FMO DATABASE

FMODB ID: 434LN

Calculation Name: 4R3O-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: I

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-06-20

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2334626.489224
FMO2-HF: Nuclear repulsion	2249899.708976
FMO2-HF: Total energy	-84726.780248
FMO2-MP2: Total energy	-84968.321468

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(I:1:THR)

Summations of interaction energy for fragment #1(I:1: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.
-33.807	-29.727	32.402	-15.312	-21.166	-0.039

Interaction energy analysis for fragmet #1(I:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.003

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	I	3	ILE	0	-0.045	-0.020	2.464	-0.306	2.393	0.939	-1.386	-2.253	0.004
4	I	4	ALA	0	0.016	-0.001	4.695	-0.353	-0.339	-0.001	-0.005	-0.007	0.000
5	I	5	GLY	0	-0.019	-0.004	8.350	0.275	0.275	0.000	0.000	0.000	0.000
6	I	6	VAL	0	0.041	0.016	11.610	-0.077	-0.077	0.000	0.000	0.000	0.000
7	I	7	VAL	0	-0.017	-0.010	15.231	0.075	0.075	0.000	0.000	0.000	0.000
8	I	8	TYR	0	-0.041	-0.024	18.707	-0.020	-0.020	0.000	0.000	0.000	0.000
9	I	9	LYS	1	0.847	0.923	21.438	0.104	0.104	0.000	0.000	0.000	0.000
10	I	10	ASP	-1	-0.912	-0.958	24.187	-0.033	-0.033	0.000	0.000	0.000	0.000
11	I	11	GLY	0	-0.015	-0.031	21.664	0.030	0.030	0.000	0.000	0.000	0.000
12	I	12	ILE	0	-0.039	0.005	15.314	-0.029	-0.029	0.000	0.000	0.000	0.000
13	I	13	VAL	0	0.001	0.011	13.876	0.050	0.050	0.000	0.000	0.000	0.000
14	I	14	LEU	0	-0.012	-0.006	10.574	-0.073	-0.073	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.058	0.009	9.186	0.063	0.063	0.000	0.000	0.000	0.000
16	I	16	ALA	0	0.005	-0.006	4.623	-0.135	-0.096	-0.001	-0.003	-0.034	0.000
17	I	17	ASP	-1	-0.654	-0.804	2.390	-2.304	0.158	3.399	-2.921	-2.939	-0.035
18	I	18	THR	0	-0.025	-0.015	4.933	0.893	0.989	-0.001	-0.004	-0.092	0.000
19	I	19	ARG	1	0.849	0.962	4.464	0.744	0.893	-0.001	-0.009	-0.138	0.000
20	I	20	ALA	0	0.035	0.015	3.889	3.576	3.997	0.003	-0.083	-0.341	0.000
21	I	21	THR	0	-0.008	-0.011	4.820	-0.918	-0.918	0.000	0.000	0.000	0.000
22	I	22	GLU	-1	-0.907	-0.940	6.697	1.305	1.305	0.000	0.000	0.000	0.000
23	I	23	GLY	0	0.003	0.002	9.275	-0.258	-0.258	0.000	0.000	0.000	0.000
24	I	24	MET	0	-0.028	-0.024	9.009	-0.012	-0.012	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.009	0.007	10.667	-0.140	-0.140	0.000	0.000	0.000	0.000
26	I	26	VAL	0	-0.051	-0.028	8.190	0.214	0.214	0.000	0.000	0.000	0.000
27	I	27	ALA	0	0.010	0.015	9.075	-0.174	-0.174	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.809	-0.915	8.653	1.699	1.699	0.000	0.000	0.000	0.000
29	I	29	LYS	1	0.881	0.933	8.648	-0.307	-0.307	0.000	0.000	0.000	0.000
30	I	30	ASN	0	-0.040	-0.045	10.049	-0.181	-0.181	0.000	0.000	0.000	0.000
31	I	31	CYS	0	0.066	0.053	6.651	0.222	0.222	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.012	-0.013	7.681	-0.063	-0.063	0.000	0.000	0.000	0.000
33	I	33	LYS	1	0.801	0.870	1.863	-22.748	-26.814	13.782	-4.489	-5.227	0.046
34	I	34	ILE	0	-0.009	-0.006	6.204	-0.310	-0.310	0.000	0.000	0.000	0.000
35	I	35	HIS	1	0.876	0.937	6.794	-2.167	-2.167	0.000	0.000	0.000	0.000
36	I	36	PHE	0	0.052	0.031	11.445	-0.131	-0.131	0.000	0.000	0.000	0.000
37	I	37	ILE	0	-0.049	-0.013	13.907	0.037	0.037	0.000	0.000	0.000	0.000
38	I	38	SER	0	0.016	-0.005	16.669	-0.019	-0.019	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.023	0.011	19.271	0.007	0.007	0.000	0.000	0.000	0.000
40	I	40	ASN	0	-0.014	-0.008	21.230	0.017	0.017	0.000	0.000	0.000	0.000
41	I	41	ILE	0	-0.037	-0.021	16.342	-0.037	-0.037	0.000	0.000	0.000	0.000
42	I	42	TYR	0	0.081	0.034	13.174	0.069	0.069	0.000	0.000	0.000	0.000
43	I	43	CYS	0	-0.031	-0.016	10.924	-0.102	-0.102	0.000	0.000	0.000	0.000
44	I	44	CYS	0	-0.005	0.028	6.145	0.268	0.268	0.000	0.000	0.000	0.000
45	I	45	GLY	0	0.019	0.003	5.352	-0.440	-0.396	-0.001	-0.011	-0.033	0.000
46	I	46	ALA	0	-0.006	-0.005	2.399	0.148	1.020	1.628	-0.832	-1.668	-0.003
47	I	47	GLY	0	0.011	0.007	3.286	-0.806	-1.008	0.036	0.374	-0.208	0.000
48	I	48	THR	0	-0.007	-0.013	5.966	1.166	1.166	0.000	0.000	0.000	0.000
49	I	49	ALA	0	0.039	0.020	6.712	-0.209	-0.209	0.000	0.000	0.000	0.000
50	I	50	ALA	0	0.085	0.037	7.781	-0.303	-0.303	0.000	0.000	0.000	0.000
51	I	51	ASP	-1	-0.782	-0.891	10.655	0.835	0.835	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.097	-0.036	6.180	-0.075	-0.075	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.857	-0.933	9.405	1.833	1.833	0.000	0.000	0.000	0.000
54	I	54	MET	0	-0.032	-0.011	11.317	-0.195	-0.195	0.000	0.000	0.000	0.000
55	I	55	THR	0	-0.025	-0.028	12.462	-0.178	-0.178	0.000	0.000	0.000	0.000
56	I	56	THR	0	0.006	-0.010	11.043	-0.143	-0.143	0.000	0.000	0.000	0.000
57	I	57	GLN	0	-0.018	-0.018	13.507	-0.142	-0.142	0.000	0.000	0.000	0.000
58	I	58	LEU	0	-0.004	0.008	16.196	-0.089	-0.089	0.000	0.000	0.000	0.000
59	I	59	ILE	0	-0.030	-0.034	16.562	-0.075	-0.075	0.000	0.000	0.000	0.000
60	I	60	SER	0	-0.024	-0.014	17.005	-0.053	-0.053	0.000	0.000	0.000	0.000
61	I	61	SER	0	0.023	0.019	18.831	-0.053	-0.053	0.000	0.000	0.000	0.000
62	I	62	ASN	0	0.011	-0.011	21.491	-0.052	-0.052	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.026	-0.022	19.412	-0.044	-0.044	0.000	0.000	0.000	0.000
64	I	64	GLU	-1	-0.935	-0.941	23.031	0.300	0.300	0.000	0.000	0.000	0.000
65	I	65	LEU	0	0.039	0.010	24.747	-0.028	-0.028	0.000	0.000	0.000	0.000
66	I	66	HIS	0	-0.023	-0.003	25.880	-0.019	-0.019	0.000	0.000	0.000	0.000
67	I	67	SER	0	-0.044	-0.033	25.736	-0.019	-0.019	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.005	0.012	28.061	-0.019	-0.019	0.000	0.000	0.000	0.000
69	I	69	SER	0	-0.039	-0.003	30.410	-0.014	-0.014	0.000	0.000	0.000	0.000
70	I	70	THR	0	-0.103	-0.074	29.989	-0.015	-0.015	0.000	0.000	0.000	0.000
71	I	71	GLY	0	0.023	0.015	31.941	-0.014	-0.014	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.841	0.926	30.802	-0.106	-0.106	0.000	0.000	0.000	0.000
73	I	73	LEU	0	0.029	0.014	25.240	0.014	0.014	0.000	0.000	0.000	0.000
74	I	74	PRO	0	0.005	0.000	22.820	-0.016	-0.016	0.000	0.000	0.000	0.000
75	I	75	ARG	1	0.962	0.988	24.227	-0.085	-0.085	0.000	0.000	0.000	0.000
76	I	76	VAL	0	0.055	0.015	18.213	0.023	0.023	0.000	0.000	0.000	0.000
77	I	77	VAL	0	-0.042	-0.025	20.046	0.012	0.012	0.000	0.000	0.000	0.000
78	I	78	THR	0	0.006	0.003	22.139	-0.005	-0.005	0.000	0.000	0.000	0.000
79	I	79	ALA	0	0.082	0.051	17.536	0.013	0.013	0.000	0.000	0.000	0.000
80	I	80	ASN	0	0.022	0.004	17.139	0.034	0.034	0.000	0.000	0.000	0.000
81	I	81	ARG	1	0.876	0.936	18.612	-0.081	-0.081	0.000	0.000	0.000	0.000
82	I	82	MET	0	-0.004	0.000	20.046	0.009	0.009	0.000	0.000	0.000	0.000
83	I	83	LEU	0	0.048	0.025	13.884	0.014	0.014	0.000	0.000	0.000	0.000
84	I	84	LYS	1	0.887	0.947	17.206	-0.024	-0.024	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.015	-0.006	18.346	-0.032	-0.032	0.000	0.000	0.000	0.000
86	I	86	MET	0	-0.006	0.009	16.749	-0.014	-0.014	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.004	-0.012	13.293	0.003	0.003	0.000	0.000	0.000	0.000
88	I	88	PHE	0	0.015	0.016	17.472	-0.012	-0.012	0.000	0.000	0.000	0.000
89	I	89	ARG	1	0.875	0.949	20.351	-0.268	-0.268	0.000	0.000	0.000	0.000
90	I	90	TYR	0	-0.013	-0.015	18.656	-0.009	-0.009	0.000	0.000	0.000	0.000
91	I	91	GLN	0	-0.010	0.001	19.787	0.008	0.008	0.000	0.000	0.000	0.000
92	I	92	GLY	0	0.032	0.016	15.981	-0.029	-0.029	0.000	0.000	0.000	0.000
93	I	93	TYR	0	-0.079	-0.037	15.374	0.036	0.036	0.000	0.000	0.000	0.000
94	I	94	ILE	0	-0.014	0.012	13.262	0.063	0.063	0.000	0.000	0.000	0.000
95	I	95	GLY	0	0.041	0.031	11.070	-0.080	-0.080	0.000	0.000	0.000	0.000
96	I	96	ALA	0	-0.026	-0.028	8.794	0.354	0.354	0.000	0.000	0.000	0.000
97	I	97	ALA	0	-0.007	-0.001	6.479	-0.318	-0.318	0.000	0.000	0.000	0.000
98	I	98	LEU	0	-0.015	-0.021	6.690	0.336	0.336	0.000	0.000	0.000	0.000
99	I	99	VAL	0	0.015	0.015	7.226	-0.250	-0.250	0.000	0.000	0.000	0.000
100	I	100	LEU	0	-0.018	-0.002	9.524	0.147	0.147	0.000	0.000	0.000	0.000
101	I	101	GLY	0	0.049	0.014	12.939	-0.099	-0.099	0.000	0.000	0.000	0.000
102	I	102	GLY	0	0.019	0.004	15.184	0.069	0.069	0.000	0.000	0.000	0.000
103	I	103	VAL	0	-0.014	0.002	18.614	-0.044	-0.044	0.000	0.000	0.000	0.000
104	I	104	ASP	-1	-0.832	-0.900	22.241	0.124	0.124	0.000	0.000	0.000	0.000
105	I	105	VAL	0	-0.010	-0.025	25.166	-0.008	-0.008	0.000	0.000	0.000	0.000
106	I	106	THR	0	-0.038	-0.026	26.430	-0.008	-0.008	0.000	0.000	0.000	0.000
107	I	107	GLY	0	0.044	0.035	25.741	-0.016	-0.016	0.000	0.000	0.000	0.000
108	I	108	PRO	0	0.039	0.036	20.819	0.026	0.026	0.000	0.000	0.000	0.000
109	I	109	HIS	0	-0.004	-0.003	19.836	-0.034	-0.034	0.000	0.000	0.000	0.000
110	I	110	LEU	0	0.030	0.020	12.637	0.048	0.048	0.000	0.000	0.000	0.000
111	I	111	TYR	0	-0.023	-0.026	14.942	-0.040	-0.040	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.059	0.045	11.350	0.009	0.009	0.000	0.000	0.000	0.000
113	I	113	ILE	0	-0.057	-0.045	11.241	-0.002	-0.002	0.000	0.000	0.000	0.000
114	I	114	TYR	0	0.047	0.025	10.978	0.043	0.043	0.000	0.000	0.000	0.000
115	I	115	PRO	0	0.027	0.016	10.710	0.019	0.019	0.000	0.000	0.000	0.000
116	I	116	HIS	0	0.030	0.012	13.168	0.042	0.042	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.007	0.006	15.869	0.000	0.000	0.000	0.000	0.000	0.000
118	I	118	SER	0	-0.025	-0.008	16.681	0.007	0.007	0.000	0.000	0.000	0.000
119	I	119	THR	0	-0.016	-0.021	15.640	0.031	0.031	0.000	0.000	0.000	0.000
120	I	120	ASP	-1	-0.870	-0.925	15.558	-0.263	-0.263	0.000	0.000	0.000	0.000
121	I	121	LYS	1	0.819	0.904	16.159	0.052	0.052	0.000	0.000	0.000	0.000
122	I	122	LEU	0	0.023	0.013	15.479	-0.007	-0.007	0.000	0.000	0.000	0.000
123	I	123	PRO	0	0.003	0.008	16.948	0.022	0.022	0.000	0.000	0.000	0.000
124	I	124	TYR	0	-0.024	-0.050	14.623	0.038	0.038	0.000	0.000	0.000	0.000
125	I	125	VAL	0	-0.016	0.005	10.387	-0.014	-0.014	0.000	0.000	0.000	0.000
126	I	126	THR	0	0.010	-0.020	8.035	0.029	0.029	0.000	0.000	0.000	0.000
127	I	127	MET	0	-0.015	0.002	5.281	0.246	0.246	0.000	0.000	0.000	0.000
128	I	128	GLY	0	0.019	0.001	3.246	-0.922	-0.574	0.030	-0.143	-0.235	0.000
129	I	129	SER	0	-0.037	-0.035	2.025	-3.617	-4.106	5.293	-2.222	-2.582	-0.021
130	I	130	GLY	0	0.037	0.025	3.495	1.856	2.147	0.000	-0.072	-0.218	0.000
131	I	131	SER	0	-0.063	-0.040	5.274	1.386	1.452	-0.001	-0.002	-0.062	0.000
132	I	132	LEU	0	0.047	0.018	7.746	0.600	0.600	0.000	0.000	0.000	0.000
133	I	133	ALA	0	0.031	0.025	9.307	0.318	0.318	0.000	0.000	0.000	0.000
134	I	134	ALA	0	0.003	-0.001	8.966	0.359	0.359	0.000	0.000	0.000	0.000
135	I	135	MET	0	0.001	-0.002	10.893	0.316	0.316	0.000	0.000	0.000	0.000
136	I	136	ALA	0	0.002	0.011	12.871	0.188	0.188	0.000	0.000	0.000	0.000
137	I	137	VAL	0	0.003	-0.004	13.985	0.133	0.133	0.000	0.000	0.000	0.000
138	I	138	PHE	0	-0.054	-0.041	11.832	0.102	0.102	0.000	0.000	0.000	0.000
139	I	139	GLU	-1	-0.862	-0.923	16.106	-0.488	-0.488	0.000	0.000	0.000	0.000
140	I	140	ASP	-1	-0.989	-0.971	18.534	-0.499	-0.499	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.834	0.907	19.126	0.658	0.658	0.000	0.000	0.000	0.000
142	I	142	PHE	0	0.022	0.011	18.284	0.043	0.043	0.000	0.000	0.000	0.000
143	I	143	ARG	1	0.811	0.890	20.363	0.236	0.236	0.000	0.000	0.000	0.000
144	I	144	PRO	0	0.010	0.005	22.603	-0.001	-0.001	0.000	0.000	0.000	0.000
145	I	145	ASP	-1	-0.927	-0.973	24.260	-0.136	-0.136	0.000	0.000	0.000	0.000
146	I	146	MET	0	-0.056	0.003	18.900	-0.003	-0.003	0.000	0.000	0.000	0.000
147	I	147	GLU	-1	-0.769	-0.883	24.109	-0.074	-0.074	0.000	0.000	0.000	0.000
148	I	148	GLU	-1	-0.777	-0.882	21.039	-0.033	-0.033	0.000	0.000	0.000	0.000
149	I	149	GLU	-1	-0.824	-0.910	20.618	-0.098	-0.098	0.000	0.000	0.000	0.000
150	I	150	GLU	-1	-0.802	-0.883	20.837	-0.251	-0.251	0.000	0.000	0.000	0.000
151	I	151	ALA	0	0.047	0.017	18.489	-0.048	-0.048	0.000	0.000	0.000	0.000
152	I	152	LYS	1	0.792	0.874	16.330	-0.002	-0.002	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.044	0.004	15.916	-0.029	-0.029	0.000	0.000	0.000	0.000
154	I	154	LEU	0	0.036	0.026	16.027	-0.072	-0.072	0.000	0.000	0.000	0.000
155	I	155	VAL	0	0.010	0.003	11.295	-0.135	-0.135	0.000	0.000	0.000	0.000
156	I	156	SER	0	-0.052	-0.048	11.844	-0.171	-0.171	0.000	0.000	0.000	0.000
157	I	157	GLU	-1	-0.824	-0.901	12.431	-0.726	-0.726	0.000	0.000	0.000	0.000
158	I	158	ALA	0	0.000	0.014	11.432	-0.176	-0.176	0.000	0.000	0.000	0.000
159	I	159	ILE	0	-0.056	-0.040	6.661	-0.433	-0.433	0.000	0.000	0.000	0.000
160	I	160	ALA	0	0.003	0.005	8.099	-0.451	-0.451	0.000	0.000	0.000	0.000
161	I	161	ALA	0	-0.003	0.007	10.215	-0.146	-0.146	0.000	0.000	0.000	0.000
162	I	162	GLY	0	0.043	0.018	6.896	-0.061	-0.061	0.000	0.000	0.000	0.000
163	I	163	ILE	0	-0.077	-0.047	6.086	-0.585	-0.585	0.000	0.000	0.000	0.000
164	I	164	PHE	0	-0.061	-0.037	7.085	0.123	0.123	0.000	0.000	0.000	0.000
165	I	165	ASN	0	-0.080	-0.034	8.935	0.431	0.431	0.000	0.000	0.000	0.000
166	I	166	ASP	-1	-0.745	-0.819	3.313	-12.126	-11.063	0.066	-0.638	-0.491	-0.004
167	I	167	LEU	0	-0.009	-0.004	5.776	-0.036	-0.036	0.000	0.000	0.000	0.000
168	I	168	GLY	0	-0.021	-0.012	3.167	1.140	1.567	0.080	-0.173	-0.334	0.000
169	I	169	SER	0	-0.050	-0.016	2.276	-2.048	-2.097	7.074	-2.937	-4.087	-0.026
170	I	170	GLY	0	-0.002	-0.019	3.022	1.996	1.891	0.078	0.244	-0.217	0.000
171	I	171	SER	0	-0.104	-0.049	6.592	0.324	0.324	0.000	0.000	0.000	0.000
172	I	172	ASN	0	0.033	0.014	9.371	-0.400	-0.400	0.000	0.000	0.000	0.000
173	I	173	ILE	0	0.050	0.033	8.324	-0.050	-0.050	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.778	-0.864	8.581	1.095	1.095	0.000	0.000	0.000	0.000
175	I	175	LEU	0	-0.004	-0.008	9.792	-0.134	-0.134	0.000	0.000	0.000	0.000
176	I	176	CYS	0	-0.062	-0.010	12.397	0.084	0.084	0.000	0.000	0.000	0.000
177	I	177	VAL	0	0.016	0.020	14.186	-0.061	-0.061	0.000	0.000	0.000	0.000
178	I	178	ILE	0	0.001	0.005	15.741	0.038	0.038	0.000	0.000	0.000	0.000
179	I	179	SER	0	0.025	0.012	19.468	-0.036	-0.036	0.000	0.000	0.000	0.000
180	I	180	LYS	1	0.877	0.906	23.032	0.036	0.036	0.000	0.000	0.000	0.000
181	I	181	ASN	0	-0.076	-0.032	26.106	0.005	0.005	0.000	0.000	0.000	0.000
182	I	182	LYS	1	0.836	0.904	22.895	-0.031	-0.031	0.000	0.000	0.000	0.000
183	I	183	LEU	0	-0.018	-0.004	17.897	0.000	0.000	0.000	0.000	0.000	0.000
184	I	184	ASP	-1	-0.826	-0.902	19.440	0.109	0.109	0.000	0.000	0.000	0.000
185	I	185	PHE	0	0.007	-0.005	12.687	-0.009	-0.009	0.000	0.000	0.000	0.000
186	I	186	LEU	0	-0.024	-0.010	15.592	0.033	0.033	0.000	0.000	0.000	0.000
187	I	187	ARG	1	0.819	0.934	9.350	-1.212	-1.212	0.000	0.000	0.000	0.000
188	I	188	PRO	0	-0.057	-0.046	12.643	0.010	0.010	0.000	0.000	0.000	0.000
189	I	189	TYR	0	0.029	-0.015	13.019	-0.040	-0.040	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.004	-0.021	13.900	-0.022	-0.022	0.000	0.000	0.000	0.000
191	I	191	VAL	0	-0.026	0.005	13.222	-0.072	-0.072	0.000	0.000	0.000	0.000
192	I	192	PRO	0	-0.005	0.019	12.191	0.051	0.051	0.000	0.000	0.000	0.000
193	I	193	ASN	0	-0.020	-0.014	10.885	-0.044	-0.044	0.000	0.000	0.000	0.000
194	I	194	LYS	1	0.945	0.953	14.372	0.162	0.162	0.000	0.000	0.000	0.000
195	I	195	LYS	1	0.889	0.959	16.990	-0.097	-0.097	0.000	0.000	0.000	0.000
196	I	196	GLY	0	0.070	0.040	18.236	0.004	0.004	0.000	0.000	0.000	0.000
197	I	197	THR	0	0.033	0.005	21.455	0.030	0.030	0.000	0.000	0.000	0.000
198	I	198	ARG	1	0.901	0.940	24.612	-0.133	-0.133	0.000	0.000	0.000	0.000
199	I	199	LEU	0	0.080	0.047	26.208	0.002	0.002	0.000	0.000	0.000	0.000
200	I	200	GLY	0	0.031	0.028	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
201	I	201	ARG	1	0.916	0.944	29.732	-0.043	-0.043	0.000	0.000	0.000	0.000
202	I	202	TYR	0	0.013	0.001	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
203	I	203	ARG	1	0.927	0.971	31.344	-0.098	-0.098	0.000	0.000	0.000	0.000
204	I	204	CYS	0	0.013	0.021	32.828	-0.009	-0.009	0.000	0.000	0.000	0.000
205	I	205	GLU	-1	-0.868	-0.944	34.931	0.102	0.102	0.000	0.000	0.000	0.000
206	I	206	LYS	1	0.986	0.974	38.219	-0.111	-0.111	0.000	0.000	0.000	0.000
207	I	207	GLY	0	0.019	0.007	39.604	-0.007	-0.007	0.000	0.000	0.000	0.000
208	I	208	THR	0	-0.022	-0.003	36.640	-0.005	-0.005	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.059	-0.020	35.330	0.002	0.002	0.000	0.000	0.000	0.000
210	I	210	ALA	0	0.012	0.009	37.940	0.000	0.000	0.000	0.000	0.000	0.000
211	I	211	VAL	0	0.011	-0.001	38.853	0.007	0.007	0.000	0.000	0.000	0.000
212	I	212	LEU	0	0.004	0.007	40.553	-0.006	-0.006	0.000	0.000	0.000	0.000
213	I	213	THR	0	-0.042	-0.036	41.305	-0.004	-0.004	0.000	0.000	0.000	0.000
214	I	214	GLU	-1	-0.867	-0.917	40.685	0.153	0.153	0.000	0.000	0.000	0.000
215	I	215	LYS	1	0.844	0.903	41.431	-0.144	-0.144	0.000	0.000	0.000	0.000
216	I	216	ILE	0	0.032	0.028	41.002	0.008	0.008	0.000	0.000	0.000	0.000
217	I	217	THR	0	-0.007	-0.015	40.264	-0.010	-0.010	0.000	0.000	0.000	0.000
218	I	218	PRO	0	-0.004	0.004	41.011	0.008	0.008	0.000	0.000	0.000	0.000
219	I	219	LEU	0	-0.016	-0.009	37.222	0.003	0.003	0.000	0.000	0.000	0.000
220	I	220	GLU	-1	-0.941	-0.953	40.531	0.134	0.134	0.000	0.000	0.000	0.000

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