0.144	-0.001	-0.004	-0.037	0.000
5	A	6	PRO	0	-0.061	-0.035	9.028	0.354	0.354	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.026	0.007	11.260	0.000	0.000	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.821	0.909	13.080	0.246	0.246	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.008	0.003	16.572	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.007	0.002	18.584	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.778	-0.900	22.086	0.063	0.063	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.054	-0.039	25.274	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.017	-0.011	27.882	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.020	0.008	28.979	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.893	-0.940	30.118	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.899	0.947	30.386	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.077	0.020	25.693	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.030	-0.011	23.009	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.062	-0.010	27.497	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.054	0.027	28.760	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.045	-0.032	26.982	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.029	0.014	21.936	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.011	0.020	20.910	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.001	0.014	16.047	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.006	-0.004	16.975	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.005	-0.004	11.700	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.006	-0.006	13.401	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.059	0.007	10.213	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.023	0.010	14.524	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.984	-0.986	14.045	-1.021	-1.021	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.034	-0.008	11.073	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.804	-0.891	14.544	-0.468	-0.468	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.793	-0.882	16.233	-0.403	-0.403	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.108	-0.071	18.233	0.078	0.078	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-1.007	-0.992	14.346	-0.945	-0.945	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.015	-0.002	12.953	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.033	-0.029	15.256	0.074	0.074	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.028	-0.016	16.975	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.884	-0.918	17.956	-0.173	-0.173	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.840	-0.926	12.025	-0.557	-0.557	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.034	-0.010	14.401	0.047	0.047	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.023	-0.021	16.143	0.035	0.035	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.003	0.005	14.686	0.051	0.051	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.009	-0.007	10.968	0.074	0.074	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.005	-0.007	14.207	0.056	0.056	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.108	-0.056	17.685	0.059	0.059	0.000	0.000	0.000	0.000
46	A	47	TRP	0	-0.027	-0.007	11.570	0.047	0.047	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.047	-0.034	14.827	0.052	0.052	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.044	-0.009	16.841	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	0.003	19.093	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.027	-0.016	21.888	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.768	-0.931	22.767	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.043	-0.001	16.186	0.032	0.032	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.025	-0.034	18.697	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.009	0.011	13.722	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.004	0.012	17.262	0.030	0.030	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.047	0.010	16.064	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.839	0.899	17.637	0.820	0.820	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.008	0.011	21.914	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.077	-0.084	25.431	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.813	-0.902	27.620	-0.215	-0.215	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.891	0.928	29.788	0.222	0.222	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.810	0.910	31.027	0.199	0.199	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.020	-0.006	28.527	0.027	0.027	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.804	-0.897	27.089	-0.252	-0.252	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.038	-0.042	22.773	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.854	0.938	22.884	0.396	0.396	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.054	-0.023	21.112	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.760	0.860	20.294	0.314	0.314	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.035	0.007	20.918	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.017	0.006	20.020	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.018	0.031	22.133	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.032	0.011	21.156	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.917	0.957	22.194	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.035	0.021	24.734	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.736	-0.820	23.057	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.038	-0.015	24.765	0.013	0.013	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.013	-0.020	26.808	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.037	-0.016	28.784	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.045	0.028	27.635	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.052	0.030	28.944	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.821	0.899	25.311	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.021	0.013	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.047	0.043	24.648	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.000	0.013	26.710	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.010	-0.004	24.356	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.021	-0.016	21.944	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.019	0.025	22.855	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.895	0.942	24.324	0.071	0.071	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.020	0.006	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.046	0.015	20.564	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.004	0.020	21.963	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.802	-0.871	20.653	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.044	-0.040	15.059	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.080	-0.045	18.667	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.889	0.946	18.095	0.487	0.487	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.045	0.033	22.937	0.035	0.035	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.002	-0.019	26.184	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.031	-0.026	28.767	0.014	0.014	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.013	0.015	29.906	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.039	0.018	31.741	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.021	-0.020	33.756	0.013	0.013	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.048	-0.011	27.456	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.024	-0.012	30.596	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.038	0.024	26.413	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.749	-0.848	26.910	-0.269	-0.269	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.028	-0.009	26.427	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.883	0.940	25.237	0.195	0.195	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.008	0.008	29.564	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.005	0.009	31.491	0.008	0.008	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.013	-0.019	31.457	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.016	-0.014	30.958	0.014	0.014	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.025	-0.012	31.920	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.023	-0.013	28.940	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.030	-0.013	33.168	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.012	-0.016	30.127	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.007	-0.012	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.878	-0.929	35.370	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.031	-0.019	31.781	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.057	-0.013	32.182	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.005	0.003	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.004	-0.008	32.665	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.034	0.022	32.474	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.880	0.940	35.021	0.087	0.087	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.005	-0.014	36.301	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.029	-0.010	34.577	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.023	-0.010	37.808	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.015	-0.006	39.705	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.900	-0.933	42.486	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.022	-0.036	45.212	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.834	-0.903	47.961	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.024	0.007	50.003	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.001	-0.008	49.226	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.001	-0.021	52.498	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.057	-0.002	54.697	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.867	-0.911	56.363	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.012	0.009	50.350	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.026	0.005	52.008	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.029	0.016	53.209	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.790	-0.883	51.775	0.023	0.023	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.010	-0.012	46.395	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.764	-0.852	49.926	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.814	0.895	52.369	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.031	-0.006	47.269	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.030	-0.016	45.479	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.012	0.005	48.577	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.044	-0.028	49.590	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.798	0.884	53.117	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.016	-0.016	49.511	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.034	-0.005	53.343	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.887	0.945	53.559	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.028	0.006	54.106	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.007	0.032	49.375	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.031	-0.003	48.914	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.002	0.006	43.883	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.073	-0.040	43.483	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.818	0.888	41.396	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.037	-0.033	37.742	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.026	0.016	35.375	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.049	-0.021	34.269	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.796	-0.867	36.893	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	162	TRP	0	0.031	0.000	35.533	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.017	0.021	41.510	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.002	0.006	43.622	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.001	-0.001	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.013	0.001	47.624	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.022	0.003	48.947	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.834	-0.906	51.674	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.822	-0.909	51.737	0.015	0.015	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.001	-0.013	47.080	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.904	-0.939	47.254	0.031	0.031	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.030	-0.038	48.717	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.083	-0.021	44.827	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.004	-0.001	41.188	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.006	-0.009	44.478	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.024	0.040	45.861	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.004	0.005	45.051	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.035	0.032	43.489	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.009	0.012	44.873	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.063	0.005	40.148	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.026	0.017	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.018	-0.015	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.054	0.034	41.902	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.028	0.015	40.821	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.003	0.001	42.234	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.040	-0.043	45.422	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.023	-0.028	42.095	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.826	0.904	40.483	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.073	-0.023	43.164	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.043	-0.044	46.220	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.877	-0.926	41.633	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.050	0.047	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.030	-0.024	35.641	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.010	-0.015	38.668	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.054	-0.015	40.697	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.019	0.010	38.527	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.021	-0.010	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.042	-0.010	43.627	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.039	0.022	45.932	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.021	0.011	47.725	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.870	0.911	43.791	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.817	0.881	49.816	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.937	-0.953	52.997	0.010	0.010	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.011	0.010	48.980	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.003	-0.009	49.828	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.008	0.005	45.194	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.937	0.965	49.199	0.011	0.011	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.015	-0.001	48.729	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.045	0.029	45.881	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.046	-0.025	44.960	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.815	-0.870	41.566	0.023	0.023	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.057	-0.026	38.100	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.741	0.825	39.476	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.068	0.042	36.617	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.047	-0.028	37.472	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.061	0.023	35.346	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.003	-0.008	36.052	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.013	0.031	37.074	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.050	-0.020	32.256	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.067	-0.053	32.401	0.006	0.006	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.023	0.023	30.760	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.036	-0.008	33.466	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.760	-0.881	35.375	0.044	0.044	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.846	-0.916	31.711	0.036	0.036	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.040	-0.016	30.606	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.025	-0.013	31.402	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.040	0.004	31.736	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.064	0.015	32.645	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.021	0.004	33.778	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.103	0.040	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.017	-0.014	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.009	0.006	37.110	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.000	0.012	39.887	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.040	0.012	41.796	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.004	-0.012	42.736	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.836	0.902	43.952	0.031	0.031	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.053	-0.058	45.773	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.016	0.001	46.602	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.041	0.041	48.568	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.817	-0.864	50.333	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.025	-0.005	51.988	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.050	-0.043	52.035	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.777	0.883	54.011	0.021	0.021	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.035	0.022	49.742	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.831	-0.918	54.027	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.845	0.908	53.390	0.027	0.027	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.022	0.000	47.107	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.062	-0.020	48.510	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.844	-0.885	44.077	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.048	-0.029	43.823	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.001	0.006	41.993	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.006	-0.014	39.494	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.013	-0.023	39.153	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.759	-0.896	36.409	0.015	0.015	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.124	0.069	35.455	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.014	0.013	36.045	0.009	0.009	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.804	0.894	38.443	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.058	-0.026	33.556	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.873	0.935	33.816	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.871	0.949	27.622	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.068	-0.050	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.032	0.026	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.052	-0.035	34.537	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.053	-0.014	34.724	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.014	-0.001	37.011	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.036	0.012	38.802	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.026	-0.033	40.912	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.045	-0.010	43.229	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.933	0.956	44.421	0.065	0.065	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.826	0.910	46.774	0.035	0.035	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.785	-0.874	45.144	-0.071	-0.071	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.002	-0.007	49.599	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.870	-0.912	50.463	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.072	-0.041	53.340	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.022	-0.009	49.291	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.027	-0.025	47.077	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.043	-0.044	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.067	0.025	41.646	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.002	0.003	38.497	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.010	0.012	34.441	0.007	0.007	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.007	-0.007	34.754	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.014	0.000	33.176	0.011	0.011	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.078	0.059	31.726	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	ALA	0	-0.003	-0.008	26.379	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.019	0.001	26.061	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	286	THR	0	0.003	-0.027	19.568	0.014	0.014	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.053	-0.012	21.322	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.035	-0.012	15.423	0.034	0.034	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.808	-0.901	16.159	-0.198	-0.198	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.017	0.011	12.251	0.104	0.104	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.891	0.943	7.265	1.079	1.079	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.019	0.023	7.699	0.456	0.456	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.916	0.955	2.193	-13.262	-11.982	3.670	-1.444	-3.506	0.013
293	A	294	VAL	0	-0.003	0.004	4.574	0.412	0.538	-0.001	-0.012	-0.113	0.000
294	A	295	HIS	0	0.039	0.028	5.208	-1.231	-1.231	0.000	0.000	0.000	0.000

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