FMO DATABASE

FMODB ID: ZVLJN

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	OptAll
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	-4184717.586352
FMO2-HF: Nuclear repulsion	4070249.621065
FMO2-HF: Total energy	-114467.965287
FMO2-MP2: Total energy	-114801.117027

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.
-29.657	-28.087	13.22	-6.163	-8.629	0.057

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 : 0.034 / q_NPA : 0.019

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	-0.030	-0.020	2.213	1.534	5.185	1.093	-1.946	-2.799	0.007
4	A	5	VAL	0	0.052	0.050	4.887	0.347	0.435	-0.001	-0.008	-0.079	0.000
5	A	6	PRO	0	-0.030	-0.026	8.716	0.334	0.334	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.013	-0.001	11.189	0.008	0.008	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.829	0.923	12.934	0.254	0.254	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.007	0.000	16.416	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.004	0.007	18.737	0.018	0.018	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.778	-0.903	22.276	0.066	0.066	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.031	-0.015	25.426	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.029	0.008	28.061	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.021	0.008	29.087	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.892	-0.942	30.078	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.905	0.953	29.781	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.075	0.015	25.569	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.025	-0.011	23.277	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.060	-0.008	27.807	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.072	0.033	29.187	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.022	-0.016	27.360	0.021	0.021	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.000	-0.005	22.451	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.026	0.008	20.861	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.007	0.016	16.049	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.017	-0.005	16.870	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.013	0.007	11.429	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.036	-0.012	13.143	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.064	0.008	9.847	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.009	0.010	14.349	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.970	-0.981	13.865	-1.088	-1.088	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.031	0.004	11.069	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.799	-0.881	14.538	-0.469	-0.469	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.822	-0.900	16.142	-0.431	-0.431	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.116	-0.078	18.383	0.071	0.071	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.969	-0.979	13.856	-1.031	-1.031	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.036	-0.005	12.716	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.017	-0.023	14.827	0.098	0.098	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.042	0.001	16.505	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.865	-0.917	18.066	-0.193	-0.193	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.868	-0.937	11.958	-0.614	-0.614	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.014	-0.005	13.973	0.038	0.038	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.031	-0.023	15.663	0.040	0.040	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.003	-0.003	14.448	0.056	0.056	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.021	-0.011	10.447	0.086	0.086	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.005	-0.011	13.783	0.064	0.064	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.095	-0.043	17.318	0.057	0.057	0.000	0.000	0.000	0.000
46	A	47	TRP	0	-0.029	-0.009	11.364	0.050	0.050	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.034	-0.039	14.699	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.053	-0.022	16.740	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.026	0.005	19.256	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.020	-0.011	21.892	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.782	-0.910	22.896	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.060	-0.019	16.244	0.041	0.041	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.024	-0.024	18.420	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.022	0.013	13.370	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.010	0.011	17.111	0.024	0.024	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.066	0.014	15.856	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.842	0.887	17.597	0.836	0.836	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.014	0.012	21.691	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.053	-0.075	25.374	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.815	-0.890	27.544	-0.219	-0.219	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.878	0.923	29.753	0.224	0.224	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.818	0.905	31.083	0.213	0.213	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.003	-0.011	28.201	0.028	0.028	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.839	-0.909	27.041	-0.258	-0.258	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.056	-0.048	22.597	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.854	0.938	22.568	0.411	0.411	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.053	-0.023	20.928	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.755	0.848	20.067	0.325	0.325	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.013	-0.007	20.714	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.023	0.007	19.506	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.049	0.037	21.734	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.023	0.012	20.969	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.864	0.937	22.045	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.022	0.010	24.464	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.725	-0.815	22.600	-0.219	-0.219	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.018	-0.004	24.270	0.019	0.019	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.018	-0.009	26.641	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.052	-0.009	28.502	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.048	0.030	27.318	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.034	0.022	28.556	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.801	0.887	25.540	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.027	0.007	23.657	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.023	0.036	24.499	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.020	0.015	26.415	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.023	0.002	24.315	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.017	-0.015	21.632	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.015	0.024	22.576	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.890	0.937	23.976	0.070	0.070	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.020	0.002	19.178	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.035	0.012	20.226	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.005	0.024	21.720	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.816	-0.880	20.596	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.029	-0.033	14.812	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.071	-0.052	18.783	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.897	0.952	18.109	0.494	0.494	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.033	0.029	23.042	0.039	0.039	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.003	-0.011	26.254	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.042	-0.029	28.899	0.014	0.014	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.004	0.014	29.855	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.045	0.024	31.849	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.045	-0.022	33.770	0.013	0.013	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.020	0.000	27.568	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.045	-0.025	30.654	0.019	0.019	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.057	0.034	26.240	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.754	-0.849	26.627	-0.278	-0.278	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.041	-0.012	26.220	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.869	0.928	24.487	0.211	0.211	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.017	0.000	28.981	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.017	0.018	31.165	0.009	0.009	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.027	-0.017	31.032	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.006	-0.009	30.844	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.022	-0.002	31.839	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.030	-0.025	29.044	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.029	-0.018	33.172	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.016	-0.014	30.027	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.005	-0.005	33.701	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.897	-0.950	35.577	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.021	-0.009	31.740	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.044	-0.002	31.941	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.007	0.003	28.354	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.002	-0.008	32.643	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.037	0.021	32.859	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.870	0.942	35.055	0.089	0.089	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.012	-0.012	36.224	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.022	-0.011	34.284	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.014	0.001	37.566	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.013	0.004	39.440	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.903	-0.940	42.281	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.026	-0.036	45.015	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.853	-0.907	47.810	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.035	-0.014	49.887	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.013	0.016	49.029	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.000	-0.027	52.011	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.036	-0.003	54.470	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.857	-0.906	56.072	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.013	0.013	50.538	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.024	0.002	51.775	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.027	0.008	53.210	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.827	-0.892	51.833	0.024	0.024	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.007	-0.021	46.203	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.763	-0.852	49.787	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.803	0.890	52.110	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.017	0.009	47.184	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.013	-0.013	45.340	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.016	0.006	48.339	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.044	-0.029	49.602	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.797	0.882	53.024	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.012	-0.010	49.307	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.025	-0.005	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.853	0.938	53.500	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.020	0.009	53.746	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.011	0.028	49.482	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.019	0.005	48.984	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.010	0.012	43.677	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.030	-0.030	43.442	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.798	0.878	41.286	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.028	-0.036	37.634	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.033	0.022	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.061	-0.031	33.881	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.781	-0.864	36.522	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	162	TRP	0	0.023	-0.005	35.527	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.032	0.028	41.152	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.039	-0.012	43.410	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.011	0.005	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.016	-0.002	47.547	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.010	-0.004	49.032	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.805	-0.889	51.724	0.008	0.008	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.786	-0.887	51.619	0.015	0.015	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.015	-0.008	47.088	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.865	-0.924	47.232	0.034	0.034	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.030	-0.035	48.922	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.086	-0.027	44.808	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.001	0.004	41.462	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.004	-0.013	44.881	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.007	0.029	46.117	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.023	-0.008	45.229	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.044	0.035	43.334	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.028	0.027	44.675	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.037	-0.008	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.023	0.025	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.020	-0.016	43.881	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.046	0.031	42.081	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.017	0.016	40.775	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.001	0.006	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.035	-0.053	45.217	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.033	-0.035	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.818	0.890	40.233	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.085	-0.036	42.949	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.025	-0.028	46.001	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.850	-0.902	41.354	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.045	0.046	41.993	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.029	-0.026	35.567	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.017	-0.015	38.305	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.043	-0.015	40.457	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.031	0.007	38.610	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.009	0.008	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.026	-0.014	43.638	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.046	0.023	45.904	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.005	0.015	47.816	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.857	0.909	43.645	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.760	0.840	49.835	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.923	-0.944	53.080	0.011	0.011	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.012	0.008	49.182	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.008	0.003	49.767	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.032	0.017	45.217	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.881	0.939	49.245	0.010	0.010	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.013	0.008	48.563	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.021	0.007	46.090	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.030	-0.021	44.919	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.829	-0.882	41.545	0.025	0.025	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.054	-0.024	38.215	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.762	0.826	39.548	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.036	0.031	36.826	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.022	-0.010	37.348	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.062	0.030	35.588	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.014	-0.012	36.055	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.009	0.021	36.923	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.034	-0.009	32.260	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.045	-0.037	31.991	0.007	0.007	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.002	0.006	30.783	0.010	0.010	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.003	-0.002	33.455	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.765	-0.867	35.472	0.046	0.046	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.833	-0.916	32.069	0.037	0.037	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.047	-0.020	30.226	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.031	-0.020	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.041	0.007	32.012	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.055	0.003	32.544	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.007	0.009	33.559	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.093	0.024	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.038	-0.025	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.006	0.008	37.088	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.013	0.014	39.848	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.035	0.011	41.868	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.021	0.003	42.892	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.809	0.883	43.929	0.032	0.032	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.021	-0.041	45.643	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.004	-0.005	46.807	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.042	0.025	48.673	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.813	-0.867	50.334	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.042	-0.011	52.026	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.028	-0.035	52.241	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.795	0.891	54.260	0.021	0.021	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.053	0.031	49.833	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.807	-0.900	53.929	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.841	0.912	53.640	0.027	0.027	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.012	0.003	47.333	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.030	-0.016	48.559	0.002	0.002	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.837	-0.893	43.595	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.036	-0.015	44.108	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.008	0.010	42.279	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.006	-0.012	39.739	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.016	-0.022	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.751	-0.882	36.478	0.015	0.015	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.094	0.044	35.573	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.016	0.013	36.388	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.799	0.885	38.696	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.050	-0.021	33.823	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.874	0.934	34.018	-0.094	-0.094	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.872	0.958	27.642	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.049	-0.048	33.801	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.046	0.044	33.908	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.073	-0.046	34.766	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.049	-0.011	34.891	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.005	0.005	37.204	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.021	0.000	38.801	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.001	-0.023	41.160	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.043	-0.015	43.369	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.876	0.928	44.154	0.067	0.067	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.829	0.916	46.699	0.037	0.037	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.760	-0.857	44.943	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.003	-0.007	49.431	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.821	-0.887	50.098	-0.060	-0.060	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.068	-0.041	52.947	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.056	-0.028	49.097	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.025	-0.028	47.451	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.054	-0.023	43.276	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.072	0.025	41.499	0.004	0.004	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.021	-0.022	38.829	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.006	0.003	34.745	0.007	0.007	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.012	-0.002	34.961	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.027	0.002	33.814	0.011	0.011	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.042	0.041	31.727	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.013	0.001	26.682	0.006	0.006	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.047	-0.014	26.038	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	286	THR	0	0.003	-0.031	19.544	0.016	0.016	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.055	-0.011	21.536	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.023	-0.009	15.299	0.045	0.045	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.828	-0.923	15.823	-0.232	-0.232	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.014	0.017	12.039	0.124	0.124	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.856	0.916	6.951	1.590	1.590	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.011	0.022	7.813	0.530	0.530	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.860	0.914	1.823	-30.510	-32.926	12.130	-4.193	-5.522	0.050
293	A	294	VAL	0	-0.015	0.002	4.075	0.318	0.488	-0.001	-0.013	-0.156	0.000
294	A	295	HIS	0	0.062	0.041	5.006	-1.568	-1.491	-0.001	-0.003	-0.073	0.000

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