FMO DATABASE

FMODB ID: 76YRK

Calculation Name: 2H1Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56S05

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4693467.886677
FMO2-HF: Nuclear repulsion	4570618.285638
FMO2-HF: Total energy	-122849.601039
FMO2-MP2: Total energy	-123200.686848

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.226	-8.538	10.756	-4.551	-5.893	-0.017

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.064

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	2	GLN	0	0.015	0.009	3.463	-1.400	0.077	-0.001	-0.868	-0.608	0.001
4	A	3	TYR	0	0.080	0.046	5.826	0.696	0.696	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.006	0.026	9.310	0.114	0.114	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.024	-0.011	12.908	0.011	0.011	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.025	-0.017	15.846	0.026	0.026	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.034	0.000	18.910	0.012	0.012	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.054	0.034	22.486	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.061	0.022	25.557	0.005	0.005	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.030	-0.028	29.101	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.001	0.004	32.256	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.047	-0.025	28.496	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.076	0.032	30.567	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.025	-0.034	32.549	0.004	0.004	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.070	0.040	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.008	-0.008	34.349	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.093	-0.013	30.682	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.083	0.039	28.973	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.884	0.954	29.984	0.054	0.054	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.045	0.020	27.328	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.042	0.018	22.701	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.024	-0.006	27.365	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.950	-1.002	30.684	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.002	0.028	27.492	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	HIS	0	-0.002	-0.002	22.807	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.028	0.002	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.039	0.025	24.102	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.037	0.029	27.205	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.869	0.937	28.670	0.049	0.049	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.932	-0.958	30.870	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.027	-0.013	26.799	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	PHE	0	0.061	0.018	30.777	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.812	-0.885	33.868	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.879	0.941	29.413	0.048	0.048	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.001	-0.002	33.376	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.019	-0.013	35.336	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.011	0.008	38.791	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.068	-0.033	36.738	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.010	-0.022	36.010	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.827	0.935	39.852	0.035	0.035	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.039	0.019	41.176	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.827	-0.899	40.710	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	43	MET	0	0.056	0.051	34.878	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.855	0.925	36.858	0.037	0.037	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.896	0.950	37.913	0.035	0.035	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.056	-0.083	38.752	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.013	0.003	32.877	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.062	-0.029	33.331	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.892	-0.932	37.711	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.939	-0.985	41.274	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.054	-0.033	40.154	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.901	-0.942	44.011	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.018	0.016	42.584	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.083	-0.053	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.957	0.980	38.726	0.045	0.045	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.823	-0.885	41.042	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.001	0.004	38.156	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.001	0.008	37.595	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	TYR	0	0.018	-0.023	38.022	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.005	-0.009	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.004	0.000	33.012	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.025	0.005	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.042	0.025	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.026	-0.022	27.945	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	TYR	0	-0.027	-0.014	26.211	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.024	-0.008	27.212	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.012	0.009	25.902	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.003	-0.021	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.014	-0.008	22.703	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.022	-0.017	23.317	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.022	0.011	21.027	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.020	0.007	16.944	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.030	-0.014	18.800	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.050	-0.024	20.115	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.037	0.030	13.658	0.009	0.009	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.002	0.001	15.526	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.894	0.944	16.146	0.078	0.078	0.000	0.000	0.000	0.000
79	A	78	GLN	0	0.039	0.015	15.202	0.036	0.036	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.014	0.032	11.470	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	ASN	0	0.049	0.020	9.152	0.120	0.120	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.032	-0.028	10.446	0.064	0.064	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.015	-0.004	12.586	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.029	-0.041	11.625	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.845	0.925	8.802	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.030	0.009	9.308	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.009	-0.003	8.692	0.104	0.104	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.013	-0.011	11.387	0.107	0.107	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.013	0.005	14.726	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.015	0.004	17.525	0.031	0.031	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.014	0.017	20.359	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.053	-0.024	23.520	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.034	-0.076	26.734	0.009	0.009	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.068	-0.013	28.573	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.008	-0.002	25.707	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.755	-0.874	24.718	-0.136	-0.136	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.017	0.010	25.171	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.015	-0.009	24.348	0.006	0.006	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.028	0.026	20.998	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.026	0.006	21.803	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.081	-0.061	23.999	0.006	0.006	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.014	-0.010	20.340	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.027	0.034	19.587	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.010	0.016	20.662	0.012	0.012	0.000	0.000	0.000	0.000
105	A	104	ALA	0	-0.027	0.009	23.378	0.012	0.012	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.023	-0.022	26.322	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.888	-0.924	27.301	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.037	0.019	28.630	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.804	-0.924	29.781	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.907	0.949	32.371	0.044	0.044	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.055	0.044	29.397	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.029	0.036	31.408	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.937	0.969	33.512	0.041	0.041	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.012	0.016	31.885	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.007	-0.026	30.867	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.013	-0.001	34.185	0.003	0.003	0.000	0.000	0.000	0.000
117	A	116	GLN	0	-0.001	-0.008	37.539	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.857	0.919	32.431	0.084	0.084	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.022	0.008	37.372	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.922	0.963	38.629	0.042	0.042	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.023	-0.021	40.693	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	MET	0	0.035	0.031	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.030	-0.039	41.360	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.929	-0.973	44.045	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.046	-0.016	44.030	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	CYS	0	-0.038	0.014	43.770	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.035	0.025	46.549	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.068	-0.037	49.450	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.932	0.969	49.106	0.038	0.038	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.888	-0.932	50.220	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.012	0.003	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.014	-0.007	43.847	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	MET	0	0.029	0.014	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.005	0.021	40.654	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.027	-0.007	35.938	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.051	0.025	38.135	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.019	-0.029	34.662	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.071	-0.049	36.522	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.051	0.037	37.773	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.015	-0.019	36.819	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.878	-0.941	32.979	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.843	-0.933	35.687	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.059	-0.035	38.553	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.023	0.009	38.038	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.032	0.022	37.286	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.014	-0.018	40.589	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.032	-0.009	43.833	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	CYS	0	-0.018	-0.007	42.620	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	GLN	0	0.011	0.014	41.523	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.890	0.971	45.837	0.037	0.037	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.058	-0.035	47.786	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.939	0.960	48.370	0.029	0.029	0.000	0.000	0.000	0.000
153	A	152	ASN	0	0.020	0.004	48.400	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.032	0.026	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	TRP	0	0.011	0.000	40.979	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.001	0.001	37.167	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.049	0.027	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.076	-0.038	31.837	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.094	0.035	30.748	0.006	0.006	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.010	-0.005	28.622	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.072	0.045	27.855	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.004	-0.015	29.042	0.003	0.003	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.071	-0.028	30.121	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.036	0.045	31.471	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.015	0.006	32.840	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.013	0.011	34.325	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.029	0.013	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.013	-0.005	39.791	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.056	0.016	41.638	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.013	0.010	45.280	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.995	0.992	47.548	0.039	0.039	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.921	-0.955	48.936	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.892	-0.962	49.805	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	173	LEU	0	0.005	0.014	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.906	0.963	47.611	0.033	0.033	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.021	-0.030	49.546	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.016	-0.009	45.738	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.906	-0.960	47.378	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.028	-0.013	48.818	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.049	0.023	49.114	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.021	0.002	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.920	0.956	45.609	0.032	0.032	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.970	-0.978	46.948	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.069	-0.017	43.779	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.002	0.009	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.064	-0.028	41.515	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.916	0.955	37.228	0.052	0.052	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.913	0.948	35.235	0.062	0.062	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.018	0.005	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.013	0.017	39.585	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.025	0.005	41.026	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.026	-0.024	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.943	-0.962	40.191	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	193	MET	0	-0.015	-0.022	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.019	-0.002	42.751	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.007	-0.018	39.976	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.019	-0.014	41.311	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.002	-0.028	36.795	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.021	0.080	32.616	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	CYS	0	-0.016	0.022	37.082	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.089	0.025	40.531	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.005	-0.010	43.489	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.009	0.008	38.083	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.953	-0.978	42.145	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.026	-0.001	43.590	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.050	-0.012	38.322	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.000	0.007	39.281	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	PHE	0	0.047	0.021	40.088	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LYS	1	1.000	0.986	41.687	0.037	0.037	0.000	0.000	0.000	0.000
210	A	209	PHE	0	0.002	-0.001	33.858	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	GLN	0	0.031	0.014	37.100	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.951	-0.966	37.688	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.053	-0.037	37.687	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.011	-0.004	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.862	-0.937	34.122	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.927	0.985	36.101	0.040	0.040	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.096	-0.055	33.683	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.028	0.000	29.078	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.904	0.955	28.369	0.054	0.054	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.878	-0.948	27.383	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.899	0.942	22.868	0.044	0.044	0.000	0.000	0.000	0.000
222	A	221	PHE	0	-0.005	0.001	20.983	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.089	-0.068	16.748	0.021	0.021	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.030	0.025	14.910	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.828	-0.883	16.397	-0.242	-0.242	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.047	-0.028	18.039	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	226	ILE	0	0.008	0.002	18.217	0.014	0.014	0.000	0.000	0.000	0.000
228	A	227	SER	0	0.010	0.023	21.907	0.006	0.006	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.020	-0.054	25.469	0.008	0.008	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.017	0.011	27.495	0.004	0.004	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.042	-0.042	28.110	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	ASN	0	-0.061	-0.049	23.562	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.880	-0.923	23.922	-0.106	-0.106	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.003	-0.007	20.067	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	TYR	0	-0.081	-0.062	21.991	0.020	0.020	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.047	0.014	20.816	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	236	ASN	0	0.036	0.007	22.817	0.011	0.011	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.874	0.931	26.318	0.044	0.044	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.024	0.019	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.984	0.990	27.766	0.079	0.079	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.043	0.031	27.269	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.034	-0.008	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.882	-0.929	32.188	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.008	-0.019	27.546	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.039	-0.032	27.867	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.077	-0.046	31.307	0.004	0.004	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.030	0.011	33.362	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.002	0.001	28.760	0.009	0.009	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.008	0.002	32.855	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.012	0.003	35.933	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.016	-0.004	33.993	0.005	0.005	0.000	0.000	0.000	0.000
252	A	251	PRO	0	-0.005	-0.002	33.676	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.004	0.000	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.864	0.922	28.428	0.104	0.104	0.000	0.000	0.000	0.000
255	A	254	TYR	0	0.008	-0.004	21.852	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	255	GLN	0	0.055	0.004	24.362	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.830	-0.906	24.400	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.032	0.006	22.391	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.014	0.030	19.232	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.951	0.967	19.424	0.093	0.093	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.038	-0.004	20.235	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.007	-0.029	16.853	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	262	ASN	0	0.021	0.060	15.356	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.923	-0.965	14.327	-0.288	-0.288	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.769	0.877	12.136	0.326	0.326	0.000	0.000	0.000	0.000
266	A	265	VAL	0	-0.014	0.009	9.306	-0.160	-0.160	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.823	-0.924	6.695	-1.623	-1.623	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.061	-0.028	8.961	0.260	0.260	0.000	0.000	0.000	0.000
269	A	268	PHE	0	-0.011	-0.004	11.366	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.038	0.012	10.370	0.040	0.040	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.782	-0.892	15.530	-0.159	-0.159	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.002	0.007	16.829	0.015	0.015	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.042	0.009	20.379	0.016	0.016	0.000	0.000	0.000	0.000
274	A	273	CYS	0	-0.048	-0.013	24.023	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	274	GLY	0	0.048	0.033	26.494	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.049	-0.042	23.970	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.026	0.011	24.946	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	277	LEU	0	0.002	-0.008	22.027	0.007	0.007	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.918	0.967	19.262	0.180	0.180	0.000	0.000	0.000	0.000
280	A	279	GLY	0	-0.060	-0.029	21.931	0.004	0.004	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.027	-0.026	24.992	0.006	0.006	0.000	0.000	0.000	0.000
282	A	281	ASN	0	0.091	0.038	18.936	0.026	0.026	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.901	0.981	20.246	0.158	0.158	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.886	0.936	23.052	0.106	0.106	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.059	-0.024	22.677	0.010	0.010	0.000	0.000	0.000	0.000
286	A	285	SER	0	-0.025	-0.047	17.179	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	286	ASN	0	-0.028	-0.013	17.377	0.018	0.018	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.858	0.948	12.196	0.478	0.478	0.000	0.000	0.000	0.000
289	A	288	PRO	0	0.031	0.020	12.135	0.041	0.041	0.000	0.000	0.000	0.000
290	A	289	THR	0	0.003	-0.006	14.428	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	290	ILE	0	0.047	0.038	12.323	0.049	0.049	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.037	-0.023	16.459	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.004	0.003	17.131	0.011	0.011	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.040	0.009	20.264	0.007	0.007	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.973	-0.961	23.015	-0.099	-0.099	0.000	0.000	0.000	0.000
296	A	295	ASN	0	0.038	-0.024	22.590	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	296	LYS	1	1.006	1.014	21.662	0.123	0.123	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.042	0.016	19.582	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.072	-0.047	18.028	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.893	-0.961	17.022	-0.147	-0.147	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.934	-0.955	15.168	-0.241	-0.241	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.049	-0.033	13.558	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	302	ILE	0	-0.020	-0.018	12.024	-0.081	-0.081	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.907	-0.946	11.477	-0.212	-0.212	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.004	0.007	6.792	-0.065	-0.065	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.057	-0.038	7.271	-0.256	-0.256	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.961	-0.980	6.649	-0.192	-0.192	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.967	-0.969	7.211	-0.153	-0.153	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.103	-0.062	3.769	-0.277	0.077	0.004	-0.082	-0.276	0.000
310	A	309	VAL	0	-0.047	-0.016	2.107	-5.045	-7.188	10.753	-3.601	-5.009	-0.018

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)