FMO DATABASE

FMODB ID: MV5KZ

Calculation Name: 5TUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUP

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J5

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3138500.649346
FMO2-HF: Nuclear repulsion	3038979.520356
FMO2-HF: Total energy	-99521.128989
FMO2-MP2: Total energy	-99805.533477

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.
-34.425	-31.32	33.222	-15.544	-20.784	-0.074

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 : -0.042 / q_NPA : -0.013

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	GLU	-1	-0.917	-0.976	2.280	-9.951	-5.172	2.565	-3.045	-4.299	-0.023
4	A	4	ALA	0	-0.002	-0.001	4.414	0.716	0.839	0.000	-0.028	-0.096	0.000
5	A	5	ARG	1	0.808	0.889	8.039	1.065	1.065	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.009	-0.003	10.187	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.811	-0.901	14.019	-0.615	-0.615	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.043	-0.019	16.538	0.109	0.109	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.044	0.026	17.273	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.054	-0.033	18.196	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.014	0.024	18.040	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.084	0.031	14.646	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.802	0.890	18.734	0.404	0.404	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.902	0.942	21.153	0.387	0.387	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.016	0.013	19.877	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.023	0.017	19.175	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.887	-0.970	22.345	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.067	-0.024	25.405	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.001	-0.002	22.191	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.830	0.932	25.040	0.322	0.322	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.834	-0.894	25.949	-0.250	-0.250	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.056	-0.025	28.539	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.033	0.021	23.633	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.041	-0.019	24.737	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.842	-0.910	21.429	-0.334	-0.334	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.024	-0.008	19.818	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.041	0.004	14.938	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.028	-0.016	13.063	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.837	-0.906	12.272	-1.104	-1.104	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.069	-0.035	8.590	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.078	0.014	8.764	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.864	-0.927	9.738	-1.967	-1.967	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.037	-0.026	10.904	0.200	0.200	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.036	-0.015	12.631	0.194	0.194	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.007	0.005	9.962	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	-0.018	13.637	0.182	0.182	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.039	0.022	15.944	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.001	-0.012	18.655	0.083	0.083	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.025	0.021	21.429	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.009	0.004	23.822	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.793	-0.887	27.461	-0.248	-0.248	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.007	-0.012	28.899	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.140	-0.077	30.953	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.013	-0.017	29.800	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.030	-0.002	33.054	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.016	-0.015	32.320	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.019	0.003	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.024	0.015	24.073	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.001	-0.014	23.276	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.047	-0.008	17.253	0.038	0.038	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.011	-0.001	17.515	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.010	15.864	0.090	0.090	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.879	0.928	15.260	0.578	0.578	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.054	0.024	12.792	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.867	-0.931	13.818	-0.812	-0.812	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.060	-0.042	16.026	0.105	0.105	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.079	-0.032	11.117	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.044	0.008	12.015	0.054	0.054	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.018	0.005	7.013	0.145	0.145	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.013	-0.043	8.286	-0.274	-0.274	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.799	0.871	2.481	-5.044	-11.030	15.071	-3.273	-5.813	0.012
62	A	62	CYS	0	-0.020	0.000	4.918	-1.319	-1.203	-0.001	-0.046	-0.069	0.000
63	A	63	ASP	-1	-0.798	-0.856	1.887	-4.611	-1.577	3.722	-3.164	-3.592	-0.019
64	A	64	ARG	1	0.859	0.931	3.884	2.799	3.121	-0.001	-0.035	-0.286	0.000
65	A	65	ASN	0	-0.014	-0.007	5.299	-0.174	-0.210	-0.001	-0.002	0.039	0.000
66	A	66	ILE	0	-0.009	-0.004	4.789	0.123	0.207	-0.001	-0.004	-0.079	0.000
67	A	67	ALA	0	0.037	0.027	8.015	0.046	0.046	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	-0.009	7.743	0.075	0.075	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.112	0.068	11.848	0.029	0.029	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.044	-0.033	12.823	0.065	0.065	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.055	0.013	16.899	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.033	0.000	19.330	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.015	21.567	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.033	-0.040	20.506	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.043	0.037	16.123	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.012	-0.016	19.459	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.820	0.921	22.237	0.235	0.235	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.047	0.038	16.052	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.050	0.021	16.220	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.833	0.895	19.439	0.282	0.282	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.035	-0.003	19.896	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.024	0.045	17.984	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.001	19.969	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.109	-0.072	20.908	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.774	-0.900	21.586	-0.334	-0.334	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.758	-0.822	17.616	-0.334	-0.334	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	0.015	13.234	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.047	-0.019	11.953	0.050	0.050	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.031	0.003	7.120	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	0.002	8.495	0.192	0.192	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.859	0.927	2.705	-1.847	-1.031	0.325	-0.206	-0.935	-0.001
92	A	92	ALA	0	0.014	0.000	4.171	0.958	1.206	-0.001	-0.038	-0.208	0.000
93	A	93	ASP	-1	-0.856	-0.929	1.905	-1.941	-0.305	5.681	-4.634	-2.683	-0.012
94	A	94	ASP	-1	-0.782	-0.904	1.996	-9.653	-11.775	5.862	-1.023	-2.717	-0.031
95	A	95	SER	0	-0.092	-0.034	4.063	-0.488	-0.397	0.001	-0.046	-0.046	0.000
96	A	96	PRO	0	0.004	0.028	7.014	0.251	0.251	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.825	-0.927	8.453	0.165	0.165	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.038	-0.026	10.336	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.017	0.001	8.552	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.039	-0.030	7.110	0.188	0.188	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.014	-0.019	8.523	-0.349	-0.349	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.022	0.021	9.050	0.140	0.140	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.057	-0.042	11.250	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.826	-0.937	12.398	-0.559	-0.559	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.062	-0.038	15.669	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.021	-0.001	19.490	0.031	0.031	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.965	-0.973	21.147	-0.178	-0.178	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.084	-0.062	22.868	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.902	-0.932	20.081	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.753	0.853	19.432	0.289	0.289	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.071	0.041	13.875	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.103	-0.062	15.318	0.054	0.054	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.902	-0.949	10.552	-0.248	-0.248	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.035	-0.022	12.842	0.108	0.108	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.821	-0.893	11.613	-0.158	-0.158	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.061	-0.030	13.256	0.085	0.085	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.874	0.926	13.607	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.025	0.003	10.143	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.106	-0.053	14.724	0.093	0.093	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.930	-0.965	16.506	-0.306	-0.306	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.045	-0.019	17.054	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.922	-0.934	17.036	-0.370	-0.370	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.018	-0.017	16.002	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.948	-0.967	18.528	-0.285	-0.285	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.033	-0.033	19.191	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.002	0.009	23.030	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.033	-0.017	25.397	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.007	-0.003	25.081	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.016	0.001	27.307	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.905	-0.950	28.728	-0.332	-0.332	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.091	-0.049	30.943	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.910	-0.952	33.929	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.022	-0.033	33.081	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.028	0.026	39.225	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.001	-0.018	41.788	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.064	0.031	36.729	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.042	-0.014	39.567	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.809	-0.883	34.708	-0.283	-0.283	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.041	-0.010	37.741	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.029	0.005	37.391	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.004	-0.031	33.569	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.006	-0.003	36.182	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.849	-0.907	38.358	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.076	0.029	36.241	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.045	0.021	34.753	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.705	0.854	38.634	0.163	0.163	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.066	0.034	42.239	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.022	-0.012	39.929	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.879	0.923	38.438	0.192	0.192	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.895	-0.961	42.996	-0.141	-0.141	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.010	-0.011	45.792	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.011	-0.009	42.375	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.050	-0.014	45.319	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.047	-0.022	48.157	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.018	-0.024	48.300	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.906	-0.939	44.760	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.036	-0.031	44.017	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.020	0.017	43.395	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.004	0.001	45.770	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.011	0.002	41.676	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.745	-0.845	45.813	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.024	0.009	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.036	0.002	46.996	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.892	0.931	45.968	0.152	0.152	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.822	-0.890	49.367	-0.117	-0.117	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.029	-0.027	48.099	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.008	0.019	43.933	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.762	0.875	47.244	0.124	0.124	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.030	0.017	42.478	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.014	-0.024	47.806	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.036	-0.012	48.479	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.014	-0.004	50.688	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.047	0.041	51.855	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.923	-0.960	53.550	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.046	-0.015	52.973	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.004	0.006	56.211	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.033	-0.013	55.156	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.006	-0.003	52.753	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.011	-0.022	51.414	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.017	0.030	47.646	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.054	-0.046	49.590	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.037	0.035	44.213	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.800	0.865	48.645	0.126	0.126	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.014	0.005	45.759	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.014	0.008	46.460	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.032	0.014	43.335	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.065	-0.046	44.881	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.030	0.015	41.369	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.819	-0.901	42.539	-0.139	-0.139	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.819	0.907	43.097	0.135	0.135	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.050	0.026	38.483	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.815	-0.880	36.665	-0.234	-0.234	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.016	-0.020	40.006	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.016	0.017	40.572	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.027	0.014	41.275	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.047	-0.020	40.209	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.038	0.006	41.694	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.006	0.022	40.341	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.035	-0.028	42.425	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.002	0.005	44.524	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.931	-0.957	46.079	-0.137	-0.137	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.054	-0.033	46.725	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.046	0.041	43.911	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.013	-0.016	47.184	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.008	0.015	42.237	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.012	0.012	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.052	0.030	39.775	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.044	-0.032	40.454	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.027	0.009	39.922	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.958	0.990	37.381	0.181	0.181	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.015	-0.020	34.357	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.041	0.031	35.264	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.010	-0.020	36.217	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.045	32.809	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.071	0.032	31.582	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.040	-0.006	31.625	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.860	0.934	30.291	0.267	0.267	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.050	0.023	28.518	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.014	-0.018	29.454	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.060	-0.012	28.568	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.057	-0.021	24.056	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.018	0.010	27.480	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.027	-0.009	30.061	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.776	0.888	33.087	0.252	0.252	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.007	-0.011	32.842	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	-0.005	33.277	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.055	-0.030	34.499	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.034	-0.006	35.334	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.023	-0.009	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.010	-0.007	39.543	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.022	-0.013	40.990	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.936	-0.959	40.672	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.007	36.053	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.055	-0.027	33.678	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.030	0.005	36.043	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.000	0.007	30.396	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.029	-0.015	32.726	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.826	-0.909	28.030	-0.418	-0.418	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	0.003	28.042	0.031	0.031	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.056	0.029	26.635	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.030	-0.014	21.279	0.024	0.024	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.003	0.010	22.804	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.009	-0.002	18.604	0.027	0.027	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.033	0.003	19.598	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.028	0.005	21.579	0.068	0.068	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.003	0.001	22.895	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.840	0.905	25.190	0.471	0.471	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.026	0.000	27.334	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.035	0.023	27.654	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.027	32.101	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.055	0.027	35.391	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.023	0.008	37.944	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.853	0.922	41.595	0.151	0.151	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.007	0.002	43.729	0.009	0.009	0.000	0.000	0.000	0.000

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