FMO DATABASE

FMODB ID: 6YN5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2533505.54392
FMO2-HF: Nuclear repulsion	2448074.083085
FMO2-HF: Total energy	-85431.460835
FMO2-MP2: Total energy	-85684.308795

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.
-14.476	-4.914	4.825	-4.522	-9.867	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 : -0.034 / q_NPA : -0.033

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	-0.043	-0.031	2.757	-2.654	0.098	0.449	-1.480	-1.721	-0.011
4	A	5	LEU	0	0.004	0.016	4.826	0.392	0.432	-0.001	-0.007	-0.032	0.000
5	A	6	ILE	0	-0.032	-0.037	8.400	0.117	0.117	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.776	-0.850	10.826	-0.281	-0.281	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.887	-0.960	13.966	-0.433	-0.433	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.100	-0.079	16.844	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.079	-0.022	13.470	0.031	0.031	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.023	-0.023	15.418	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.784	-0.891	16.158	-0.526	-0.526	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.028	-0.008	17.072	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.015	0.015	11.595	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.853	0.923	12.365	0.406	0.406	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.050	-0.043	13.308	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.037	-0.004	9.946	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.028	-0.005	8.097	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.794	0.901	8.720	0.374	0.374	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.041	0.001	10.969	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.010	-0.010	5.961	0.266	0.266	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.025	0.006	5.584	-0.188	-0.188	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.040	-0.035	2.439	-3.278	-1.957	0.637	-0.420	-1.538	-0.002
23	A	24	VAL	0	0.016	0.005	3.167	1.367	2.285	0.017	-0.310	-0.626	0.000
24	A	25	PRO	0	-0.022	-0.001	5.184	-0.236	-0.214	-0.001	-0.003	-0.017	0.000
25	A	26	VAL	0	-0.008	-0.002	7.159	0.365	0.365	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.004	-0.014	9.629	0.051	0.051	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.026	-0.013	11.831	0.108	0.108	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.005	-0.002	9.546	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.033	0.031	6.720	0.034	0.034	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.900	-0.947	9.643	0.239	0.239	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.075	-0.058	10.662	0.041	0.041	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.027	0.024	8.421	0.090	0.090	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.004	-0.021	4.690	-0.183	-0.136	-0.001	-0.005	-0.040	0.000
34	A	35	TYR	0	-0.012	-0.008	3.681	-0.019	0.201	0.004	-0.046	-0.178	0.000
35	A	36	LEU	0	0.000	0.000	2.777	-0.064	0.717	0.737	-0.226	-1.293	-0.001
36	A	37	LEU	0	-0.009	0.006	4.831	-0.451	-0.437	-0.001	-0.002	-0.011	0.000
37	A	38	ALA	0	-0.001	-0.003	8.272	0.152	0.152	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.836	-0.931	10.260	-0.214	-0.214	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.002	0.000	13.813	0.050	0.050	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.793	-0.857	16.031	-0.226	-0.226	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.046	-0.020	13.639	0.064	0.064	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.012	0.002	7.147	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.032	-0.009	9.171	0.159	0.159	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.020	-0.020	4.501	-0.182	-0.098	-0.001	-0.007	-0.077	0.000
45	A	46	ARG	1	0.869	0.932	7.053	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.022	0.011	7.683	0.226	0.226	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.006	0.007	9.976	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.014	0.017	12.151	0.045	0.045	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.869	-0.936	14.219	0.221	0.221	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.845	0.902	14.730	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.024	0.009	15.197	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.001	-0.010	11.962	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.010	0.004	10.053	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.058	0.026	10.493	0.028	0.028	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.023	0.009	11.249	0.022	0.022	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.801	-0.910	13.727	0.051	0.051	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.060	-0.021	16.175	0.020	0.020	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.088	-0.033	19.999	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.858	-0.942	31.933	0.120	0.120	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.103	-0.051	31.246	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	75	ILE	0	0.070	0.034	25.314	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	76	ALA	0	0.064	0.034	29.784	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	77	LYS	1	0.904	0.955	31.734	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.006	0.008	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	79	VAL	0	-0.009	-0.004	27.908	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.032	-0.030	31.326	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	81	HIS	0	0.087	0.020	32.265	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	82	THR	0	-0.009	0.013	33.633	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.023	-0.003	36.173	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	84	HIS	1	0.828	0.912	31.992	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	85	PRO	0	-0.013	0.002	31.158	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.017	-0.004	28.033	0.005	0.005	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.012	-0.017	24.544	0.004	0.004	0.000	0.000	0.000	0.000
74	A	88	TRP	0	0.015	-0.004	22.430	0.000	0.000	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.799	-0.889	19.202	0.310	0.310	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.002	-0.026	18.535	0.008	0.008	0.000	0.000	0.000	0.000
77	A	91	THR	0	-0.011	-0.003	15.773	0.000	0.000	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.042	0.041	14.328	0.034	0.034	0.000	0.000	0.000	0.000
79	A	93	GLY	0	0.071	0.053	12.141	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	94	LEU	0	-0.036	-0.042	10.515	0.009	0.009	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.032	0.013	13.133	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.820	0.905	16.068	-0.444	-0.444	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.723	-0.842	18.873	0.239	0.239	0.000	0.000	0.000	0.000
84	A	98	SER	0	0.005	-0.017	18.306	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	99	PHE	0	0.084	0.043	19.917	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	100	VAL	0	0.000	0.018	21.610	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.023	-0.023	23.084	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.040	0.026	23.378	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	103	SER	0	-0.019	-0.027	25.209	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	104	LEU	0	-0.129	-0.044	27.338	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.032	0.018	28.973	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	106	LEU	0	-0.092	-0.035	28.070	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	107	THR	0	0.011	0.006	26.018	0.003	0.003	0.000	0.000	0.000	0.000
94	A	108	VAL	0	-0.015	-0.018	20.987	0.002	0.002	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.032	-0.009	19.983	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	110	ALA	0	0.008	-0.002	16.283	0.017	0.017	0.000	0.000	0.000	0.000
97	A	111	PHE	0	0.033	0.005	15.508	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.820	-0.909	9.548	1.089	1.089	0.000	0.000	0.000	0.000
99	A	113	GLN	0	0.041	0.029	9.546	-0.222	-0.222	0.000	0.000	0.000	0.000
100	A	114	HIS	0	0.017	0.005	3.035	-2.252	-1.045	0.115	-0.525	-0.797	0.005
101	A	115	PRO	0	0.041	0.008	2.882	-1.485	0.141	0.242	-0.761	-1.107	0.006
102	A	116	ALA	0	0.038	0.023	2.239	-3.024	-2.260	2.565	-1.171	-2.159	0.009
103	A	117	VAL	0	-0.023	-0.005	3.183	-1.598	-1.832	0.064	0.441	-0.271	0.000
104	A	118	ALA	0	0.044	0.023	6.937	-0.530	-0.530	0.000	0.000	0.000	0.000
105	A	119	CYS	0	-0.015	0.011	5.072	-0.519	-0.519	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.033	-0.013	6.114	-0.224	-0.224	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.012	-0.001	8.362	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.002	-0.005	10.441	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.706	-0.845	10.698	-0.165	-0.165	0.000	0.000	0.000	0.000
110	A	124	GLY	0	0.018	0.015	12.406	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.017	-0.017	14.518	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.724	0.836	14.404	0.147	0.147	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.818	0.878	12.892	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.001	0.007	18.263	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	129	LEU	0	-0.026	-0.007	19.850	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.040	-0.016	20.178	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	131	ASN	0	0.014	0.015	23.044	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	132	PRO	0	0.060	0.008	24.670	0.006	0.006	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.956	-0.972	26.479	0.063	0.063	0.000	0.000	0.000	0.000
120	A	134	THR	0	-0.036	-0.026	23.056	0.014	0.014	0.000	0.000	0.000	0.000
121	A	135	GLN	0	-0.064	-0.001	24.330	0.005	0.005	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.820	-0.900	25.326	0.037	0.037	0.000	0.000	0.000	0.000
123	A	137	THR	0	0.000	-0.010	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.024	0.004	20.760	0.009	0.009	0.000	0.000	0.000	0.000
125	A	139	ALA	0	-0.016	0.001	21.667	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	140	ARG	1	0.712	0.854	24.124	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	141	ILE	0	-0.031	-0.008	18.329	0.018	0.018	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.039	-0.010	19.362	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.003	0.003	11.396	0.028	0.028	0.000	0.000	0.000	0.000
130	A	144	HIS	0	-0.031	-0.029	15.595	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	145	PHE	0	0.007	-0.003	7.332	0.021	0.021	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.039	0.002	11.582	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	147	ASN	0	0.040	0.009	12.412	0.085	0.085	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.052	0.025	14.007	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.002	-0.004	17.267	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.923	-0.961	15.365	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.011	-0.003	15.423	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	152	MET	0	-0.014	0.022	18.547	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.009	0.000	21.326	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	154	ALA	0	0.041	0.024	21.084	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.051	0.035	21.063	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.040	-0.025	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.775	0.884	26.544	0.011	0.011	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.020	0.002	25.180	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	159	GLN	0	0.010	0.005	24.675	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.010	0.019	28.449	0.006	0.006	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.853	0.924	28.239	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.042	0.060	25.846	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.829	-0.918	28.722	0.045	0.045	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.004	-0.005	27.562	0.002	0.002	0.000	0.000	0.000	0.000
151	A	165	VAL	0	0.004	0.021	23.195	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	166	TYR	0	-0.051	-0.067	21.737	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	167	LEU	0	0.005	-0.006	21.240	0.011	0.011	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.847	-0.944	20.171	0.332	0.332	0.000	0.000	0.000	0.000
155	A	169	PRO	0	0.040	0.026	17.840	0.041	0.041	0.000	0.000	0.000	0.000
156	A	170	MET	0	0.040	0.063	17.648	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	184	MET	0	0.043	0.008	26.118	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.025	0.016	26.911	0.007	0.007	0.000	0.000	0.000	0.000
159	A	186	TYR	0	0.025	0.000	27.439	0.009	0.009	0.000	0.000	0.000	0.000
160	A	187	PHE	0	0.025	0.005	22.348	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	188	HIS	0	0.067	0.018	23.319	0.001	0.001	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.930	0.982	23.256	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.030	-0.026	25.261	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	VAL	0	-0.030	-0.014	21.322	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	192	GLY	0	0.016	0.027	19.563	0.012	0.012	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.872	-0.949	17.207	0.458	0.458	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.038	-0.017	19.663	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	195	GLN	0	0.016	0.012	22.076	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	196	ASP	-1	-0.855	-0.930	17.019	0.276	0.276	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.887	-0.949	20.012	0.252	0.252	0.000	0.000	0.000	0.000
171	A	198	VAL	0	-0.058	-0.032	22.250	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	199	VAL	0	-0.002	-0.001	20.883	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	200	LEU	0	0.016	0.025	18.740	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	201	LEU	0	0.006	0.003	21.738	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.016	0.027	25.265	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	203	THR	0	0.027	-0.011	22.347	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	204	ALA	0	0.010	0.014	23.945	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	205	ARG	1	0.874	0.935	25.449	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	206	GLN	0	-0.007	-0.001	27.814	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	207	THR	0	-0.070	-0.036	24.613	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	208	ALA	0	0.015	0.007	27.720	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.769	0.886	29.420	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.863	0.915	32.310	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	211	ARG	1	0.838	0.912	31.771	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	212	VAL	0	0.023	0.030	26.328	0.001	0.001	0.000	0.000	0.000	0.000
186	A	213	VAL	0	-0.031	-0.014	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.041	0.015	24.624	0.014	0.014	0.000	0.000	0.000	0.000
188	A	215	LYS	1	0.814	0.916	23.318	-0.290	-0.290	0.000	0.000	0.000	0.000
189	A	216	ARG	1	0.832	0.897	23.055	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	217	PRO	0	0.077	0.028	25.745	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	218	ARG	1	0.953	0.989	28.234	-0.153	-0.153	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.024	-0.021	31.978	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.002	0.016	29.129	0.001	0.001	0.000	0.000	0.000	0.000
194	A	221	GLU	-1	-0.870	-0.925	27.926	0.201	0.201	0.000	0.000	0.000	0.000
195	A	222	HIS	0	-0.046	-0.051	28.894	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	LEU	0	0.038	0.026	22.936	0.005	0.005	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.021	0.007	25.920	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	225	GLY	0	-0.031	-0.007	27.264	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	226	GLN	0	-0.068	-0.027	30.074	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	227	ALA	0	0.011	0.007	32.015	0.008	0.008	0.000	0.000	0.000	0.000
201	A	228	PRO	0	-0.054	-0.011	32.553	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	229	ALA	0	-0.049	-0.021	34.270	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	230	TYR	0	-0.081	-0.080	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	GLN	0	-0.029	-0.019	34.009	0.001	0.001	0.000	0.000	0.000	0.000
205	A	232	TYR	0	0.010	0.023	33.710	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	233	THR	0	0.013	-0.004	33.665	0.012	0.012	0.000	0.000	0.000	0.000
207	A	234	GLY	0	0.015	0.012	33.795	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	235	LYS	1	0.933	0.961	32.465	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	236	SER	0	0.002	-0.019	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	237	THR	0	0.015	0.003	28.294	0.020	0.020	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.724	0.835	29.504	-0.182	-0.182	0.000	0.000	0.000	0.000
212	A	239	PHE	0	0.041	0.012	26.291	0.011	0.011	0.000	0.000	0.000	0.000
213	A	240	ASP	-1	-0.716	-0.820	29.696	0.142	0.142	0.000	0.000	0.000	0.000
214	A	241	VAL	0	0.016	0.000	30.093	0.007	0.007	0.000	0.000	0.000	0.000
215	A	242	TYR	0	0.009	-0.014	29.273	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	243	LEU	0	0.024	0.013	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.018	0.013	32.285	0.004	0.004	0.000	0.000	0.000	0.000
218	A	245	TYR	0	-0.073	-0.057	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	246	GLY	0	-0.016	-0.006	34.761	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	247	ALA	0	-0.028	0.006	37.060	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	248	ASP	-1	-0.830	-0.917	38.934	0.048	0.048	0.000	0.000	0.000	0.000
222	A	249	LYS	1	0.970	0.958	40.524	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	250	GLY	0	-0.052	-0.020	41.725	0.001	0.001	0.000	0.000	0.000	0.000
224	A	251	LEU	0	-0.028	-0.011	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.819	-0.848	37.908	0.071	0.071	0.000	0.000	0.000	0.000

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