FMO DATABASE

FMODB ID: ZYJQN

Calculation Name: 2XDN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XDN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AIU0

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2306697.480719
FMO2-HF: Nuclear repulsion	2224743.458264
FMO2-HF: Total energy	-81954.022455
FMO2-MP2: Total energy	-82191.963756

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-17.998	-11.313	4.321	-4.65	-6.357	-0.014

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.015

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	7	GLU	-1	-0.925	-0.973	2.283	-14.500	-9.355	1.286	-3.054	-3.377	-0.011
4	A	8	GLU	-1	-0.873	-0.937	2.126	-1.641	-0.384	3.028	-1.509	-2.777	-0.003
5	A	9	ALA	0	-0.003	0.017	3.867	0.068	0.351	0.007	-0.087	-0.203	0.000
6	A	10	GLN	0	0.026	0.015	6.348	-0.257	-0.257	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.895	-0.951	6.860	-1.979	-1.979	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.021	-0.033	7.226	0.346	0.346	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.880	0.948	9.607	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.037	0.020	11.722	0.031	0.031	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.012	0.009	12.436	0.117	0.117	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.000	-0.007	12.631	0.057	0.057	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.027	0.021	15.636	0.025	0.025	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.782	-0.863	17.143	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.037	-0.010	18.191	0.016	0.016	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.026	0.000	19.694	0.023	0.023	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.741	-0.842	21.623	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.861	0.922	17.893	0.254	0.254	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.000	-0.002	23.865	0.012	0.012	0.000	0.000	0.000	0.000
20	A	24	PHE	0	0.021	-0.008	24.017	0.012	0.012	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.055	0.040	27.284	0.006	0.006	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.898	0.941	28.636	0.083	0.083	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.743	0.856	27.476	0.038	0.038	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.027	0.034	30.308	0.008	0.008	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.027	0.013	27.869	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.028	0.036	29.297	0.009	0.009	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.825	0.887	31.271	0.031	0.031	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.008	0.010	25.288	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.042	-0.029	24.865	0.013	0.013	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.075	0.029	19.888	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.023	0.003	20.358	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.773	-0.867	21.426	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.006	0.004	18.582	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.010	0.011	16.912	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.761	-0.853	17.260	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.082	-0.028	19.644	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.008	-0.011	15.063	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.025	0.004	15.227	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.024	-0.010	11.712	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.010	-0.013	12.312	0.039	0.039	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.836	0.871	14.216	0.002	0.002	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.009	0.000	15.896	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.031	0.012	10.956	0.038	0.038	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.001	0.002	12.850	0.039	0.039	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.017	-0.018	15.265	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.048	-0.005	9.466	0.108	0.108	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.028	-0.007	9.082	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.023	0.003	13.885	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.041	-0.020	17.750	0.028	0.028	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.044	-0.038	20.441	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.821	0.899	22.132	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.003	0.013	24.302	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.767	-0.883	18.799	0.148	0.148	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.027	-0.008	18.684	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.029	-0.024	21.501	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.042	-0.029	24.296	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.029	0.014	19.473	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.063	-0.029	21.617	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.016	-0.004	23.165	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.849	-0.925	22.528	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.032	-0.019	21.081	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.026	-0.013	22.705	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.020	-0.012	25.537	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.949	-0.977	19.442	-0.287	-0.287	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.049	-0.044	23.788	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.033	-0.024	25.766	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.829	-0.880	26.135	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.023	0.013	27.872	0.007	0.007	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.018	-0.010	29.538	0.011	0.011	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.007	0.009	31.296	0.010	0.010	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.816	0.870	28.861	0.104	0.104	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.000	0.016	32.678	0.007	0.007	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.080	-0.050	35.050	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.835	-0.923	34.113	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.014	0.020	36.027	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.815	-0.901	37.814	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.906	-0.942	38.422	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.877	-0.915	38.041	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.029	-0.029	40.512	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.839	-0.919	41.614	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.045	0.043	40.309	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.016	-0.003	40.664	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.040	0.017	42.073	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	CYS	0	-0.088	-0.042	37.009	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	MET	0	0.053	0.026	37.286	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.688	0.796	38.694	0.077	0.077	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.859	0.920	36.247	0.092	0.092	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.003	0.014	33.178	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.014	-0.002	34.725	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.013	-0.004	37.024	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.034	-0.014	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.013	0.005	32.274	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.009	-0.019	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.030	-0.030	33.613	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.811	-0.878	27.260	-0.180	-0.180	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.004	0.000	30.734	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.018	0.011	32.428	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.021	0.006	31.208	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.798	-0.883	25.732	-0.239	-0.239	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.040	-0.031	26.335	0.015	0.015	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.814	0.884	18.153	0.303	0.303	0.000	0.000	0.000	0.000
102	A	106	THR	0	0.046	0.002	25.169	0.021	0.021	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.829	0.926	27.602	0.170	0.170	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.723	0.834	22.377	0.231	0.231	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.021	0.010	23.546	0.019	0.019	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.002	-0.010	27.769	0.023	0.023	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.761	-0.874	31.366	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.080	-0.045	26.577	0.012	0.012	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.013	-0.014	28.227	0.014	0.014	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.047	-0.022	31.665	0.007	0.007	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.064	-0.052	34.593	0.014	0.014	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.835	0.935	31.604	0.079	0.079	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.036	0.009	30.540	0.006	0.006	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.846	-0.911	32.296	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.021	-0.008	33.554	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.024	-0.045	34.597	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.896	-0.956	35.848	0.021	0.021	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.893	-0.935	33.446	0.036	0.036	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.031	-0.001	29.183	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.004	0.004	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.821	-0.907	27.188	0.075	0.075	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.034	0.012	28.892	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.898	0.944	30.836	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.004	-0.002	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.026	0.027	26.999	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.902	0.937	30.538	0.027	0.027	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.021	-0.017	32.419	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.018	-0.012	31.373	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.093	0.049	29.937	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.038	-0.014	31.850	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.036	-0.021	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.884	-0.937	31.460	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.027	-0.016	33.576	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.075	-0.036	34.868	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.841	0.910	36.970	0.018	0.018	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.071	0.049	35.624	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.008	-0.003	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.050	-0.043	39.169	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.037	-0.009	37.749	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.059	0.032	38.454	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.032	-0.022	40.476	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.015	-0.009	43.832	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.016	0.011	40.105	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.002	0.005	44.143	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.069	-0.033	45.680	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.808	0.884	43.894	0.037	0.037	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.733	0.852	43.587	0.052	0.052	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.030	-0.007	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.038	-0.024	45.023	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.018	-0.006	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.024	-0.016	50.393	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.048	0.022	52.632	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.863	-0.920	53.731	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.003	-0.007	48.455	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.848	-0.912	50.171	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.042	0.021	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.744	-0.848	44.214	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.799	0.856	45.703	0.020	0.020	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.011	-0.005	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.052	0.028	41.847	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.002	0.002	42.608	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.030	-0.014	44.159	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	MET	0	-0.016	0.006	41.300	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.032	0.009	35.895	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.004	-0.006	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.078	-0.051	43.159	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.016	0.008	37.566	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.881	-0.921	37.516	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.019	0.004	39.232	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.038	-0.015	41.580	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.024	0.014	35.081	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.899	0.958	38.459	0.045	0.045	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.872	0.928	39.415	0.057	0.057	0.000	0.000	0.000	0.000
174	A	178	TRP	0	0.001	0.006	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.028	-0.021	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.045	-0.010	38.057	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.058	-0.029	40.902	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.077	0.061	39.091	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.916	-0.964	41.480	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.118	-0.071	44.605	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.029	-0.029	43.381	0.004	0.004	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.792	-0.880	42.490	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.035	-0.020	38.196	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.004	0.002	36.487	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.001	-0.007	39.706	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.798	-0.884	42.920	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.029	-0.005	38.537	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.780	-0.890	41.767	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.835	0.904	44.252	0.073	0.073	0.000	0.000	0.000	0.000
190	A	194	TRP	0	-0.033	0.005	42.670	0.007	0.007	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.037	0.033	40.239	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.780	-0.858	43.365	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	197	THR	0	-0.057	-0.043	46.912	0.005	0.005	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.005	0.004	45.127	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.027	-0.005	42.928	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.837	-0.900	46.774	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	201	MET	0	-0.041	-0.005	47.038	0.004	0.004	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.013	-0.020	44.895	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.852	0.898	49.567	0.053	0.053	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.008	-0.006	51.613	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	SER	0	0.002	0.009	53.452	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.004	-0.023	55.283	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.011	0.014	55.811	0.001	0.001	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.014	0.014	49.721	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.866	0.949	52.589	0.031	0.031	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.835	0.926	52.823	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)