FMO DATABASE

FMODB ID: ZV69N

Calculation Name: 2R6Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6Z

Chain ID: A

ChEMBL ID:

UniProt ID: P72077

Base Structure: X-ray

Registration Date: 2023-09-21

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535335.686735
FMO2-HF: Nuclear repulsion	2449903.827164
FMO2-HF: Total energy	-85431.859571
FMO2-MP2: Total energy	-85684.654289

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.
-14.964	-5.342	6.534	-4.828	-11.329	0.006

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 : -0.020 / q_NPA : -0.029

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	ILE	0	-0.048	-0.029	2.812	-2.804	-0.418	0.406	-1.242	-1.551	-0.009
4	A	5	LEU	0	0.022	0.031	4.798	0.495	0.543	-0.001	-0.007	-0.040	0.000
5	A	6	ILE	0	-0.024	-0.028	8.412	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.770	-0.853	10.738	-0.283	-0.283	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.836	-0.921	14.048	-0.475	-0.475	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.091	-0.071	16.883	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.050	-0.007	13.411	0.027	0.027	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.021	-0.018	15.350	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.789	-0.881	15.993	-0.566	-0.566	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.032	-0.003	16.924	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.010	0.013	11.506	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.780	0.866	12.112	0.400	0.400	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.044	-0.035	13.117	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.047	-0.013	9.757	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.023	-0.007	7.793	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.791	0.884	8.211	0.374	0.374	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.042	-0.001	10.662	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.003	-0.002	5.768	0.310	0.310	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.029	-0.005	5.109	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.031	-0.022	2.279	-4.921	-2.995	1.404	-0.918	-2.412	-0.005
23	A	24	VAL	0	0.007	0.000	2.838	1.296	2.433	0.091	-0.360	-0.868	0.000
24	A	25	PRO	0	-0.013	0.001	5.090	-0.186	-0.159	-0.001	-0.005	-0.021	0.000
25	A	26	VAL	0	-0.016	-0.005	7.090	0.414	0.414	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.000	-0.013	9.720	0.017	0.017	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.052	-0.027	11.777	0.106	0.106	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.004	0.002	9.750	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.036	0.033	7.035	0.039	0.039	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.897	-0.945	10.082	0.260	0.260	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.075	-0.053	11.134	0.019	0.019	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.032	0.022	8.893	0.077	0.077	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.036	-0.024	5.289	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.019	-0.001	4.252	0.283	0.406	-0.001	-0.014	-0.108	0.000
35	A	36	LEU	0	0.005	-0.004	2.543	0.018	0.431	1.476	-0.293	-1.596	0.000
36	A	37	LEU	0	-0.023	-0.012	4.862	-0.283	-0.279	-0.001	-0.002	-0.001	0.000
37	A	38	ALA	0	-0.003	0.009	8.296	0.172	0.172	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.828	-0.926	10.115	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.006	-0.002	13.763	0.045	0.045	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.813	-0.861	15.998	-0.283	-0.283	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.060	-0.041	13.517	0.058	0.058	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.014	0.001	7.134	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.034	-0.011	9.101	0.180	0.180	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.001	-0.003	4.593	-0.214	-0.143	-0.001	-0.004	-0.065	0.000
45	A	46	ARG	1	0.874	0.929	7.430	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.014	0.008	8.072	0.164	0.164	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.006	0.010	10.147	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.021	0.021	12.467	0.047	0.047	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.857	-0.927	14.551	0.177	0.177	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.828	0.899	15.088	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.012	0.006	15.637	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.010	-0.013	11.859	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.020	-0.003	10.237	0.015	0.015	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.051	0.017	10.338	0.018	0.018	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.024	0.013	11.105	0.027	0.027	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.774	-0.882	13.481	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.027	-0.008	16.202	0.035	0.035	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.102	-0.041	20.198	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.788	-0.904	31.226	0.095	0.095	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.065	-0.031	31.644	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	75	ILE	0	0.064	0.036	25.265	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	76	ALA	0	0.054	0.029	29.729	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	77	LYS	1	0.823	0.908	31.694	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.000	0.007	30.733	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	79	VAL	0	-0.029	-0.017	27.869	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.010	-0.013	31.285	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	81	HIS	0	0.055	0.013	32.291	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	82	THR	0	0.014	0.007	33.536	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.023	0.001	35.894	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	84	HIS	1	0.831	0.907	31.512	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	85	PRO	0	-0.017	0.001	30.647	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.020	-0.012	27.760	0.001	0.001	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.027	-0.025	24.611	0.004	0.004	0.000	0.000	0.000	0.000
74	A	88	TRP	0	0.020	-0.007	22.223	0.000	0.000	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.757	-0.866	18.976	0.261	0.261	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.014	-0.027	18.333	0.001	0.001	0.000	0.000	0.000	0.000
77	A	91	THR	0	-0.026	-0.006	15.778	0.010	0.010	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.035	0.039	14.518	0.038	0.038	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.052	0.033	11.802	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	94	LEU	0	-0.032	-0.036	10.671	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.045	0.014	13.047	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.771	0.859	15.843	-0.384	-0.384	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.710	-0.809	18.654	0.198	0.198	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.014	-0.027	18.248	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	99	PHE	0	0.079	0.045	19.668	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	100	VAL	0	-0.020	0.004	21.419	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.030	-0.033	22.890	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.041	0.031	23.251	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	103	SER	0	0.007	-0.004	25.041	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.122	-0.045	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.048	0.029	29.180	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.076	-0.022	28.176	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	107	THR	0	-0.003	0.000	26.009	0.000	0.000	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.009	-0.004	20.974	0.005	0.005	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.014	0.009	19.447	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	110	ALA	0	-0.006	-0.007	16.501	0.022	0.022	0.000	0.000	0.000	0.000
97	A	111	PHE	0	0.017	-0.001	15.086	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.820	-0.905	9.395	0.997	0.997	0.000	0.000	0.000	0.000
99	A	113	GLN	0	0.028	0.011	9.496	-0.232	-0.232	0.000	0.000	0.000	0.000
100	A	114	HIS	0	0.033	0.009	3.229	-1.603	-0.614	0.056	-0.403	-0.642	0.003
101	A	115	PRO	0	0.017	-0.001	2.551	-1.918	0.037	0.783	-1.069	-1.669	0.010
102	A	116	ALA	0	0.033	0.021	2.301	-3.053	-1.981	2.227	-1.198	-2.102	0.006
103	A	117	VAL	0	-0.027	-0.004	3.069	-1.225	-1.754	0.096	0.687	-0.254	0.001
104	A	118	ALA	0	0.044	0.022	6.901	-0.473	-0.473	0.000	0.000	0.000	0.000
105	A	119	CYS	0	0.004	0.019	5.044	-0.457	-0.457	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.027	-0.008	6.114	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.014	0.004	8.367	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.003	-0.003	10.376	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.696	-0.837	10.756	-0.256	-0.256	0.000	0.000	0.000	0.000
110	A	124	GLY	0	0.015	0.014	12.437	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.030	-0.023	14.450	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.731	0.838	14.402	0.228	0.228	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.808	0.868	12.944	0.033	0.033	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.002	0.007	18.261	0.005	0.005	0.000	0.000	0.000	0.000
115	A	129	LEU	0	-0.031	-0.020	19.508	0.002	0.002	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.042	-0.016	19.850	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	131	ASN	0	-0.032	-0.014	22.897	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	132	PRO	0	0.012	-0.013	24.591	0.008	0.008	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.902	-0.937	26.302	0.029	0.029	0.000	0.000	0.000	0.000
120	A	134	THR	0	-0.026	-0.023	22.775	0.012	0.012	0.000	0.000	0.000	0.000
121	A	135	GLN	0	-0.047	-0.002	24.075	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.820	-0.895	25.122	0.005	0.005	0.000	0.000	0.000	0.000
123	A	137	THR	0	-0.005	-0.015	22.944	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.021	0.005	20.603	0.006	0.006	0.000	0.000	0.000	0.000
125	A	139	ALA	0	-0.030	-0.008	21.517	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	ARG	1	0.700	0.835	23.773	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	141	ILE	0	-0.025	-0.007	17.898	0.020	0.020	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.043	-0.022	19.193	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	143	LEU	0	0.001	0.001	11.244	0.024	0.024	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.029	-0.024	15.356	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	145	PHE	0	0.007	-0.005	6.876	0.004	0.004	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.043	0.012	11.171	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	147	ASN	0	0.018	0.004	12.064	0.075	0.075	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.046	0.013	13.885	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	149	ALA	0	0.002	-0.007	17.287	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.891	-0.944	14.612	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.023	-0.009	15.011	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	152	MET	0	-0.021	0.019	18.316	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.011	0.003	21.169	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	154	ALA	0	0.028	0.026	20.596	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.054	0.036	20.680	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.023	-0.024	23.074	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.769	0.876	25.915	0.026	0.026	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.030	0.002	24.408	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	159	GLN	0	0.009	-0.004	24.552	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.001	0.019	28.179	0.007	0.007	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.828	0.907	27.830	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.057	0.060	25.574	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.827	-0.903	28.315	0.026	0.026	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.017	-0.011	27.666	0.003	0.003	0.000	0.000	0.000	0.000
151	A	165	VAL	0	0.014	0.024	23.016	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	166	TYR	0	-0.056	-0.071	21.797	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	167	LEU	0	0.015	0.009	21.213	0.011	0.011	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.801	-0.907	20.144	0.282	0.282	0.000	0.000	0.000	0.000
155	A	169	PRO	0	0.036	0.024	17.996	0.041	0.041	0.000	0.000	0.000	0.000
156	A	170	MET	0	0.029	0.053	17.928	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	184	MET	0	0.041	0.007	26.131	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.023	0.014	27.175	0.006	0.006	0.000	0.000	0.000	0.000
159	A	186	TYR	0	0.016	0.004	27.725	0.006	0.006	0.000	0.000	0.000	0.000
160	A	187	PHE	0	0.026	0.008	22.373	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	188	HIS	0	0.051	0.004	23.291	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.940	0.983	23.286	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.028	-0.025	25.029	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	VAL	0	-0.051	-0.020	21.433	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	192	GLY	0	0.065	0.047	19.337	0.019	0.019	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.890	-0.947	17.411	0.426	0.426	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.023	-0.010	19.783	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	195	GLN	0	-0.020	-0.006	22.522	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.860	-0.937	17.697	0.267	0.267	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.859	-0.938	20.107	0.224	0.224	0.000	0.000	0.000	0.000
171	A	198	VAL	0	-0.042	-0.017	22.375	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	199	VAL	0	0.006	0.006	20.848	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	200	LEU	0	0.019	0.027	18.649	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	201	LEU	0	-0.002	-0.002	21.667	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.011	0.024	25.209	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	203	THR	0	0.013	-0.016	22.226	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	204	ALA	0	0.009	0.013	23.873	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	205	ARG	1	0.875	0.932	25.296	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	206	GLN	0	-0.002	0.002	27.461	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	207	THR	0	-0.050	-0.023	24.384	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	208	ALA	0	0.017	0.009	27.371	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.772	0.899	29.393	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.863	0.927	32.383	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	211	ARG	1	0.813	0.881	31.738	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.032	0.021	26.291	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.029	-0.012	27.490	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.030	0.008	24.982	0.011	0.011	0.000	0.000	0.000	0.000
188	A	215	LYS	1	0.815	0.915	22.967	-0.244	-0.244	0.000	0.000	0.000	0.000
189	A	216	ARG	1	0.836	0.901	23.457	-0.211	-0.211	0.000	0.000	0.000	0.000
190	A	217	PRO	0	0.094	0.034	25.791	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	218	ARG	1	0.886	0.957	28.483	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.000	-0.009	32.283	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	220	GLY	0	0.014	0.025	29.211	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.885	-0.936	28.170	0.187	0.187	0.000	0.000	0.000	0.000
195	A	222	HIS	0	-0.051	-0.053	28.704	0.005	0.005	0.000	0.000	0.000	0.000
196	A	223	LEU	0	0.042	0.028	22.833	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.022	0.004	25.928	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	225	GLY	0	-0.024	0.000	27.260	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	226	GLN	0	-0.089	-0.039	29.820	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	227	ALA	0	0.032	0.015	32.067	0.005	0.005	0.000	0.000	0.000	0.000
201	A	228	PRO	0	-0.049	-0.010	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	229	ALA	0	-0.048	-0.025	34.392	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	230	TYR	0	-0.098	-0.087	35.786	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	GLN	0	-0.032	-0.022	34.155	0.000	0.000	0.000	0.000	0.000	0.000
205	A	232	TYR	0	0.011	0.022	33.693	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	233	THR	0	0.017	0.002	33.586	0.011	0.011	0.000	0.000	0.000	0.000
207	A	234	GLY	0	0.035	0.016	34.037	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	235	LYS	1	0.923	0.952	32.436	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	236	SER	0	0.018	-0.003	30.107	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	237	THR	0	-0.017	-0.005	27.997	0.011	0.011	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.734	0.822	29.647	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	239	PHE	0	0.040	0.021	26.479	0.011	0.011	0.000	0.000	0.000	0.000
213	A	240	ASP	-1	-0.677	-0.799	29.843	0.123	0.123	0.000	0.000	0.000	0.000
214	A	241	VAL	0	-0.015	-0.012	30.131	0.006	0.006	0.000	0.000	0.000	0.000
215	A	242	TYR	0	0.006	-0.012	29.366	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	243	LEU	0	0.033	0.022	32.060	0.000	0.000	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.023	0.009	32.151	0.004	0.004	0.000	0.000	0.000	0.000
218	A	245	TYR	0	-0.063	-0.046	29.621	0.000	0.000	0.000	0.000	0.000	0.000
219	A	246	GLY	0	-0.002	-0.001	34.586	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	247	ALA	0	-0.044	-0.010	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	248	ASP	-1	-0.828	-0.913	38.719	0.042	0.042	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.972	0.963	40.224	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	250	GLY	0	-0.049	-0.019	41.533	0.001	0.001	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.028	-0.010	42.636	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.816	-0.844	37.872	0.057	0.057	0.000	0.000	0.000	0.000

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