FMO DATABASE

FMODB ID: 94192

Calculation Name: 3HRX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HRX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLK3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3099201.865742
FMO2-HF: Nuclear repulsion	3004389.848332
FMO2-HF: Total energy	-94812.01741
FMO2-MP2: Total energy	-95094.499371

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
12.215	-13.485	56.406	-4.991	-25.716	-0.053

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : 0.031

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	3	LEU	0	-0.036	-0.004	3.808	0.224	2.172	-0.023	-0.915	-1.010	0.000
4	A	4	LYS	1	0.882	0.924	6.050	-1.792	-1.792	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.892	-0.939	9.350	0.505	0.505	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.825	0.921	12.685	-0.535	-0.535	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.016	-0.017	16.108	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.872	-0.933	19.317	0.159	0.159	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.051	0.035	21.461	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.020	-0.003	17.236	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	0.000	11.766	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.011	-0.013	12.376	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	-0.021	8.452	0.174	0.174	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.017	0.000	7.970	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.024	-0.011	5.661	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.009	-0.026	3.086	-0.486	0.640	0.038	-0.376	-0.789	0.000
17	A	17	ARG	1	0.867	0.949	1.819	0.898	-1.504	8.431	-1.665	-4.364	0.004
18	A	18	PRO	0	0.082	0.055	5.408	-0.134	-0.134	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.872	-0.938	7.248	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.929	0.961	6.638	0.373	0.373	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.032	-0.020	9.012	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.024	-0.029	6.271	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.002	0.018	6.880	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.003	-0.015	4.943	-0.294	-0.208	-0.001	-0.002	-0.082	0.000
25	A	25	THR	0	0.032	0.023	2.209	-0.203	-0.867	3.749	-0.993	-2.092	-0.009
26	A	26	GLY	0	0.016	-0.021	4.455	-0.189	-0.095	-0.001	-0.022	-0.071	0.000
27	A	27	GLU	-1	-0.896	-0.958	2.225	-3.543	-2.550	6.822	-2.626	-5.190	-0.019
28	A	28	LEU	0	0.008	-0.030	1.831	3.874	-11.508	35.832	-10.356	-10.094	-0.021
29	A	29	LEU	0	-0.020	-0.003	2.733	12.839	0.683	0.298	12.593	-0.734	-0.007
30	A	30	ASP	-1	-0.821	-0.898	5.389	-0.559	-0.559	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.005	0.001	2.517	-0.178	0.342	1.262	-0.608	-1.174	-0.001
32	A	32	LEU	0	0.000	0.002	4.351	0.489	0.626	-0.001	-0.021	-0.116	0.000
33	A	33	TYR	0	-0.007	-0.014	6.327	0.242	0.242	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.020	-0.010	7.337	0.109	0.109	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.007	0.000	7.007	0.103	0.103	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.000	8.902	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.862	0.939	11.731	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.802	-0.900	11.252	0.707	0.707	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.011	-0.015	13.016	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.837	-0.912	14.784	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.907	-0.953	16.838	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.818	-0.894	17.142	0.276	0.276	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.907	0.925	19.013	-0.133	-0.133	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.973	-0.973	20.204	0.257	0.257	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.078	-0.024	16.299	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.868	0.928	19.587	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.008	0.003	19.981	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.009	0.012	13.381	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.014	0.015	15.017	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.017	0.005	9.613	0.047	0.047	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.000	-0.036	11.533	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.002	0.013	9.569	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.025	0.025	8.002	0.081	0.081	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.034	-0.023	9.953	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.879	0.909	11.985	0.102	0.102	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.021	0.001	12.468	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.013	0.035	12.112	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.031	-0.024	8.342	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	0.002	10.400	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.036	0.032	10.400	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.017	0.008	8.829	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.764	-0.859	6.630	-0.861	-0.861	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.001	8.835	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.076	-0.057	8.876	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.793	-0.884	6.993	-1.435	-1.435	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.040	-0.011	9.319	0.034	0.034	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.007	13.003	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.930	-0.958	14.618	-0.259	-0.259	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.873	0.928	11.807	0.563	0.563	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.919	0.952	18.082	0.248	0.248	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.002	-0.005	17.605	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.886	-0.957	16.687	-0.286	-0.286	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.038	0.010	15.003	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.924	-0.939	16.860	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.026	0.014	17.153	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.083	-0.050	9.630	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.013	0.006	12.369	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.946	0.998	12.219	0.454	0.454	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.829	0.897	7.944	0.940	0.940	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.053	0.006	9.643	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.038	0.001	12.126	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.881	0.947	9.263	0.519	0.519	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.010	0.003	9.183	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.004	-0.007	12.488	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.930	-0.964	15.512	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.032	-0.010	13.912	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.030	12.694	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.082	-0.041	16.226	0.031	0.031	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.015	0.005	19.224	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.046	-0.001	15.413	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.903	-0.934	19.358	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.785	0.869	18.855	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.046	-0.005	20.505	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	0.002	14.997	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.008	0.008	18.224	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.011	0.006	15.286	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.010	0.007	16.095	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.012	-0.013	15.867	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.067	0.009	13.054	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.041	0.012	16.701	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.055	-0.023	14.867	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.078	0.050	14.391	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.023	-0.024	14.177	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.064	0.044	13.890	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.004	11.581	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.012	11.539	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.034	-0.016	12.364	0.039	0.039	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.045	-0.036	14.922	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.010	0.004	9.928	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.008	0.007	13.983	0.040	0.040	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.042	-0.040	15.632	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.028	0.009	16.182	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.018	0.005	18.140	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.771	-0.874	18.925	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.047	-0.022	21.786	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.810	0.880	19.911	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.007	0.014	20.610	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.013	0.013	20.234	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.026	0.028	20.270	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.018	0.006	22.178	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.035	-0.019	23.119	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.063	-0.012	19.718	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.085	-0.055	19.491	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.045	0.011	19.017	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.027	-0.009	19.028	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.040	-0.022	18.686	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.000	0.006	17.612	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.023	0.011	15.842	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.052	0.034	19.750	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.855	0.930	21.212	0.174	0.174	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.039	-0.010	17.289	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.009	0.001	21.586	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.031	-0.003	17.724	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.009	-0.003	21.463	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.041	-0.022	20.031	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.794	-0.899	15.579	-0.382	-0.382	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.014	-0.023	14.188	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.047	0.021	16.363	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.001	0.015	18.882	0.027	0.027	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.023	-0.022	20.539	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.008	0.005	22.986	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.045	0.014	19.790	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.009	0.021	23.284	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.020	-0.019	24.918	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.858	0.937	26.496	0.103	0.103	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.024	-0.006	22.766	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.012	0.005	26.622	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.031	0.028	29.366	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.006	-0.022	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.027	0.016	32.037	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.995	0.995	29.844	0.067	0.067	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.025	0.024	27.600	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.026	-0.022	27.876	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.883	-0.935	29.628	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.003	-0.014	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.041	-0.013	23.093	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.028	-0.010	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.017	0.007	28.244	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.045	-0.004	22.814	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.028	0.027	24.656	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.921	0.952	21.655	0.100	0.100	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.018	0.011	23.717	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.009	0.002	23.651	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.047	0.008	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.925	-0.957	25.092	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.928	27.673	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.019	-0.016	24.181	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.025	-0.018	26.134	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.045	-0.017	28.202	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.050	-0.034	27.529	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.077	0.060	28.134	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.055	-0.021	22.931	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.035	0.002	21.810	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.051	0.020	24.327	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.888	0.944	25.569	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.030	0.024	25.082	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	0.005	24.041	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.029	-0.001	24.860	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.042	0.013	21.382	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.913	-0.959	21.219	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.965	0.973	22.827	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.029	-0.002	18.079	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.031	0.002	14.773	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.927	-0.943	19.094	0.103	0.103	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.850	-0.944	22.074	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.028	-0.016	19.368	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.015	-0.004	18.383	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.013	0.010	20.685	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.001	0.006	23.506	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.010	-0.019	20.031	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.913	0.950	21.433	-0.173	-0.173	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.943	-0.964	23.995	0.053	0.053	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.030	-0.022	22.955	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.019	-0.005	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.008	-0.002	24.322	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.005	0.000	27.415	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.038	-0.008	28.508	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.082	0.028	23.954	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.878	0.919	25.751	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.029	0.025	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.015	0.000	25.604	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.028	0.027	24.931	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.020	-0.015	25.875	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.019	-0.019	29.049	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.832	0.910	20.199	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.900	0.960	26.532	0.025	0.025	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	0.003	27.588	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.021	-0.016	27.862	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.039	-0.011	23.520	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.891	-0.960	27.010	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.000	0.001	30.002	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.008	-0.014	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.895	0.958	30.497	0.068	0.068	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.018	0.013	33.954	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.005	0.007	36.452	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.072	0.015	39.600	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.004	-0.006	41.505	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.873	-0.935	38.299	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.012	0.012	37.142	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.017	0.004	38.149	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.018	-0.002	40.111	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.005	0.000	32.393	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.906	-0.963	36.176	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.029	-0.007	37.444	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.036	-0.019	35.365	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.016	-0.019	31.290	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.042	0.025	34.813	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.010	0.002	37.239	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.034	-0.021	32.284	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.027	0.009	33.928	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.026	-0.006	34.904	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.026	-0.016	37.209	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.053	-0.019	32.632	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.031	-0.007	33.842	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.775	-0.907	31.203	0.059	0.059	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.040	0.040	34.825	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.897	-0.941	37.422	0.034	0.034	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.782	-0.892	36.377	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.006	0.000	38.038	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.047	-0.024	38.770	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.856	0.930	42.021	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.026	0.019	40.001	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.043	0.042	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.914	0.947	43.705	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.868	-0.934	45.019	0.036	0.036	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.774	0.897	45.499	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.803	0.900	39.717	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.020	-0.004	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.008	0.001	35.588	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.921	0.951	34.039	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.021	-0.009	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.062	-0.050	29.591	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.007	0.014	27.360	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.929	0.982	27.980	-0.080	-0.080	0.000	0.000	0.000	0.000

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