FMO DATABASE

FMODB ID: 98312

Calculation Name: 3E20-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: C

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-09-24

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3289304.308516
FMO2-HF: Nuclear repulsion	3182584.815055
FMO2-HF: Total energy	-106719.493461
FMO2-MP2: Total energy	-107023.654392

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(C:4:THR)

Summations of interaction energy for fragment #1(C:4: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.
-5.259	-2.013	0.47	-1.279	-2.435	0.004

Interaction energy analysis for fragmet #1(C:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.028

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	C	6	GLU	-1	-0.713	-0.818	3.882	-0.537	1.019	-0.001	-0.623	-0.931	0.001
4	C	7	LYS	1	0.947	0.982	2.979	-4.638	-3.329	0.470	-0.500	-1.278	0.003
5	C	8	ALA	0	0.001	-0.003	4.028	-0.957	-0.576	0.001	-0.156	-0.226	0.000
6	C	9	ILE	0	0.060	0.037	5.408	0.005	0.005	0.000	0.000	0.000	0.000
7	C	10	GLU	-1	-0.810	-0.897	7.973	0.791	0.791	0.000	0.000	0.000	0.000
8	C	11	ILE	0	-0.079	-0.038	5.269	-0.157	-0.157	0.000	0.000	0.000	0.000
9	C	12	TRP	0	-0.011	-0.005	9.082	-0.162	-0.162	0.000	0.000	0.000	0.000
10	C	13	LYS	1	0.861	0.919	11.333	-0.681	-0.681	0.000	0.000	0.000	0.000
11	C	14	ILE	0	-0.002	-0.003	12.083	-0.059	-0.059	0.000	0.000	0.000	0.000
12	C	15	ARG	1	0.831	0.888	12.952	-0.019	-0.019	0.000	0.000	0.000	0.000
13	C	16	ARG	1	0.877	0.937	14.638	-0.109	-0.109	0.000	0.000	0.000	0.000
14	C	17	LEU	0	0.021	0.026	16.939	-0.024	-0.024	0.000	0.000	0.000	0.000
15	C	18	VAL	0	0.010	-0.012	16.716	-0.027	-0.027	0.000	0.000	0.000	0.000
16	C	19	LYS	1	0.862	0.930	18.865	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	20	GLN	0	-0.015	-0.004	20.696	-0.017	-0.017	0.000	0.000	0.000	0.000
18	C	21	LEU	0	-0.013	-0.003	21.106	-0.008	-0.008	0.000	0.000	0.000	0.000
19	C	22	ILE	0	0.003	-0.003	22.122	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	23	ASN	0	-0.085	-0.037	24.552	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	24	CYS	0	-0.101	-0.021	27.257	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	25	HIS	0	0.003	-0.009	29.600	0.000	0.000	0.000	0.000	0.000	0.000
23	C	26	GLY	0	0.076	0.027	32.538	0.001	0.001	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.032	-0.008	35.346	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	28	GLY	0	-0.005	-0.020	37.735	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	29	THR	0	-0.026	-0.001	36.452	0.002	0.002	0.000	0.000	0.000	0.000
27	C	30	SER	0	-0.014	-0.013	36.002	0.001	0.001	0.000	0.000	0.000	0.000
28	C	31	MET	0	-0.036	0.010	30.118	0.005	0.005	0.000	0.000	0.000	0.000
29	C	32	ILE	0	-0.006	-0.004	29.969	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	33	THR	0	-0.019	-0.008	25.855	0.004	0.004	0.000	0.000	0.000	0.000
31	C	34	LEU	0	-0.041	-0.022	26.203	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	35	ILE	0	0.017	0.011	20.927	0.020	0.020	0.000	0.000	0.000	0.000
33	C	36	ILE	0	-0.011	0.002	23.072	-0.026	-0.026	0.000	0.000	0.000	0.000
34	C	37	PRO	0	0.064	0.044	20.713	0.035	0.035	0.000	0.000	0.000	0.000
35	C	38	PRO	0	0.042	-0.002	18.098	-0.010	-0.010	0.000	0.000	0.000	0.000
36	C	39	GLY	0	-0.036	0.002	21.051	-0.027	-0.027	0.000	0.000	0.000	0.000
37	C	40	GLU	-1	-0.764	-0.854	24.293	0.144	0.144	0.000	0.000	0.000	0.000
38	C	41	GLN	0	-0.087	-0.042	26.715	0.000	0.000	0.000	0.000	0.000	0.000
39	C	42	ILE	0	0.070	0.034	26.325	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	43	SER	0	-0.022	-0.016	29.989	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.853	0.901	29.638	-0.153	-0.153	0.000	0.000	0.000	0.000
42	C	45	TYR	0	0.001	-0.012	27.494	-0.006	-0.006	0.000	0.000	0.000	0.000
43	C	46	SER	0	-0.012	-0.012	32.336	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	47	ASN	0	0.022	-0.015	34.503	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	48	MET	0	0.040	0.051	32.180	-0.008	-0.008	0.000	0.000	0.000	0.000
46	C	49	LEU	0	0.033	0.002	31.967	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	50	ALA	0	-0.073	-0.040	36.253	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.936	-0.960	39.604	0.080	0.080	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.780	-0.861	36.408	0.074	0.074	0.000	0.000	0.000	0.000
50	C	53	TYR	0	-0.050	-0.018	39.494	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	54	GLY	0	0.006	0.000	41.339	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	55	THR	0	-0.008	-0.024	40.886	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	56	ALA	0	0.037	0.015	40.527	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	57	SER	0	-0.024	0.002	42.623	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	58	ASN	0	-0.010	-0.002	45.963	-0.006	-0.006	0.000	0.000	0.000	0.000
56	C	59	ILE	0	0.014	0.014	41.739	-0.004	-0.004	0.000	0.000	0.000	0.000
57	C	60	LYS	1	0.927	0.982	46.326	-0.044	-0.044	0.000	0.000	0.000	0.000
58	C	61	SER	0	0.021	-0.001	46.102	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	62	ARG	1	0.950	0.966	46.539	-0.042	-0.042	0.000	0.000	0.000	0.000
60	C	63	VAL	0	0.030	0.016	44.450	0.003	0.003	0.000	0.000	0.000	0.000
61	C	64	ASN	0	0.071	0.037	40.908	0.004	0.004	0.000	0.000	0.000	0.000
62	C	65	ARG	1	0.838	0.905	42.092	-0.052	-0.052	0.000	0.000	0.000	0.000
63	C	66	LEU	0	-0.004	-0.004	43.089	0.003	0.003	0.000	0.000	0.000	0.000
64	C	67	SER	0	0.020	0.006	38.480	0.004	0.004	0.000	0.000	0.000	0.000
65	C	68	VAL	0	0.035	0.011	38.039	0.005	0.005	0.000	0.000	0.000	0.000
66	C	69	LEU	0	-0.013	0.002	38.465	0.006	0.006	0.000	0.000	0.000	0.000
67	C	70	SER	0	0.000	0.015	39.613	0.006	0.006	0.000	0.000	0.000	0.000
68	C	71	ALA	0	0.037	0.032	34.597	0.006	0.006	0.000	0.000	0.000	0.000
69	C	72	ILE	0	0.057	0.029	34.593	0.010	0.010	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.037	-0.030	35.579	0.007	0.007	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.043	-0.038	34.019	0.006	0.006	0.000	0.000	0.000	0.000
72	C	75	THR	0	0.004	-0.001	29.981	0.011	0.011	0.000	0.000	0.000	0.000
73	C	76	ARG	1	0.854	0.919	31.751	-0.099	-0.099	0.000	0.000	0.000	0.000
74	C	77	GLU	-1	-0.774	-0.873	33.752	0.122	0.122	0.000	0.000	0.000	0.000
75	C	78	ARG	1	0.843	0.920	27.710	-0.185	-0.185	0.000	0.000	0.000	0.000
76	C	79	LEU	0	0.025	0.003	28.279	0.011	0.011	0.000	0.000	0.000	0.000
77	C	80	LYS	1	0.787	0.860	30.079	-0.112	-0.112	0.000	0.000	0.000	0.000
78	C	81	LEU	0	-0.055	-0.009	29.444	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	82	TYR	0	-0.030	-0.013	23.534	0.017	0.017	0.000	0.000	0.000	0.000
80	C	83	ASN	0	-0.010	-0.016	28.415	-0.018	-0.018	0.000	0.000	0.000	0.000
81	C	84	LYS	1	0.891	0.929	25.312	-0.226	-0.226	0.000	0.000	0.000	0.000
82	C	85	VAL	0	0.007	0.017	21.754	0.003	0.003	0.000	0.000	0.000	0.000
83	C	86	PRO	0	0.020	0.028	20.212	-0.006	-0.006	0.000	0.000	0.000	0.000
84	C	87	ASP	-1	-0.853	-0.936	17.481	0.462	0.462	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.108	-0.067	15.694	0.038	0.038	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.045	0.001	17.455	0.011	0.011	0.000	0.000	0.000	0.000
87	C	90	LEU	0	-0.034	-0.001	19.359	0.015	0.015	0.000	0.000	0.000	0.000
88	C	91	VAL	0	-0.009	0.005	19.099	-0.027	-0.027	0.000	0.000	0.000	0.000
89	C	92	ILE	0	-0.009	-0.015	22.179	0.003	0.003	0.000	0.000	0.000	0.000
90	C	93	TYR	0	-0.019	-0.024	21.237	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	94	CYS	0	-0.068	-0.026	26.159	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	95	GLY	0	0.075	0.026	29.828	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	96	GLU	-1	-0.905	-0.931	32.963	0.081	0.081	0.000	0.000	0.000	0.000
94	C	97	VAL	0	0.014	0.017	30.906	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	98	ILE	0	0.013	0.004	34.014	0.000	0.000	0.000	0.000	0.000	0.000
96	C	99	MET	0	-0.014	-0.004	31.727	0.004	0.004	0.000	0.000	0.000	0.000
97	C	100	GLU	-1	-0.868	-0.939	35.890	0.031	0.031	0.000	0.000	0.000	0.000
98	C	101	GLY	0	0.027	0.017	37.828	0.003	0.003	0.000	0.000	0.000	0.000
99	C	102	ASN	0	-0.061	-0.024	40.607	0.002	0.002	0.000	0.000	0.000	0.000
100	C	103	LYS	1	0.874	0.927	39.736	-0.045	-0.045	0.000	0.000	0.000	0.000
101	C	104	THR	0	-0.011	-0.007	37.459	0.000	0.000	0.000	0.000	0.000	0.000
102	C	105	ARG	1	0.969	0.986	28.675	-0.104	-0.104	0.000	0.000	0.000	0.000
103	C	106	LYS	1	0.838	0.905	33.847	-0.089	-0.089	0.000	0.000	0.000	0.000
104	C	107	LEU	0	-0.035	-0.011	26.887	0.003	0.003	0.000	0.000	0.000	0.000
105	C	108	ASN	0	0.019	-0.021	28.928	0.006	0.006	0.000	0.000	0.000	0.000
106	C	109	ILE	0	0.017	0.034	22.300	0.002	0.002	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.816	-0.886	23.601	0.238	0.238	0.000	0.000	0.000	0.000
108	C	111	PHE	0	0.019	0.000	16.109	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	112	GLU	-1	-0.837	-0.914	16.482	0.567	0.567	0.000	0.000	0.000	0.000
110	C	113	PRO	0	-0.031	-0.011	14.770	0.062	0.062	0.000	0.000	0.000	0.000
111	C	114	PHE	0	0.015	0.003	9.906	0.085	0.085	0.000	0.000	0.000	0.000
112	C	115	LYS	1	0.866	0.931	11.503	-0.697	-0.697	0.000	0.000	0.000	0.000
113	C	116	PRO	0	0.035	0.029	14.350	-0.011	-0.011	0.000	0.000	0.000	0.000
114	C	117	ILE	0	-0.028	-0.019	13.604	-0.020	-0.020	0.000	0.000	0.000	0.000
115	C	118	ASN	0	-0.056	-0.028	17.626	-0.038	-0.038	0.000	0.000	0.000	0.000
116	C	119	THR	0	-0.020	-0.042	18.929	-0.037	-0.037	0.000	0.000	0.000	0.000
117	C	120	SER	0	-0.037	-0.004	21.767	0.016	0.016	0.000	0.000	0.000	0.000
118	C	121	GLN	0	-0.020	-0.015	24.872	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	122	TYR	0	-0.022	-0.044	26.773	0.015	0.015	0.000	0.000	0.000	0.000
120	C	123	LEU	0	-0.017	0.003	28.147	-0.011	-0.011	0.000	0.000	0.000	0.000
121	C	124	CYS	0	-0.012	-0.011	31.120	0.008	0.008	0.000	0.000	0.000	0.000
122	C	125	ASP	-1	-0.755	-0.844	31.740	0.050	0.050	0.000	0.000	0.000	0.000
123	C	126	ASN	0	-0.054	-0.052	33.702	0.001	0.001	0.000	0.000	0.000	0.000
124	C	127	LYS	1	0.890	0.947	28.524	-0.065	-0.065	0.000	0.000	0.000	0.000
125	C	128	PHE	0	0.031	0.001	25.623	0.006	0.006	0.000	0.000	0.000	0.000
126	C	129	HIS	0	-0.011	-0.024	25.644	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	130	THR	0	0.021	0.026	20.475	0.016	0.016	0.000	0.000	0.000	0.000
128	C	131	GLU	-1	-0.835	-0.906	20.010	0.105	0.105	0.000	0.000	0.000	0.000
129	C	132	ALA	0	0.006	0.006	19.683	0.003	0.003	0.000	0.000	0.000	0.000
130	C	133	LEU	0	0.023	0.006	16.576	0.032	0.032	0.000	0.000	0.000	0.000
131	C	134	ALA	0	-0.001	0.001	15.064	0.036	0.036	0.000	0.000	0.000	0.000
132	C	135	GLU	-1	-0.841	-0.894	14.078	0.305	0.305	0.000	0.000	0.000	0.000
133	C	136	LEU	0	-0.034	-0.010	11.308	0.059	0.059	0.000	0.000	0.000	0.000
134	C	137	LEU	0	-0.086	-0.032	8.534	0.074	0.074	0.000	0.000	0.000	0.000
135	C	274	ASN	0	0.054	0.007	12.100	0.001	0.001	0.000	0.000	0.000	0.000
136	C	275	VAL	0	0.019	0.003	5.917	0.011	0.011	0.000	0.000	0.000	0.000
137	C	276	LYS	1	1.003	0.998	7.598	0.342	0.342	0.000	0.000	0.000	0.000
138	C	277	TYR	0	0.054	0.029	8.421	-0.012	-0.012	0.000	0.000	0.000	0.000
139	C	278	VAL	0	-0.016	-0.004	9.817	0.054	0.054	0.000	0.000	0.000	0.000
140	C	279	GLN	0	0.025	0.016	5.596	0.039	0.039	0.000	0.000	0.000	0.000
141	C	280	GLU	-1	-0.764	-0.849	8.971	-0.351	-0.351	0.000	0.000	0.000	0.000
142	C	281	LYS	1	0.805	0.879	11.306	0.498	0.498	0.000	0.000	0.000	0.000
143	C	282	LYS	1	0.911	0.957	8.818	1.482	1.482	0.000	0.000	0.000	0.000
144	C	283	LEU	0	-0.006	0.005	9.382	0.046	0.046	0.000	0.000	0.000	0.000
145	C	284	ILE	0	0.014	0.011	12.475	0.071	0.071	0.000	0.000	0.000	0.000
146	C	285	GLN	0	-0.052	-0.041	15.706	0.065	0.065	0.000	0.000	0.000	0.000
147	C	286	ARG	1	0.880	0.944	13.341	0.387	0.387	0.000	0.000	0.000	0.000
148	C	287	PHE	0	-0.024	-0.016	16.687	0.037	0.037	0.000	0.000	0.000	0.000
149	C	288	PHE	0	-0.006	-0.016	18.311	0.029	0.029	0.000	0.000	0.000	0.000
150	C	289	ASP	-1	-0.894	-0.932	19.191	-0.311	-0.311	0.000	0.000	0.000	0.000
151	C	290	GLU	-1	-0.866	-0.912	20.197	-0.182	-0.182	0.000	0.000	0.000	0.000
152	C	291	ILE	0	-0.020	0.006	22.869	0.020	0.020	0.000	0.000	0.000	0.000
153	C	292	SER	0	-0.086	-0.058	24.314	0.015	0.015	0.000	0.000	0.000	0.000
154	C	293	LEU	0	-0.085	-0.036	25.185	0.006	0.006	0.000	0.000	0.000	0.000
155	C	294	ASP	-1	-0.880	-0.931	27.400	-0.098	-0.098	0.000	0.000	0.000	0.000
156	C	295	SER	0	-0.042	-0.049	23.861	0.015	0.015	0.000	0.000	0.000	0.000
157	C	296	GLY	0	0.034	0.008	27.083	0.009	0.009	0.000	0.000	0.000	0.000
158	C	297	LYS	1	0.785	0.891	22.238	0.128	0.128	0.000	0.000	0.000	0.000
159	C	298	TYR	0	-0.044	-0.033	21.909	-0.016	-0.016	0.000	0.000	0.000	0.000
160	C	299	CYS	0	0.101	0.055	22.404	0.014	0.014	0.000	0.000	0.000	0.000
161	C	300	PHE	0	-0.055	-0.011	21.890	-0.009	-0.009	0.000	0.000	0.000	0.000
162	C	301	GLY	0	0.136	0.073	24.010	0.007	0.007	0.000	0.000	0.000	0.000
163	C	302	VAL	0	-0.039	-0.018	24.817	0.002	0.002	0.000	0.000	0.000	0.000
164	C	303	VAL	0	0.050	0.023	25.774	0.008	0.008	0.000	0.000	0.000	0.000
165	C	304	ASP	-1	-0.817	-0.903	26.558	-0.035	-0.035	0.000	0.000	0.000	0.000
166	C	305	THR	0	-0.021	-0.039	20.442	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	306	MET	0	-0.076	-0.038	20.850	0.019	0.019	0.000	0.000	0.000	0.000
168	C	307	ASN	0	-0.006	-0.004	24.693	0.019	0.019	0.000	0.000	0.000	0.000
169	C	308	ALA	0	0.035	0.004	23.568	0.006	0.006	0.000	0.000	0.000	0.000
170	C	309	LEU	0	-0.109	-0.041	19.243	0.003	0.003	0.000	0.000	0.000	0.000
171	C	310	GLN	0	-0.045	-0.020	22.534	0.025	0.025	0.000	0.000	0.000	0.000
172	C	311	GLU	-1	-0.868	-0.926	25.737	0.029	0.029	0.000	0.000	0.000	0.000
173	C	312	GLY	0	-0.040	-0.016	25.573	-0.009	-0.009	0.000	0.000	0.000	0.000
174	C	313	ALA	0	-0.005	-0.012	20.386	0.016	0.016	0.000	0.000	0.000	0.000
175	C	314	VAL	0	0.002	0.014	17.648	-0.023	-0.023	0.000	0.000	0.000	0.000
176	C	315	GLU	-1	-0.914	-0.945	15.214	-0.217	-0.217	0.000	0.000	0.000	0.000
177	C	316	THR	0	-0.032	-0.033	11.503	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	317	LEU	0	-0.009	0.011	14.211	-0.019	-0.019	0.000	0.000	0.000	0.000
179	C	318	LEU	0	0.001	-0.010	12.878	-0.046	-0.046	0.000	0.000	0.000	0.000
180	C	319	CYS	0	0.007	0.002	14.308	0.049	0.049	0.000	0.000	0.000	0.000
181	C	320	PHE	0	0.013	0.005	14.865	-0.041	-0.041	0.000	0.000	0.000	0.000
182	C	321	ALA	0	0.017	0.005	14.424	0.041	0.041	0.000	0.000	0.000	0.000
183	C	322	ASP	-1	-0.844	-0.894	16.101	0.022	0.022	0.000	0.000	0.000	0.000
184	C	323	LEU	0	0.025	0.006	19.512	0.001	0.001	0.000	0.000	0.000	0.000
185	C	324	ASP	-1	-0.867	-0.900	21.505	0.021	0.021	0.000	0.000	0.000	0.000
186	C	325	MET	0	0.031	0.029	24.026	-0.004	-0.004	0.000	0.000	0.000	0.000
187	C	326	ILE	0	-0.058	-0.018	24.561	0.015	0.015	0.000	0.000	0.000	0.000
188	C	327	ARG	1	0.933	0.981	24.705	-0.098	-0.098	0.000	0.000	0.000	0.000
189	C	328	TYR	0	-0.022	-0.032	27.846	0.011	0.011	0.000	0.000	0.000	0.000
190	C	339	ILE	0	-0.006	-0.001	28.564	0.004	0.004	0.000	0.000	0.000	0.000
191	C	340	THR	0	-0.018	-0.016	31.854	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	341	TYR	0	0.016	-0.018	25.483	0.013	0.013	0.000	0.000	0.000	0.000
193	C	342	MET	0	-0.003	0.020	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	343	THR	0	-0.009	-0.051	28.159	0.004	0.004	0.000	0.000	0.000	0.000
195	C	344	LYS	1	0.746	0.856	27.764	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	345	GLU	-1	-0.788	-0.853	32.162	-0.011	-0.011	0.000	0.000	0.000	0.000
197	C	346	GLN	0	-0.008	-0.026	32.386	0.002	0.002	0.000	0.000	0.000	0.000
198	C	347	GLU	-1	-0.918	-0.954	36.093	0.011	0.011	0.000	0.000	0.000	0.000
199	C	348	GLU	-1	-0.977	-0.990	38.918	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	349	LYS	1	0.843	0.915	38.781	-0.014	-0.014	0.000	0.000	0.000	0.000
201	C	350	ASP	-1	-0.843	-0.905	39.992	0.019	0.019	0.000	0.000	0.000	0.000
202	C	351	SER	0	-0.060	-0.025	36.267	0.001	0.001	0.000	0.000	0.000	0.000
203	C	369	SER	0	-0.024	-0.011	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	370	SER	0	0.046	0.032	29.570	-0.009	-0.009	0.000	0.000	0.000	0.000
205	C	371	MET	0	-0.043	-0.002	23.201	0.010	0.010	0.000	0.000	0.000	0.000
206	C	372	LEU	0	0.062	0.023	21.815	-0.015	-0.015	0.000	0.000	0.000	0.000
207	C	373	LEU	0	-0.001	-0.002	21.611	0.020	0.020	0.000	0.000	0.000	0.000
208	C	374	SER	0	0.043	0.008	17.651	0.019	0.019	0.000	0.000	0.000	0.000
209	C	375	GLU	-1	-0.936	-0.979	17.500	0.178	0.178	0.000	0.000	0.000	0.000
210	C	376	TRP	0	0.049	0.001	18.501	0.033	0.033	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.026	0.025	17.241	0.025	0.025	0.000	0.000	0.000	0.000
212	C	378	ALA	0	-0.019	-0.015	14.129	0.027	0.027	0.000	0.000	0.000	0.000
213	C	379	GLU	-1	-0.879	-0.926	14.367	0.529	0.529	0.000	0.000	0.000	0.000
214	C	380	HIS	1	0.814	0.899	17.051	-0.228	-0.228	0.000	0.000	0.000	0.000
215	C	381	TYR	0	-0.039	-0.043	10.163	-0.030	-0.030	0.000	0.000	0.000	0.000
216	C	382	LYS	1	0.851	0.903	10.763	-0.820	-0.820	0.000	0.000	0.000	0.000
217	C	383	ASP	-1	-0.918	-0.955	15.702	0.262	0.262	0.000	0.000	0.000	0.000
218	C	384	TYR	0	-0.037	-0.022	18.628	-0.017	-0.017	0.000	0.000	0.000	0.000
219	C	385	GLY	0	-0.034	-0.009	16.997	-0.032	-0.032	0.000	0.000	0.000	0.000
220	C	386	ALA	0	-0.004	0.015	14.810	-0.012	-0.012	0.000	0.000	0.000	0.000
221	C	387	ASN	0	-0.114	-0.073	10.087	0.125	0.125	0.000	0.000	0.000	0.000
222	C	388	LEU	0	0.012	0.003	10.987	-0.062	-0.062	0.000	0.000	0.000	0.000
223	C	389	GLU	-1	-0.942	-0.970	6.727	-1.272	-1.272	0.000	0.000	0.000	0.000
224	C	390	PHE	0	-0.023	-0.020	9.692	0.082	0.082	0.000	0.000	0.000	0.000
225	C	391	VAL	0	-0.003	0.018	11.125	-0.096	-0.096	0.000	0.000	0.000	0.000
226	C	392	SER	0	-0.031	-0.056	13.052	0.102	0.102	0.000	0.000	0.000	0.000
227	C	393	ASP	-1	-0.825	-0.884	15.715	-0.194	-0.194	0.000	0.000	0.000	0.000
228	C	394	ARG	1	0.818	0.896	16.275	0.175	0.175	0.000	0.000	0.000	0.000
229	C	395	SER	0	-0.038	-0.040	15.830	0.015	0.015	0.000	0.000	0.000	0.000
230	C	396	GLN	0	-0.043	-0.020	18.120	0.020	0.020	0.000	0.000	0.000	0.000
231	C	397	GLU	-1	-0.679	-0.828	17.364	-0.368	-0.368	0.000	0.000	0.000	0.000
232	C	398	GLY	0	0.079	0.043	17.616	0.017	0.017	0.000	0.000	0.000	0.000
233	C	399	MET	0	-0.044	-0.029	18.204	0.039	0.039	0.000	0.000	0.000	0.000
234	C	400	GLN	0	0.001	-0.003	21.904	0.012	0.012	0.000	0.000	0.000	0.000
235	C	401	PHE	0	-0.004	0.010	17.628	0.011	0.011	0.000	0.000	0.000	0.000
236	C	402	VAL	0	-0.005	-0.014	19.862	0.022	0.022	0.000	0.000	0.000	0.000
237	C	403	LYS	1	0.894	0.940	22.256	0.115	0.115	0.000	0.000	0.000	0.000
238	C	404	GLY	0	-0.019	-0.002	24.848	0.011	0.011	0.000	0.000	0.000	0.000
239	C	405	PHE	0	0.002	0.000	22.512	0.001	0.001	0.000	0.000	0.000	0.000
240	C	406	GLY	0	0.052	0.033	23.786	0.005	0.005	0.000	0.000	0.000	0.000
241	C	407	GLY	0	-0.056	-0.023	20.513	0.013	0.013	0.000	0.000	0.000	0.000
242	C	408	ILE	0	-0.016	-0.027	19.179	0.000	0.000	0.000	0.000	0.000	0.000
243	C	409	GLY	0	0.010	0.010	18.815	0.003	0.003	0.000	0.000	0.000	0.000
244	C	410	ALA	0	-0.012	-0.005	17.317	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	411	VAL	0	0.020	0.034	15.911	-0.004	-0.004	0.000	0.000	0.000	0.000
246	C	412	MET	0	0.011	0.003	18.276	0.023	0.023	0.000	0.000	0.000	0.000
247	C	413	ARG	1	0.911	0.941	16.439	0.005	0.005	0.000	0.000	0.000	0.000
248	C	414	TYR	0	-0.051	-0.028	21.776	0.004	0.004	0.000	0.000	0.000	0.000
249	C	415	GLN	0	0.055	0.050	25.560	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	416	LEU	0	-0.003	-0.002	25.955	0.007	0.007	0.000	0.000	0.000	0.000
251	C	417	ASP	-1	-0.897	-0.952	29.240	-0.035	-0.035	0.000	0.000	0.000	0.000
252	C	418	LEU	0	-0.036	-0.027	27.235	0.002	0.002	0.000	0.000	0.000	0.000
253	C	419	SER	0	-0.005	0.018	31.027	0.003	0.003	0.000	0.000	0.000	0.000
254	C	420	MET	0	-0.060	-0.034	31.653	0.006	0.006	0.000	0.000	0.000	0.000
255	C	421	LEU	0	-0.039	-0.042	33.255	0.003	0.003	0.000	0.000	0.000	0.000
256	C	422	ASP	-1	-0.876	-0.940	36.213	-0.010	-0.010	0.000	0.000	0.000	0.000
257	C	423	PRO	0	-0.106	-0.039	37.973	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	424	GLU	-1	-0.899	-0.942	38.625	-0.036	-0.036	0.000	0.000	0.000	0.000
259	C	425	SER	0	-0.048	-0.016	40.572	0.002	0.002	0.000	0.000	0.000	0.000
260	C	426	ASP	-1	-0.931	-0.938	43.301	-0.017	-0.017	0.000	0.000	0.000	0.000
261	C	427	GLU	-1	-1.037	-1.038	44.459	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:THR)