FMO DATABASE

FMODB ID: 947R2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5535934.106097
FMO2-HF: Nuclear repulsion	5402518.923155
FMO2-HF: Total energy	-133415.182942
FMO2-MP2: Total energy	-133802.349138

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.
-13.672	-12.49	7.445	-4.296	-4.332	-0.043

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 : -0.059 / q_NPA : -0.034

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	0.029	-0.002	3.841	0.515	1.822	-0.014	-0.650	-0.644	0.003
4	A	5	LYS	1	0.976	0.980	6.499	-0.670	-0.670	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.879	-0.964	9.114	0.461	0.461	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.056	0.041	6.144	-0.190	-0.190	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.028	0.026	7.852	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.042	-0.034	9.547	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.002	0.014	12.611	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.063	0.032	11.056	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.045	0.010	11.978	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.050	-0.029	15.591	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.051	-0.063	16.397	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.016	0.039	16.423	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.047	-0.042	18.357	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.066	-0.070	21.261	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.010	0.000	18.726	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.014	-0.031	23.673	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.038	-0.013	26.545	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.009	-0.002	28.299	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.056	0.022	28.192	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.018	-0.011	32.163	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.023	-0.002	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.004	0.001	38.851	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.038	0.012	36.528	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.891	0.926	34.604	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.839	0.921	34.523	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.001	-0.005	32.047	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.059	0.054	29.445	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.875	-0.944	28.271	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.020	0.015	27.193	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.003	-0.008	24.384	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.032	0.011	23.750	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.919	0.961	23.402	0.015	0.015	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.963	0.983	22.313	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.008	-0.004	19.557	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.962	0.983	18.419	0.037	0.037	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.964	-0.971	18.498	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.052	0.022	15.999	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.048	-0.032	14.074	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.949	0.987	13.702	0.065	0.065	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.076	-0.048	13.992	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.011	0.008	11.584	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.999	1.006	7.044	-0.257	-0.257	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.009	0.006	6.137	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.102	-0.058	7.216	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.006	-0.004	7.852	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.906	-0.940	2.013	-12.940	-13.065	7.459	-3.646	-3.688	-0.046
49	A	50	ASP	-1	-0.915	-0.960	6.694	-0.617	-0.617	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.887	-0.941	10.031	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.012	-0.002	9.733	0.096	0.096	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.923	-0.965	15.244	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.042	-0.015	18.992	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.011	0.000	21.279	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.068	-0.037	23.672	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.002	0.029	24.717	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.030	-0.018	24.761	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.001	0.003	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.014	-0.019	29.219	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.048	-0.015	31.364	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.003	-0.036	33.084	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.027	-0.005	35.913	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.002	-0.006	39.432	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.023	-0.006	41.285	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.000	0.018	39.649	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.088	0.027	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.019	0.015	34.751	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.053	-0.030	35.019	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.807	-0.876	31.916	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.020	-0.021	29.823	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.101	-0.018	23.214	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.015	0.027	24.703	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.048	-0.014	18.673	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.005	-0.008	21.093	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.014	0.008	15.679	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.073	0.045	17.871	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.912	0.971	9.470	0.109	0.109	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.916	0.954	15.174	0.147	0.147	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.002	0.014	15.640	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.011	-0.017	14.559	0.022	0.022	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.953	-0.969	16.679	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.028	-0.023	19.451	0.016	0.016	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.881	-0.950	12.720	0.150	0.150	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.009	-0.004	17.115	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.033	0.031	14.232	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.024	-0.007	17.509	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.018	0.018	18.651	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.029	-0.033	20.583	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.905	0.971	23.185	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.009	-0.008	25.329	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.018	-0.020	28.670	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.083	0.026	28.423	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.017	0.017	24.870	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.066	0.033	26.893	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.014	0.013	29.038	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.014	0.002	28.383	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.007	-0.001	32.427	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.909	-0.942	35.787	0.025	0.025	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.041	-0.021	29.080	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.001	0.011	31.708	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.031	-0.059	34.655	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.064	-0.036	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.817	-0.872	36.801	0.038	0.038	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.057	0.016	39.458	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.001	0.006	39.344	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.003	0.013	37.020	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.008	0.009	40.029	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.001	0.019	43.094	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.053	-0.044	38.738	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.926	0.964	40.398	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.937	0.978	40.020	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.033	-0.037	31.828	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.075	-0.058	37.132	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.026	-0.005	34.753	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.113	0.087	35.838	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.089	-0.042	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.049	0.019	37.327	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.869	-0.940	40.591	0.040	0.040	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.013	0.019	43.287	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.890	0.959	39.756	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.077	-0.046	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.037	0.033	36.021	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.907	0.941	38.421	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.055	0.042	34.370	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.055	0.040	35.757	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.896	-0.973	37.510	0.032	0.032	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.070	-0.044	36.293	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.039	0.016	32.261	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.011	0.002	34.132	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.040	-0.041	36.417	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.031	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.042	0.030	30.584	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.882	0.947	32.754	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.106	-0.063	33.635	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.053	0.016	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.041	-0.028	31.307	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.877	0.934	33.240	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.026	0.011	30.166	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.936	0.968	32.971	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.031	0.022	29.650	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.969	0.975	31.987	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.090	0.011	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.036	0.003	33.067	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.065	-0.003	28.535	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.045	0.028	25.484	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.049	0.001	28.340	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.909	-0.956	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.076	-0.040	33.021	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.912	0.977	32.117	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.010	-0.005	32.291	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.069	0.029	25.482	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.004	0.000	29.167	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.006	-0.003	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.041	0.023	24.586	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.029	0.012	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.034	-0.027	27.959	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.924	-0.953	31.028	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.784	0.883	23.238	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.054	-0.034	23.937	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.052	0.039	27.393	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.036	-0.045	30.490	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.882	-0.944	31.540	0.042	0.042	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.002	0.033	27.935	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.979	1.006	21.881	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.047	-0.028	21.496	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.957	0.998	13.496	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.007	0.000	18.888	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.051	-0.004	15.862	0.026	0.026	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.002	-0.007	17.806	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.002	-0.009	16.329	0.014	0.014	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.082	0.019	19.053	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.062	0.051	20.252	0.007	0.007	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.014	0.016	22.019	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.904	0.957	25.503	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.035	0.013	24.424	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.030	0.036	22.965	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.006	-0.008	23.931	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.035	-0.011	27.096	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.003	0.009	22.253	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.035	0.024	23.975	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.024	-0.038	24.873	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.056	-0.034	25.332	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.029	-0.003	23.548	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.033	0.025	25.499	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.046	-0.022	28.427	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.038	-0.024	25.268	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	LYS	1	1.009	0.999	25.171	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.740	-0.842	28.769	0.066	0.066	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.112	-0.038	31.652	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.027	-0.028	26.494	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.020	0.026	31.712	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.076	-0.031	34.289	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.884	0.923	34.763	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.042	0.026	27.582	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.041	0.032	28.417	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.067	0.010	28.829	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.092	-0.048	26.956	0.012	0.012	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.027	-0.007	22.733	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.908	-0.943	20.281	0.147	0.147	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.059	-0.034	20.610	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.004	0.005	17.656	0.018	0.018	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.084	-0.074	19.207	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.054	0.025	13.780	0.016	0.016	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.067	0.013	17.859	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.066	0.005	14.388	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.025	-0.018	20.414	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.022	0.012	23.371	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.033	-0.001	26.008	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.036	-0.016	29.311	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.049	0.021	30.384	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.024	-0.004	32.231	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.034	-0.019	35.019	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.000	-0.009	35.460	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.759	-0.877	35.437	0.058	0.058	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.044	-0.026	30.891	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.014	-0.018	31.411	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.790	-0.883	31.031	0.083	0.083	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.083	-0.079	32.340	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.015	-0.019	24.464	0.005	0.005	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.818	-0.916	27.484	0.120	0.120	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.964	-0.974	27.776	0.100	0.100	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.020	0.010	28.916	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.073	-0.047	22.832	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.039	0.032	23.514	0.017	0.017	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.892	-0.958	19.895	0.223	0.223	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.102	-0.046	18.533	0.023	0.023	0.000	0.000	0.000	0.000
227	A	228	CYS	0	-0.028	-0.011	19.881	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.000	0.007	15.701	0.013	0.013	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.876	0.921	18.701	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.039	0.035	14.933	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.016	-0.023	19.239	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.057	0.039	21.045	0.006	0.006	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.052	0.024	22.254	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.001	0.009	24.790	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.732	-0.840	24.357	0.066	0.066	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.022	-0.012	26.395	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.007	0.011	27.339	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.035	-0.009	25.234	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.121	-0.074	28.235	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.027	0.011	31.456	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	TRP	0	0.077	0.006	32.172	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.021	0.008	34.280	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.041	-0.008	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.066	-0.036	36.815	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.000	0.014	33.027	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.093	0.051	34.895	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.860	0.932	36.985	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.964	0.986	32.773	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.038	0.038	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.913	0.952	35.686	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.016	-0.033	36.991	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	ILE	0	0.019	0.039	29.675	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.005	0.002	28.665	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.073	-0.032	32.832	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.018	0.011	32.242	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.923	-0.963	33.963	0.034	0.034	0.000	0.000	0.000	0.000
257	A	258	GLN	0	0.035	0.021	29.766	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.017	-0.009	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.015	-0.008	34.331	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.025	0.048	33.147	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.904	0.936	35.867	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.036	0.003	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.084	0.036	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.033	-0.014	42.075	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	TYR	0	0.039	0.035	42.351	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.089	0.021	38.127	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.898	0.963	41.127	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.030	-0.018	42.858	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.043	0.027	40.319	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.019	0.018	37.373	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.911	0.944	41.004	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.043	0.033	44.352	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.027	0.044	36.301	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.067	-0.022	40.891	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.046	-0.032	42.583	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.899	-0.949	43.817	0.029	0.029	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.059	-0.046	39.543	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.968	0.983	42.269	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.037	-0.019	44.012	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.898	0.961	40.793	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.900	0.958	40.111	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	283	TYR	0	0.005	-0.011	35.753	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.817	0.877	32.600	-0.079	-0.079	0.000	0.000	0.000	0.000
284	A	285	GLN	0	-0.016	-0.004	27.540	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.068	0.054	25.094	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.930	0.947	22.422	-0.172	-0.172	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.078	-0.044	25.751	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.927	-0.953	27.127	0.106	0.106	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.054	-0.015	21.006	0.010	0.010	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.031	0.000	20.388	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.039	-0.024	20.787	0.011	0.011	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.026	0.009	16.158	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.940	-0.978	19.582	0.082	0.082	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.026	0.016	21.179	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.001	-0.018	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.034	-0.013	24.453	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ASN	0	0.065	0.040	25.566	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.000	-0.008	27.148	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.029	0.022	27.887	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.033	0.001	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.049	0.002	31.404	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.931	-0.956	34.251	0.020	0.020	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.041	-0.053	33.565	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.003	-0.018	32.722	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.079	0.060	30.333	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.003	-0.011	28.074	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.017	-0.017	27.999	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.007	-0.001	27.674	0.004	0.004	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.033	-0.043	21.357	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.010	0.001	23.350	0.010	0.010	0.000	0.000	0.000	0.000
311	A	312	HIS	0	-0.056	-0.029	22.866	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.001	0.002	21.924	0.007	0.007	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.059	0.038	19.772	0.006	0.006	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.016	0.008	18.702	0.003	0.003	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.048	-0.041	16.988	0.007	0.007	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.050	0.017	13.954	0.008	0.008	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.834	-0.901	13.564	0.037	0.037	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.059	-0.033	14.818	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	320	MET	0	-0.091	-0.023	11.688	0.025	0.025	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.003	0.009	10.096	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.018	-0.006	8.733	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.035	0.008	10.786	0.019	0.019	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.913	-0.949	10.761	0.019	0.019	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.880	-0.956	7.840	0.371	0.371	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.050	-0.020	10.713	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	PRO	0	0.027	0.028	13.977	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	328	LEU	0	0.048	0.005	17.179	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.041	0.006	19.663	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.884	-0.924	20.249	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.082	-0.027	17.747	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.088	-0.060	20.742	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.829	-0.901	24.754	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.876	-0.947	26.748	0.009	0.009	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.092	-0.043	27.424	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.083	-0.044	22.709	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.006	-0.005	26.970	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.019	0.008	29.251	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.109	-0.038	25.895	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	LEU	0	0.027	0.016	21.342	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)