FMO DATABASE

FMODB ID: 2NRYR

Calculation Name: 1YM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YM5

Chain ID: A

ChEMBL ID:

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4185806.17696
FMO2-HF: Nuclear repulsion	4071340.732206
FMO2-HF: Total energy	-114465.444754
FMO2-MP2: Total energy	-114798.642595

3D Structure Molmil

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.
-3.017	-1.25	5.39	-2.177	-4.98	0.015

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 : -0.038 / q_NPA : -0.049

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	-0.046	-0.028	2.609	1.394	4.092	0.339	-1.054	-1.983	0.006
4	A	5	VAL	0	0.025	0.030	5.148	-0.009	0.033	-0.001	-0.005	-0.037	0.000
5	A	6	PRO	0	-0.068	-0.041	8.865	0.244	0.244	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.022	0.006	11.327	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.811	0.905	13.059	0.218	0.218	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.018	0.008	16.540	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.007	0.003	18.574	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.772	-0.898	22.073	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.058	-0.041	25.263	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.007	-0.015	27.892	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.031	0.014	28.993	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.906	-0.949	30.080	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.887	0.940	30.366	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.077	0.022	25.659	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.035	-0.013	23.057	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.055	-0.003	27.457	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.070	0.037	28.748	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.051	-0.041	27.136	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.021	0.011	22.032	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.017	0.016	20.991	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.010	0.017	16.151	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.010	-0.002	17.023	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.006	-0.005	11.757	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.008	-0.005	13.434	0.022	0.022	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.057	0.007	10.431	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.016	0.005	14.617	0.030	0.030	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-1.004	-1.006	13.772	-0.614	-0.614	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.067	-0.016	11.107	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.871	-0.940	14.587	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.786	-0.889	16.272	-0.224	-0.224	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.055	-0.024	18.258	0.030	0.030	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-1.027	-1.004	14.341	-0.361	-0.361	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.013	0.002	13.240	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.011	0.022	15.270	0.028	0.028	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.053	-0.015	16.959	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.939	-0.969	17.983	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.873	-0.935	12.086	-0.317	-0.317	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.039	-0.020	14.634	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.004	-0.006	16.362	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.001	0.002	14.861	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.015	-0.009	11.276	0.026	0.026	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.005	-0.007	14.398	0.027	0.027	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.104	-0.050	17.855	0.031	0.031	0.000	0.000	0.000	0.000
46	A	47	TRP	0	-0.030	-0.009	11.720	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.052	-0.038	14.790	0.029	0.029	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.040	-0.007	16.954	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	0.004	19.329	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.014	-0.014	21.989	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.827	-0.961	22.890	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.043	0.003	16.329	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.029	-0.033	18.797	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.012	0.014	13.890	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.001	0.007	17.348	0.030	0.030	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.047	0.012	16.222	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.922	0.948	18.042	0.439	0.439	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.027	0.005	21.982	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.101	-0.079	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.867	-0.952	27.646	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.941	0.960	29.772	0.113	0.113	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.872	0.949	30.791	0.099	0.099	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.042	-0.017	28.596	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.816	-0.909	27.007	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.028	-0.027	22.867	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.873	0.942	22.767	0.221	0.221	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.048	-0.022	21.231	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.758	0.876	20.414	0.195	0.195	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.031	0.007	21.060	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.019	0.011	20.245	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.015	0.033	22.284	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.029	0.001	21.332	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.921	0.952	22.392	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.026	0.015	24.913	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.778	-0.864	23.564	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.055	-0.028	24.963	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.010	-0.016	26.981	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.042	-0.017	28.908	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.050	0.026	27.816	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.042	0.021	29.047	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.861	0.925	25.432	0.042	0.042	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.040	0.018	24.173	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.060	0.054	24.717	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.006	0.010	26.761	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.011	-0.003	24.386	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.025	-0.022	21.989	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.026	0.025	22.880	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.952	0.979	24.316	0.077	0.077	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.025	0.004	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.044	0.022	20.481	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.007	0.013	21.805	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.802	-0.863	20.637	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.049	-0.037	15.083	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.087	-0.049	18.467	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.889	0.947	17.877	0.327	0.327	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.049	0.043	22.752	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.021	-0.025	26.001	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.001	-0.015	28.627	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.012	0.008	29.816	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.034	0.017	31.566	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.071	-0.040	33.493	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.002	0.002	27.375	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.019	-0.002	30.635	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.035	0.001	26.711	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.769	-0.865	26.987	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.014	0.005	26.548	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.956	0.995	26.035	0.119	0.119	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.006	0.008	29.731	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.001	0.011	31.635	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.011	-0.020	31.583	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.022	-0.015	31.031	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.028	-0.020	31.995	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.012	0.002	28.966	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.027	-0.009	33.209	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.005	-0.014	30.246	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.010	-0.014	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.883	-0.930	35.397	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.040	-0.023	31.766	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.049	-0.011	32.151	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.016	-0.001	28.493	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.020	-0.011	32.670	0.005	0.005	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.046	0.033	32.010	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.957	0.979	35.080	0.060	0.060	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.004	-0.014	36.400	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.045	-0.013	34.795	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.015	-0.015	37.929	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.009	-0.001	39.827	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.894	-0.930	42.607	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.033	-0.045	45.342	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.827	-0.894	48.093	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.044	-0.009	50.140	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.045	0.017	48.843	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.032	0.019	52.642	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.062	-0.004	54.839	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.928	-0.965	56.731	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.017	0.016	50.136	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.034	-0.004	52.143	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.034	0.023	53.329	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.917	-0.954	52.017	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.005	-0.036	46.393	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.837	-0.926	50.036	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.923	0.962	52.469	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.045	-0.020	47.399	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.025	-0.009	45.731	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.020	-0.002	48.670	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.042	-0.032	49.699	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.890	0.963	53.206	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.004	-0.010	49.860	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.031	-0.005	53.665	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.883	0.938	53.719	0.011	0.011	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.026	0.006	54.203	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.014	0.038	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.019	-0.002	49.030	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.005	0.007	43.935	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.079	-0.040	43.454	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	HIS	1	0.810	0.902	41.545	0.024	0.024	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.001	-0.017	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.009	0.002	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.051	-0.018	34.474	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.808	-0.893	37.042	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	162	TRP	0	0.021	-0.004	35.556	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.017	0.028	41.640	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.000	0.000	43.682	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.004	0.001	45.919	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.023	-0.005	47.706	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.027	0.008	49.016	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.898	-0.953	51.738	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.843	-0.947	51.738	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.004	-0.009	47.037	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.914	-0.943	47.280	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.020	-0.014	48.742	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.077	-0.020	44.912	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.015	-0.006	41.065	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.006	-0.013	44.510	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.031	0.040	45.900	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.004	0.011	45.114	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.034	0.034	43.539	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.006	0.002	44.959	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.059	0.004	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.030	0.018	42.716	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.031	-0.009	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.043	0.028	42.178	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.020	0.012	40.970	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.004	-0.005	42.378	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.006	-0.015	45.577	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.025	-0.016	42.178	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.951	0.973	40.381	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.058	-0.024	43.336	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.065	-0.054	46.416	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.957	-0.963	41.941	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.043	0.046	42.265	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.048	-0.031	35.794	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.008	-0.022	38.809	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.040	-0.007	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.024	0.009	38.642	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.019	-0.012	42.320	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.040	-0.010	43.693	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.040	0.022	45.993	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.041	0.001	47.759	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.953	0.957	43.539	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.893	0.935	49.826	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.945	-0.953	53.046	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.018	0.002	48.983	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.003	-0.006	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.015	0.000	45.206	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	1.010	0.990	49.183	0.018	0.018	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.008	-0.009	48.633	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.044	0.028	45.899	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.058	-0.028	44.950	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.846	-0.889	41.658	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	212	MET	0	-0.029	-0.024	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.760	0.870	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.074	0.040	36.698	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.037	-0.021	37.558	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.058	0.022	35.427	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.014	-0.014	36.183	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.018	0.033	37.213	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.057	-0.021	32.087	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.072	-0.050	32.349	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.027	0.025	30.940	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.044	-0.017	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.792	-0.929	35.438	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.883	-0.936	31.629	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.038	-0.008	30.612	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.005	-0.004	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.013	0.031	31.798	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.070	0.018	32.720	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.006	0.010	33.881	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.119	0.040	35.612	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.023	-0.022	36.986	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.005	0.007	37.347	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.003	0.015	39.974	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.043	0.015	41.887	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.003	-0.011	42.862	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.851	0.909	44.044	0.027	0.027	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.060	-0.051	45.868	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.013	-0.003	46.421	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.015	0.026	48.646	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.900	-0.941	50.432	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.038	-0.020	52.081	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.056	-0.041	52.268	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.857	0.953	54.093	0.020	0.020	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.034	0.024	50.035	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.883	-0.955	54.090	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.903	0.953	53.211	0.024	0.024	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.018	-0.004	47.204	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.066	-0.024	48.537	0.002	0.002	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.826	-0.860	44.501	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.050	-0.032	43.880	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.003	0.007	42.000	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.013	-0.018	39.778	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.013	-0.023	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.754	-0.890	36.501	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.106	0.065	35.475	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.016	0.010	36.058	0.004	0.004	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.800	0.894	38.446	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.058	-0.024	33.540	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.863	0.932	33.823	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.865	0.935	27.670	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.075	-0.049	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.040	0.032	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.043	-0.035	34.541	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.067	-0.027	34.843	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.022	-0.002	37.035	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.030	0.009	38.837	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.037	-0.057	40.959	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.031	-0.008	43.275	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.936	0.955	44.322	0.045	0.045	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.837	0.895	46.833	0.028	0.028	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.836	-0.912	45.211	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.014	-0.013	49.670	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.908	-0.951	50.257	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.046	-0.024	53.427	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.002	0.020	49.504	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.023	-0.009	47.050	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.057	-0.030	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.066	0.023	41.678	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.017	-0.001	38.490	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.011	0.011	34.567	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.001	-0.011	34.786	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.018	0.002	33.178	0.006	0.006	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.077	0.060	31.711	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	ALA	0	-0.018	-0.021	26.375	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.035	-0.009	25.931	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.013	-0.046	19.609	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.046	-0.006	21.284	0.009	0.009	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.031	-0.014	15.287	0.019	0.019	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.823	-0.911	16.250	-0.183	-0.183	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.029	0.017	12.383	0.068	0.068	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.893	0.948	7.246	0.706	0.706	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.024	0.021	7.726	0.306	0.306	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.925	0.959	1.887	-4.108	-5.243	5.054	-1.105	-2.813	0.009
293	A	294	VAL	0	-0.008	0.005	4.680	0.380	0.493	-0.001	-0.011	-0.101	0.000
294	A	295	HIS	0	0.043	0.029	5.186	-0.812	-0.763	-0.001	-0.002	-0.046	0.000

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