FMO DATABASE

FMODB ID: MV86Z

Calculation Name: 1T5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5O

Chain ID: A

ChEMBL ID:

UniProt ID: O29877

Base Structure: X-ray

Registration Date: 2023-06-22

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	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5255767.454812
FMO2-HF: Nuclear repulsion	5124011.718422
FMO2-HF: Total energy	-131755.73639
FMO2-MP2: Total energy	-132142.094018

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-5.854	0.148	1.481	-3.076	-4.407	0.006

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	4	ARG	1	0.890	0.937	3.804	1.853	4.785	-0.009	-1.607	-1.317	0.007
4	A	5	SER	0	-0.035	-0.060	6.162	-0.122	-0.122	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.037	-0.018	8.430	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.061	-0.033	8.449	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.017	0.015	12.246	0.115	0.115	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.905	-0.951	11.869	-0.875	-0.875	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.953	-0.962	14.474	-0.295	-0.295	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.012	-0.006	17.918	0.042	0.042	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.029	-0.012	15.736	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.832	0.927	12.080	0.348	0.348	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.018	-0.005	11.882	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.004	0.014	5.634	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.776	-0.876	10.095	0.228	0.228	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.090	0.024	10.912	0.041	0.041	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.109	-0.069	12.963	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.782	0.871	14.014	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.009	0.048	8.978	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.025	-0.035	12.365	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.985	-0.990	12.842	0.285	0.285	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.877	0.933	12.826	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.041	0.042	5.848	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.861	-0.935	9.926	0.074	0.074	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.031	0.028	8.729	0.054	0.054	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.039	-0.015	11.575	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.832	-0.921	14.680	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.087	-0.020	17.170	0.041	0.041	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.831	0.873	19.814	0.024	0.024	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.004	0.001	22.587	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.055	0.015	23.912	0.008	0.008	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.932	-0.967	24.974	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.805	-0.886	21.836	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.033	0.023	18.679	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.020	0.011	21.228	0.022	0.022	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.895	-0.945	23.528	0.086	0.086	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.016	0.017	17.888	0.022	0.022	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.009	-0.001	19.221	0.035	0.035	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.837	0.899	20.624	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.821	0.923	18.188	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.058	-0.028	18.571	0.023	0.023	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.031	-0.007	15.839	0.044	0.044	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.045	0.028	14.060	0.054	0.054	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.790	0.877	12.825	-0.554	-0.554	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.054	0.028	14.256	0.057	0.057	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.023	0.001	15.922	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.050	0.022	13.811	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.032	0.039	12.832	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.019	-0.031	14.295	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.852	-0.907	17.738	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.032	0.007	14.787	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.015	-0.014	16.785	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.001	-0.006	18.121	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.001	-0.002	19.513	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.052	-0.005	14.135	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.022	0.014	19.751	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.026	0.002	22.442	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.021	0.015	21.567	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.020	-0.011	21.122	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.012	0.001	23.580	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.020	-0.021	26.810	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.793	0.881	23.313	0.180	0.180	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.840	-0.898	26.843	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.815	0.893	27.712	0.075	0.075	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.787	-0.903	30.666	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.008	0.009	31.413	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.033	-0.011	35.252	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.844	-0.939	38.381	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.013	0.004	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.870	-0.936	36.878	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.983	-0.981	38.359	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.017	0.004	30.892	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.853	0.915	33.891	0.074	0.074	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.874	-0.920	34.684	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.014	-0.016	30.605	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.008	0.011	29.040	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.934	0.971	31.034	0.049	0.049	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.846	0.934	33.253	0.039	0.039	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.006	0.005	28.574	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.003	-0.011	28.309	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.914	-0.954	29.323	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.059	-0.032	27.428	0.008	0.008	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.039	0.022	24.004	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.020	0.024	26.588	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.083	-0.049	28.066	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.051	-0.037	25.434	0.011	0.011	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.851	0.917	21.279	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.026	0.018	27.533	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.013	0.000	29.025	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.022	0.002	23.713	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.064	0.023	25.352	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.009	-0.008	20.265	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.014	0.026	21.674	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.001	-0.011	22.784	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.001	-0.004	23.114	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.037	0.021	21.711	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.044	-0.014	22.514	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.924	-0.978	25.336	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.856	0.930	20.959	0.094	0.094	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.010	0.020	23.275	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.000	-0.001	25.269	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.056	-0.013	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.007	-0.010	26.848	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.046	0.025	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.034	-0.029	29.517	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.841	0.927	31.379	0.094	0.094	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.015	0.003	32.864	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.899	-0.965	33.735	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.053	-0.058	34.879	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.033	0.005	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.931	-0.967	30.398	-0.143	-0.143	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.844	-0.875	29.570	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.011	0.006	29.640	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.876	0.941	27.213	0.118	0.118	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.849	-0.923	24.446	-0.240	-0.240	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.019	-0.013	24.851	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.027	0.002	25.328	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.012	-0.021	18.714	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.912	0.962	20.455	0.192	0.192	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.837	-0.913	20.966	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.012	-0.013	19.097	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.922	-0.975	16.330	-0.439	-0.439	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.762	0.883	16.134	0.137	0.137	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.061	-0.022	17.542	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.014	0.002	13.073	0.025	0.025	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.742	-0.853	12.130	-0.881	-0.881	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.803	-0.907	13.846	-0.177	-0.177	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.771	-0.916	12.677	0.077	0.077	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.027	-0.007	8.385	0.033	0.033	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.965	-0.984	11.173	-0.311	-0.311	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.834	0.912	13.811	0.103	0.103	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.033	-0.020	10.652	0.042	0.042	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.921	0.977	9.197	0.937	0.937	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.859	0.937	12.410	0.156	0.156	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.070	-0.031	15.495	0.042	0.042	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.022	0.013	13.573	0.033	0.033	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.888	-0.946	14.622	-0.154	-0.154	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.101	-0.051	16.687	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.001	-0.022	18.129	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.015	0.015	16.017	0.020	0.020	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.929	-0.962	17.970	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.143	-0.071	21.032	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.005	0.007	17.180	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.869	-0.928	21.008	0.049	0.049	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.888	-0.949	21.062	0.115	0.115	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.018	-0.007	20.996	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.747	-0.844	20.870	0.120	0.120	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.072	-0.036	20.256	0.027	0.027	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.010	-0.011	17.986	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.015	0.007	19.212	0.029	0.029	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.001	-0.020	15.795	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.052	-0.068	18.836	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.067	-0.014	18.407	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.045	-0.009	11.100	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.004	0.017	14.213	0.011	0.011	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.067	0.023	10.177	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.810	0.882	2.888	-8.998	-6.902	1.465	-1.116	-2.445	0.001
158	A	159	LEU	0	-0.027	-0.005	7.321	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.078	-0.021	9.165	-0.216	-0.216	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.027	-0.011	10.017	-0.148	-0.148	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.016	0.043	9.349	0.128	0.128	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.801	-0.925	4.347	-0.179	-0.176	-0.001	-0.016	0.014	0.000
163	A	164	TRP	0	-0.037	0.000	5.642	-0.189	-0.189	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.021	-0.012	7.251	0.198	0.198	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.018	-0.006	10.280	-0.116	-0.116	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.002	-0.009	13.935	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.002	-0.012	10.667	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.055	0.047	10.009	0.037	0.037	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.041	-0.027	11.045	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.013	0.002	12.565	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.761	0.850	5.759	-1.447	-1.447	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.040	0.015	10.264	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.006	0.011	12.559	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.004	-0.003	11.353	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.959	-0.973	10.175	-0.565	-0.565	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.070	-0.040	12.576	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.050	-0.024	15.435	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.779	0.917	16.961	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.840	-0.915	16.746	0.219	0.219	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.016	0.010	15.588	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.740	0.872	15.811	-0.154	-0.154	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.006	-0.009	14.280	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.032	-0.012	17.222	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.025	-0.001	16.593	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.030	0.003	18.723	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.819	-0.900	19.886	0.240	0.240	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.068	-0.045	20.245	0.025	0.025	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.759	0.853	22.168	-0.179	-0.179	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.011	-0.009	24.852	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.015	-0.013	21.079	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.072	-0.024	19.945	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.056	0.015	16.478	0.029	0.029	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.058	0.045	15.468	0.069	0.069	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.019	-0.012	15.781	0.045	0.045	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.850	0.925	15.390	-0.328	-0.328	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.020	-0.010	11.767	0.039	0.039	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.008	0.006	10.763	0.172	0.172	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.018	-0.004	11.438	0.048	0.048	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.050	0.028	4.743	0.030	0.101	-0.001	-0.003	-0.066	0.000
200	A	201	GLU	-1	-0.698	-0.845	6.509	1.543	1.543	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.015	0.011	6.845	0.206	0.206	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.032	-0.019	8.887	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.974	-0.976	4.056	1.433	1.539	0.000	-0.038	-0.068	0.000
204	A	205	ASP	-1	-0.776	-0.858	3.438	2.775	3.569	0.027	-0.296	-0.525	-0.002
205	A	206	GLY	0	-0.034	-0.005	5.764	-0.221	-0.221	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.027	-0.012	9.038	-0.135	-0.135	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.875	-0.931	11.267	0.391	0.391	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.013	-0.018	13.406	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.062	-0.017	15.862	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.025	-0.011	18.541	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.015	-0.003	20.117	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.022	-0.027	22.894	0.008	0.008	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.690	-0.850	23.991	0.214	0.214	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.020	-0.013	26.117	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.056	-0.018	27.001	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.081	0.034	25.653	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.001	0.007	28.108	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.021	-0.021	30.176	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.048	0.013	25.934	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.005	0.033	26.981	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.014	0.006	30.345	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.818	0.895	31.135	-0.116	-0.116	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.014	0.019	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.062	-0.029	25.776	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.035	-0.019	23.912	0.013	0.013	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.782	-0.863	23.965	0.117	0.117	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.750	0.830	22.222	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.037	-0.011	22.252	0.020	0.020	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.034	0.030	17.751	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.032	-0.003	18.843	0.040	0.040	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.036	0.020	18.106	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.033	-0.031	18.891	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.893	-0.954	20.668	0.177	0.177	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.866	0.910	22.699	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.034	0.006	23.804	0.005	0.005	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.031	-0.006	27.547	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.841	0.901	31.315	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.838	-0.902	33.990	0.043	0.043	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.051	-0.040	31.565	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.044	0.026	24.970	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.009	-0.002	27.238	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.024	-0.001	20.894	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.897	0.946	21.599	-0.191	-0.191	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.012	0.013	23.703	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.026	0.009	25.837	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.001	-0.007	24.070	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.003	0.009	25.886	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.005	0.008	29.491	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.021	0.006	24.695	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.032	-0.025	27.948	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.035	-0.013	29.182	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.021	-0.003	30.354	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.069	0.021	28.131	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.813	0.907	30.219	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.050	-0.024	33.016	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.092	-0.060	32.084	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.076	-0.028	33.248	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.015	0.005	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.016	0.004	26.013	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.040	0.011	25.316	0.015	0.015	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.027	-0.006	21.833	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.007	0.004	21.731	0.018	0.018	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.003	0.006	17.314	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.005	-0.028	18.747	0.026	0.026	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.032	0.023	17.882	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.902	0.922	20.151	0.048	0.048	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.042	-0.023	21.587	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.004	0.018	21.069	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.057	-0.034	23.468	0.008	0.008	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.823	-0.908	26.861	0.026	0.026	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.060	0.001	29.978	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.909	-0.947	32.534	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.835	0.935	33.395	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.019	-0.018	34.870	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.039	-0.013	34.224	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.862	0.918	35.205	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.858	-0.914	36.058	0.028	0.028	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.050	-0.008	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.005	0.005	34.016	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.055	-0.026	30.497	0.003	0.003	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.830	-0.884	28.466	0.089	0.089	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.828	-0.925	31.228	0.093	0.093	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.810	0.883	25.396	-0.122	-0.122	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.027	0.001	28.506	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.889	0.912	30.867	-0.070	-0.070	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.951	-0.989	29.950	0.105	0.105	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.817	-0.908	26.694	0.149	0.149	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.002	-0.006	28.668	0.007	0.007	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.095	-0.037	31.357	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.011	-0.016	30.591	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	292	CYM	-1	-0.758	-0.818	26.804	0.182	0.182	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.039	0.042	25.823	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.952	0.955	26.673	-0.109	-0.109	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.886	0.950	29.949	-0.130	-0.130	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.029	-0.020	31.724	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.030	-0.022	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.027	0.027	34.181	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.017	0.009	36.910	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.075	0.036	37.732	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.017	-0.001	39.359	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.001	0.018	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.976	0.988	39.421	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.009	-0.008	33.739	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.093	-0.025	36.023	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.049	-0.056	28.891	0.008	0.008	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.063	0.053	31.078	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.023	0.010	26.789	0.010	0.010	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.011	-0.015	23.511	0.015	0.015	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.774	-0.884	27.786	0.118	0.118	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.007	0.009	28.653	0.004	0.004	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.029	0.005	28.198	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.020	0.018	30.320	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.047	0.004	29.315	0.004	0.004	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.914	-0.949	32.029	0.055	0.055	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.041	-0.013	30.933	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.008	0.009	26.517	0.009	0.009	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.016	0.016	27.404	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.007	-0.007	25.693	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.025	0.000	24.216	0.012	0.012	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.025	0.029	18.754	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.028	0.005	20.239	0.008	0.008	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.748	-0.878	18.278	-0.037	-0.037	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.050	-0.037	19.748	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.015	0.015	22.305	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.009	0.016	22.572	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.064	-0.030	24.661	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.072	0.029	27.274	0.007	0.007	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.027	0.032	30.428	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.003	-0.008	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.041	-0.019	28.989	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.831	-0.906	33.367	0.016	0.016	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.053	-0.023	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.044	-0.055	31.676	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.031	0.039	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.004	-0.003	30.483	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.952	0.988	32.546	0.007	0.007	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.018	-0.014	26.641	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.001	0.013	25.251	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.884	0.953	28.030	0.046	0.046	0.000	0.000	0.000	0.000
340	A	341	PHE	0	0.020	0.021	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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