FMO DATABASE

FMODB ID: MV8LZ

Calculation Name: 2ORY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ORY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5DRN8

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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5539734.157531
FMO2-HF: Nuclear repulsion	5406317.091462
FMO2-HF: Total energy	-133417.066069
FMO2-MP2: Total energy	-133804.139836

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.
-30.078	-27.637	9.169	-6.667	-4.945	-0.072

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 : -0.089 / q_NPA : -0.059

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	THR	0	-0.009	-0.034	3.841	-0.273	1.145	-0.011	-0.702	-0.706	0.003
4	A	5	LYS	1	0.964	0.964	6.479	-0.654	-0.654	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.852	-0.922	9.060	0.591	0.591	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.049	0.015	6.316	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.016	0.024	7.706	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.012	-0.020	9.515	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.004	0.031	12.448	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.064	0.030	10.730	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.038	0.007	12.038	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.065	-0.051	15.338	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.041	-0.050	15.981	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.010	0.042	16.059	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.053	-0.051	18.004	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.089	-0.087	20.799	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.001	-0.007	18.293	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.021	0.008	23.311	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.065	-0.023	26.074	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.014	-0.005	27.909	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.079	-0.045	28.052	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.025	-0.009	31.794	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.042	0.006	35.496	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.018	-0.006	38.382	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.043	0.010	35.955	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.868	0.912	34.517	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.843	0.920	34.181	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.025	-0.017	31.992	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.053	0.050	29.112	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.868	-0.932	27.894	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.015	0.009	27.097	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.002	-0.006	24.036	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.020	0.006	23.355	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.931	0.967	22.975	0.035	0.035	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.832	0.918	21.178	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.023	-0.011	19.198	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.889	0.937	18.002	0.101	0.101	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.916	-0.951	18.094	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.068	0.033	15.784	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.051	-0.028	13.639	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.939	0.981	13.335	0.110	0.110	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.080	-0.059	13.626	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.006	0.003	11.264	0.027	0.027	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.900	0.937	6.721	-0.527	-0.527	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.002	0.008	5.833	-0.315	-0.315	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.107	-0.061	6.913	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.004	-0.003	7.673	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.878	-0.917	1.810	-29.236	-28.213	9.180	-5.965	-4.239	-0.075
49	A	50	ASP	-1	-0.826	-0.905	6.597	-0.797	-0.797	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.828	-0.906	9.951	-0.287	-0.287	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.058	0.029	9.653	0.167	0.167	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.828	-0.911	15.005	-0.158	-0.158	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.023	-0.003	18.734	0.021	0.021	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.017	-0.013	20.951	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.051	-0.031	23.613	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.001	0.028	24.683	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.036	-0.014	24.402	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.014	-0.005	26.415	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.002	-0.016	28.917	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.056	-0.018	31.091	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.003	-0.017	32.745	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.012	0.001	35.580	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.004	-0.004	39.074	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.023	-0.006	40.929	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.013	0.022	39.214	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.090	0.032	34.045	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.017	0.025	34.363	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.030	-0.017	34.650	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.790	-0.878	31.739	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.018	-0.015	29.585	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.095	-0.017	22.986	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.005	0.025	24.689	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.053	-0.009	18.512	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.008	-0.009	21.027	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.018	0.000	15.851	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.040	0.022	17.831	0.035	0.035	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.816	0.914	9.188	0.452	0.452	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.803	0.885	15.155	0.297	0.297	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.010	0.012	15.630	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.009	-0.015	14.505	0.036	0.036	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.944	-0.968	16.657	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.028	-0.016	19.417	0.019	0.019	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.873	-0.947	13.055	0.035	0.035	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.010	-0.014	17.084	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.021	0.026	14.108	0.036	0.036	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.023	-0.004	17.472	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.025	0.020	18.573	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.034	-0.032	20.550	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.918	0.976	23.153	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.010	-0.001	25.117	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.034	-0.033	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.072	0.019	28.042	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.038	0.019	24.623	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.045	0.023	26.964	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.002	0.014	29.061	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.004	-0.005	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.014	0.001	32.507	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.908	-0.948	35.804	0.038	0.038	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.054	-0.026	28.974	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.006	0.013	31.757	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.023	-0.056	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.065	-0.033	37.961	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.816	-0.867	36.765	0.045	0.045	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.050	0.011	39.353	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.018	-0.001	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.029	0.019	36.976	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.011	0.019	39.987	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.007	0.013	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.053	-0.043	38.649	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.816	0.894	40.457	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.896	0.956	39.970	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.001	-0.026	31.658	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.063	-0.048	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.030	-0.008	34.258	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.127	0.100	35.703	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.073	-0.040	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.017	0.000	37.173	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.853	-0.930	40.532	0.043	0.043	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.020	0.027	43.228	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.865	0.936	39.775	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.015	-0.016	41.967	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.021	0.036	35.993	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.918	0.950	38.381	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.052	0.038	34.205	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.038	0.039	35.436	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.786	-0.890	37.465	0.034	0.034	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.063	-0.044	36.139	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.059	0.018	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.033	-0.008	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.011	-0.034	36.375	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.049	0.032	33.164	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.026	0.012	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.837	0.922	32.712	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.087	-0.047	33.783	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.034	0.007	28.126	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.033	-0.030	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.888	0.938	33.202	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.027	0.011	30.357	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.820	0.894	32.955	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.030	0.017	29.442	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.955	0.972	31.824	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.064	0.008	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.014	0.001	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.059	-0.003	28.161	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.050	0.028	25.103	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.043	0.002	28.031	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.889	-0.934	29.650	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.024	-0.022	32.873	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.832	0.921	31.971	0.031	0.031	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.027	0.004	32.263	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.056	0.030	25.466	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.014	0.006	29.130	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.051	0.024	31.221	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.045	0.021	24.488	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.040	0.020	24.433	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.052	-0.033	27.922	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.854	-0.890	30.990	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.811	0.901	23.227	0.063	0.063	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.049	-0.035	24.014	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.062	0.047	27.358	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.024	-0.042	30.451	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.887	-0.951	31.473	0.026	0.026	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.000	0.034	27.892	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.883	0.952	21.836	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.044	-0.028	21.446	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.894	0.960	14.763	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.003	-0.003	18.845	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.064	-0.015	15.843	0.038	0.038	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.005	0.001	17.757	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.036	0.021	16.310	0.031	0.031	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.060	0.009	19.011	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.059	0.062	19.925	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.023	0.017	21.880	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.907	0.958	25.357	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.038	0.016	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.027	0.046	22.924	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.002	0.001	23.890	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.032	-0.013	27.147	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.004	-0.004	22.211	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.026	0.017	23.874	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.025	-0.039	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.048	-0.038	25.187	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.027	0.000	23.506	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.030	0.024	25.448	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.040	-0.017	28.374	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.036	-0.023	25.206	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.941	0.959	25.130	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.758	-0.864	28.715	0.064	0.064	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.098	-0.034	31.654	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.016	-0.010	26.766	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.017	0.021	31.660	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.080	-0.037	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.892	0.930	34.742	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.047	0.024	27.710	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.043	0.036	28.413	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.048	0.007	28.780	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.076	-0.039	27.125	0.014	0.014	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.022	-0.003	22.965	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.799	-0.901	19.621	0.114	0.114	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.058	-0.018	20.558	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.023	0.021	17.558	0.020	0.020	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.082	-0.068	19.155	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.042	0.014	13.677	0.021	0.021	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.066	0.004	17.808	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.056	-0.001	14.403	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.026	-0.019	20.414	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.030	0.016	23.371	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.031	0.001	26.008	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.040	-0.033	29.296	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.051	0.028	30.296	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.020	-0.004	32.184	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.016	-0.022	34.970	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.005	0.000	35.407	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.784	-0.883	35.382	0.066	0.066	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.004	-0.003	30.936	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.000	-0.007	31.365	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.797	-0.900	30.975	0.098	0.098	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.055	-0.047	32.282	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.023	-0.019	24.286	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.820	-0.915	27.393	0.141	0.141	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.946	-0.962	27.716	0.107	0.107	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.019	0.012	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.055	-0.041	22.846	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.060	0.047	23.454	0.017	0.017	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.888	-0.945	19.988	0.238	0.238	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.103	-0.044	18.653	0.022	0.022	0.000	0.000	0.000	0.000
227	A	228	CYS	0	-0.031	-0.005	19.824	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.042	0.024	15.716	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.871	0.916	18.649	-0.163	-0.163	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.039	0.028	14.903	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.023	-0.027	19.239	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.057	0.033	21.145	0.011	0.011	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.049	0.021	22.254	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.014	0.024	24.926	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.746	-0.832	24.554	0.107	0.107	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.029	-0.008	26.569	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.007	0.011	27.441	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.020	-0.002	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.146	-0.090	28.150	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.023	0.011	31.456	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	TRP	0	0.081	0.013	32.172	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.001	-0.009	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.021	-0.008	36.065	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ASN	0	0.011	-0.004	37.130	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.022	0.018	32.442	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.105	0.062	34.895	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.811	0.907	36.985	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.943	0.974	32.890	-0.094	-0.094	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.038	0.036	33.168	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.905	0.954	35.769	-0.057	-0.057	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.013	-0.029	37.122	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ILE	0	0.014	0.034	29.943	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.006	-0.007	28.759	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.077	-0.036	32.959	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.026	0.009	32.347	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.919	-0.957	34.024	0.066	0.066	0.000	0.000	0.000	0.000
257	A	258	GLN	0	0.018	0.017	29.676	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.002	-0.001	32.469	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.017	-0.014	34.419	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.015	0.041	33.245	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.923	0.948	36.002	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.013	0.008	37.818	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.082	0.039	39.244	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.041	-0.009	42.254	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	TYR	0	0.035	0.033	42.504	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.101	0.028	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.880	0.948	41.323	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.036	-0.025	43.040	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.040	0.032	40.568	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.021	0.017	37.285	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.917	0.952	41.075	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.035	0.029	44.404	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.017	0.040	36.204	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.056	-0.018	40.782	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.042	-0.030	42.583	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.870	-0.934	43.798	0.037	0.037	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.053	-0.031	39.512	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.972	0.983	42.269	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.040	-0.019	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.861	0.931	40.945	-0.044	-0.044	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.828	0.914	40.136	-0.058	-0.058	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.003	-0.015	35.752	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.799	0.886	32.401	-0.097	-0.097	0.000	0.000	0.000	0.000
284	A	285	GLN	0	-0.041	-0.005	27.416	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.056	0.047	25.154	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.909	0.916	22.087	-0.201	-0.201	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.062	-0.014	25.751	0.009	0.009	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.911	-0.953	27.070	0.132	0.132	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.065	-0.031	21.003	0.011	0.011	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.022	0.001	20.435	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.055	-0.031	20.816	0.014	0.014	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.023	0.011	16.041	0.005	0.005	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.935	-0.976	19.614	0.148	0.148	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.032	0.016	21.210	0.006	0.006	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.016	-0.025	21.529	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.035	-0.013	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ASN	0	0.058	0.037	25.313	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.009	-0.004	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.025	0.020	27.848	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.034	0.002	27.413	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.045	0.002	31.552	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.922	-0.949	34.417	0.041	0.041	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.042	-0.055	33.737	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.004	-0.021	32.902	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.080	0.057	30.565	0.003	0.003	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.007	-0.012	28.119	0.012	0.012	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.022	-0.017	28.174	0.007	0.007	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.002	-0.002	27.872	0.007	0.007	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.041	-0.047	21.471	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.010	0.000	23.540	0.020	0.020	0.000	0.000	0.000	0.000
311	A	312	HIS	0	-0.052	-0.023	23.053	0.006	0.006	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.010	0.001	22.038	0.009	0.009	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.054	0.038	20.052	0.011	0.011	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.021	0.012	18.890	0.016	0.016	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.053	-0.046	17.248	0.017	0.017	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.048	0.015	14.167	0.028	0.028	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.833	-0.896	13.740	0.169	0.169	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.049	-0.028	14.940	0.011	0.011	0.000	0.000	0.000	0.000
319	A	320	MET	0	-0.063	-0.017	11.855	0.025	0.025	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.014	0.019	10.200	0.052	0.052	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.021	-0.014	8.239	0.098	0.098	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.026	0.017	10.982	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.892	-0.937	10.836	0.169	0.169	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.818	-0.900	7.348	0.916	0.916	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.031	-0.004	10.694	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	327	PRO	0	0.025	0.027	13.782	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	328	LEU	0	0.047	0.006	16.947	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.059	0.017	19.576	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.824	-0.881	19.842	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.073	-0.027	17.253	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.070	-0.056	20.732	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.786	-0.865	24.466	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.874	-0.942	26.493	0.024	0.024	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.077	-0.038	27.239	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.087	-0.046	22.616	0.006	0.006	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.004	-0.011	27.067	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.030	0.019	29.452	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.075	-0.025	26.003	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.005	-0.001	21.166	0.000	0.000	0.000	0.000	0.000	0.000

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