FMO DATABASE

FMODB ID: MVQYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3099255.109449
FMO2-HF: Nuclear repulsion	3004442.41951
FMO2-HF: Total energy	-94812.689939
FMO2-MP2: Total energy	-95095.136003

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.
-8.795	-8.007	23.128	-5.098	-18.82	-0.038

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 : -0.021 / q_NPA : -0.001

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	-0.026	0.004	3.808	0.187	2.111	-0.024	-0.884	-1.017	0.000
4	A	4	LYS	1	0.851	0.894	5.817	-1.578	-1.578	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.868	-0.911	9.208	0.459	0.459	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.782	0.877	12.454	-0.506	-0.506	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.002	-0.023	16.057	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.853	-0.914	19.085	0.173	0.173	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.051	0.034	21.580	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.018	0.000	17.290	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.017	0.002	12.237	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.008	-0.014	12.267	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	-0.019	8.812	0.146	0.146	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.015	-0.002	7.843	-0.142	-0.142	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.017	-0.005	5.676	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.003	-0.032	3.067	-0.224	0.794	0.026	-0.352	-0.691	0.000
17	A	17	ARG	1	0.862	0.926	2.088	-2.283	-1.734	4.704	-1.209	-4.044	0.002
18	A	18	PRO	0	0.075	0.054	5.374	-0.494	-0.454	-0.001	-0.013	-0.026	0.000
19	A	19	GLU	-1	-0.863	-0.934	7.079	0.847	0.847	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.848	0.912	6.638	0.139	0.139	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.049	-0.030	9.273	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.022	-0.030	7.024	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.005	0.021	7.519	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.005	-0.012	5.327	0.182	0.182	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.035	0.019	2.458	-0.735	-0.178	1.293	-0.568	-1.282	-0.006
26	A	26	GLY	0	0.002	-0.032	4.865	-0.058	-0.007	-0.001	-0.003	-0.047	0.000
27	A	27	GLU	-1	-0.911	-0.960	2.119	-7.921	-7.252	6.272	-2.379	-4.562	-0.023
28	A	28	LEU	0	-0.001	-0.005	2.030	-2.159	-2.448	9.780	-3.815	-5.676	-0.008
29	A	29	LEU	0	-0.007	-0.001	2.837	4.909	0.587	0.114	4.650	-0.443	-0.002
30	A	30	ASP	-1	-0.804	-0.871	5.818	-0.702	-0.702	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.003	0.007	2.496	-0.124	0.359	0.966	-0.507	-0.943	-0.001
32	A	32	LEU	0	0.007	0.002	4.396	0.434	0.542	-0.001	-0.018	-0.089	0.000
33	A	33	TYR	0	0.002	-0.011	6.395	0.175	0.175	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.028	-0.014	7.453	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.019	-0.005	7.190	0.082	0.082	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.023	0.009	9.100	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.800	0.889	11.866	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.785	-0.860	11.813	0.693	0.693	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.033	-0.004	13.224	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.828	-0.908	15.000	0.056	0.056	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.826	-0.901	17.022	0.084	0.084	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.807	-0.874	17.405	0.268	0.268	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.910	0.929	19.246	-0.125	-0.125	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.965	-0.971	20.333	0.255	0.255	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.057	-0.018	16.520	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.846	0.918	19.830	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.009	0.003	20.190	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.008	0.013	13.666	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.018	0.013	15.216	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	0.002	9.928	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.005	-0.033	11.533	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.002	0.013	9.520	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.039	0.033	7.934	0.022	0.022	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.041	-0.026	9.876	0.018	0.018	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.875	0.908	11.935	-0.211	-0.211	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	0.001	12.930	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.003	0.041	12.070	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.027	-0.026	9.081	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.011	0.000	11.042	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.035	11.004	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.001	0.023	8.746	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.719	-0.809	6.989	-0.398	-0.398	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.033	0.004	9.028	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.063	-0.060	9.083	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.774	-0.865	6.950	-1.597	-1.597	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.023	-0.005	9.409	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.007	13.124	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.926	-0.958	14.538	-0.290	-0.290	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.875	0.932	11.977	0.638	0.638	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.853	0.911	18.069	0.275	0.275	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.004	-0.003	17.885	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.820	-0.909	17.296	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.017	-0.003	14.963	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.922	-0.938	17.349	-0.220	-0.220	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.012	17.890	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.085	-0.051	10.168	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.005	0.005	12.981	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.958	0.998	13.117	0.510	0.510	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.809	0.884	8.648	1.177	1.177	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.049	-0.003	9.694	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.029	-0.003	12.657	0.051	0.051	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.873	0.941	9.875	0.530	0.530	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.004	0.000	9.438	0.042	0.042	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.010	-0.005	12.812	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.938	-0.964	15.727	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.031	-0.013	13.953	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.026	12.826	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.082	-0.042	16.283	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.025	0.011	19.265	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.058	-0.005	15.403	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.881	-0.919	19.478	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.786	0.878	18.899	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.035	-0.003	20.656	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	-0.009	15.093	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.009	0.008	18.382	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.016	0.002	15.496	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.011	0.009	16.205	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.012	-0.016	15.846	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.066	0.007	12.985	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.046	0.015	16.647	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.063	-0.028	15.921	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.086	0.053	15.010	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.023	-0.024	14.880	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.064	0.045	14.474	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.028	0.004	12.060	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.011	0.009	12.104	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.040	-0.017	13.026	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.032	-0.030	15.444	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.004	0.000	10.033	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.009	0.008	14.191	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.037	15.856	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.022	0.006	16.336	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.019	0.009	18.393	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.771	-0.869	19.209	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.055	-0.025	22.013	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.818	0.897	20.087	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.015	0.020	20.865	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.007	0.009	20.452	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.034	0.031	20.255	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.020	0.001	22.126	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.032	-0.015	23.065	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.063	-0.012	19.904	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.051	19.996	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.039	0.013	19.362	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.030	-0.011	19.722	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.043	-0.018	19.266	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.001	0.002	18.020	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.019	0.013	16.012	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.047	0.030	19.982	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.832	0.914	21.379	0.074	0.074	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.038	-0.014	17.148	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.008	0.004	21.619	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.033	-0.003	17.765	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.010	-0.004	21.554	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.029	-0.019	20.349	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.802	-0.884	15.792	-0.279	-0.279	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.008	-0.041	14.621	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.022	16.812	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.003	0.014	19.411	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.011	-0.012	21.019	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.019	-0.003	23.207	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.049	0.019	19.932	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.007	0.019	23.814	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.014	-0.016	25.260	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.827	0.926	26.866	0.061	0.061	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.024	-0.006	23.080	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.007	0.003	26.850	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.034	0.032	29.604	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.006	-0.027	31.221	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.032	0.020	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.897	0.923	30.445	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.031	0.026	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.018	-0.018	28.437	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.804	-0.874	30.112	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.020	-0.006	25.780	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.036	-0.012	23.689	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.030	-0.011	25.904	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.011	0.003	28.612	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.035	0.002	23.228	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.047	0.044	25.115	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.896	0.940	22.081	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.008	0.010	24.417	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.008	-0.044	24.313	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.034	0.001	24.061	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.922	-0.956	25.375	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.800	-0.873	28.223	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.030	-0.023	24.343	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.028	-0.014	26.413	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.042	-0.015	28.402	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.036	-0.027	28.216	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.069	0.057	28.352	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.062	-0.029	23.291	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.041	-0.011	21.989	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.069	0.030	24.554	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.840	0.883	25.809	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.020	0.015	25.264	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.003	0.012	23.856	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.018	0.001	24.801	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.037	0.013	21.333	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.851	-0.919	21.096	0.091	0.091	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.904	0.929	22.685	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.038	-0.003	18.161	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.036	0.006	14.623	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.934	-0.947	18.918	0.128	0.128	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.804	-0.885	21.886	0.076	0.076	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.025	-0.015	19.273	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.018	-0.008	17.917	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.005	0.006	20.471	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.011	0.012	23.512	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.015	-0.021	20.197	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.854	0.903	20.868	-0.197	-0.197	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.930	-0.960	23.914	0.081	0.081	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.027	-0.020	23.347	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.018	-0.003	22.719	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.006	-0.006	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.004	0.007	27.629	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.041	-0.012	28.720	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.070	0.022	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.856	0.906	25.509	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.037	0.026	28.810	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.000	0.010	25.825	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.018	0.022	25.047	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.008	-0.012	26.016	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.024	-0.023	29.174	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.831	0.906	20.262	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.842	0.919	26.627	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.003	0.002	27.667	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.022	-0.018	28.086	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.036	-0.009	23.717	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.836	-0.921	27.266	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.004	0.002	30.247	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.025	-0.023	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.916	0.968	30.773	0.047	0.047	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.030	0.005	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.015	-0.032	36.680	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.058	0.007	39.842	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.009	-0.005	41.719	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.833	-0.879	38.337	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.002	0.006	37.278	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.021	0.009	38.258	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.021	-0.004	40.217	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.007	-0.004	32.460	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.900	-0.958	36.266	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.032	-0.011	37.536	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.031	-0.019	35.428	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.007	-0.016	31.402	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.029	0.020	34.929	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.001	0.007	37.370	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.039	-0.021	32.216	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.024	0.007	34.052	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.016	-0.003	35.064	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.041	-0.023	37.404	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.062	-0.024	32.727	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.058	0.012	34.153	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.772	-0.891	31.522	0.067	0.067	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.036	0.039	35.035	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.829	-0.891	37.617	0.038	0.038	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.758	-0.855	36.757	0.053	0.053	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.011	0.008	38.247	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.042	-0.026	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.780	0.877	41.764	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.029	0.022	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.039	0.039	42.267	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.923	0.956	43.912	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.853	-0.927	45.086	0.041	0.041	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.771	0.893	45.681	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.757	0.849	39.904	-0.049	-0.049	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.030	0.003	38.009	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.002	0.003	35.850	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.918	0.949	33.996	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.005	-0.011	31.333	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.032	-0.021	29.835	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.013	0.023	27.579	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.839	0.911	28.190	-0.083	-0.083	0.000	0.000	0.000	0.000

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