FMO DATABASE

FMODB ID: 823JY

Calculation Name: 3JS6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JS6

Chain ID: A

ChEMBL ID:

UniProt ID: O87364

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4729490.130842
FMO2-HF: Nuclear repulsion	4603443.479281
FMO2-HF: Total energy	-126046.651561
FMO2-MP2: Total energy	-126416.180781

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.
-8.719	-6.24	2.132	-1.589	-3.021	-0.009

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 : -0.042 / 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	VAL	0	-0.036	-0.010	2.409	1.318	2.652	1.484	-1.101	-1.718	-0.004
4	A	5	TYR	0	0.007	-0.017	4.788	-0.202	-0.157	-0.001	-0.007	-0.037	0.000
5	A	6	VAL	0	0.019	0.002	8.606	0.094	0.094	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.026	0.013	11.412	0.121	0.121	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.001	0.010	14.247	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.016	-0.003	17.533	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.779	-0.859	20.363	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.007	0.011	21.148	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.028	0.010	26.152	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.006	-0.015	29.469	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.038	0.036	33.110	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.004	0.008	30.093	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.002	0.011	24.177	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.794	0.895	24.942	0.181	0.181	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.021	0.001	20.894	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.817	0.880	18.315	0.535	0.535	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.003	0.004	12.248	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.036	0.032	12.780	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.933	-0.965	15.685	-0.460	-0.460	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.901	-0.934	18.481	-0.266	-0.266	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.827	0.908	19.777	0.216	0.216	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.012	0.004	20.697	0.026	0.026	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.009	-0.017	24.760	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.014	0.031	25.902	0.010	0.010	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.001	0.002	29.355	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.010	0.004	30.010	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.741	0.843	31.030	0.060	0.060	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.020	0.003	28.077	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.009	0.005	31.772	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.824	0.901	32.080	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.853	0.932	32.198	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.000	-0.001	35.255	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.020	-0.006	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.966	-0.951	40.843	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.046	-0.038	41.728	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.004	0.000	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.025	-0.012	44.904	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.037	0.005	45.083	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.837	0.927	40.517	0.028	0.028	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.059	0.032	38.232	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.067	-0.018	39.184	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.028	-0.021	41.251	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.819	-0.929	38.637	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.060	-0.013	38.479	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.872	0.936	33.474	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.037	-0.017	34.321	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.833	-0.905	29.112	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.087	-0.058	29.758	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.019	-0.003	25.800	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.837	-0.921	27.461	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.011	-0.004	22.220	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.003	0.023	24.379	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.001	-0.011	21.447	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.024	-0.034	20.062	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.044	0.027	22.453	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.012	0.003	25.154	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.042	0.000	27.908	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.933	-0.941	30.129	0.058	0.058	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.921	-0.951	30.053	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.037	0.040	29.037	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.005	-0.006	26.215	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.012	-0.002	28.935	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.009	-0.014	24.588	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.093	0.034	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.002	-0.014	29.583	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.814	-0.880	32.171	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.006	0.017	32.456	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.803	-0.902	34.427	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.790	0.875	37.302	0.062	0.062	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.013	-0.003	34.238	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.017	-0.002	35.780	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.007	-0.011	38.611	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.051	-0.035	36.686	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.007	0.027	35.790	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.922	0.955	35.510	0.023	0.023	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.836	-0.907	34.776	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.052	-0.037	30.128	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.015	-0.011	32.455	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.048	0.005	32.018	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.024	-0.024	33.726	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.055	0.035	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.816	-0.892	32.518	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.871	0.941	27.992	0.123	0.123	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.049	-0.047	26.119	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.833	-0.913	27.953	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.026	-0.017	30.586	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.736	0.835	29.427	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.046	0.020	29.401	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.041	0.028	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.887	0.948	25.429	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.771	-0.873	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.019	0.018	25.162	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.023	-0.004	20.673	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.763	-0.844	19.779	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.010	0.002	20.640	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.010	-0.014	21.634	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.005	-0.011	15.485	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.008	-0.002	17.068	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.016	-0.011	18.694	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.007	0.001	15.975	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.010	-0.012	14.246	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.811	0.891	15.253	0.101	0.101	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.875	-0.930	16.944	-0.164	-0.164	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.061	-0.010	10.676	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.012	-0.008	13.763	0.086	0.086	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.821	-0.891	9.688	-0.366	-0.366	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.899	-0.938	12.899	0.264	0.264	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.070	-0.038	8.456	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.024	0.018	9.098	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.040	-0.029	4.799	0.678	0.757	-0.001	0.000	-0.077	0.000
113	A	114	VAL	0	0.061	0.025	6.801	-0.473	-0.473	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.012	0.017	7.870	0.233	0.233	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.007	-0.004	10.209	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.010	0.004	13.978	0.022	0.022	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.018	-0.046	16.569	0.035	0.035	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.041	0.017	20.183	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.061	-0.010	23.633	0.022	0.022	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.006	-0.001	26.775	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.085	0.018	29.967	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.017	0.011	31.089	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.791	-0.885	29.971	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.052	0.003	24.352	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.049	0.020	27.667	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.099	-0.046	28.626	0.012	0.012	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.838	-0.943	28.647	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.844	0.905	28.468	0.080	0.080	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.046	0.023	22.344	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.008	-0.001	23.761	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.833	0.908	23.679	0.053	0.053	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.022	0.010	22.575	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.852	-0.938	18.067	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.972	0.993	19.058	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.102	-0.026	20.364	0.024	0.024	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.005	-0.003	17.113	0.017	0.017	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.038	-0.020	14.004	0.034	0.034	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.834	0.914	15.142	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.003	-0.017	12.127	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.679	0.802	14.400	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.018	0.020	15.719	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.019	-0.016	17.797	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.903	-0.937	19.116	0.090	0.090	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.014	-0.012	18.877	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.778	-0.855	22.790	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.001	0.000	25.443	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.044	-0.023	19.307	0.021	0.021	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.005	0.005	19.314	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.863	0.941	14.684	0.027	0.027	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.022	-0.009	12.267	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.002	0.003	11.595	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.029	-0.006	8.368	0.081	0.081	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.013	0.011	9.116	-0.127	-0.127	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.900	0.946	4.845	-1.723	-1.723	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.034	0.012	8.548	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.006	0.010	11.423	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.922	0.969	14.776	0.394	0.394	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.007	0.003	16.872	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.042	-0.016	20.546	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.067	0.029	23.249	0.014	0.014	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.020	-0.008	26.310	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.027	0.027	27.301	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.006	0.001	24.967	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.001	0.006	23.617	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.015	-0.013	24.568	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.004	0.006	27.626	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.008	-0.011	21.567	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.813	-0.848	23.987	-0.322	-0.322	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.015	0.003	25.021	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.028	-0.007	26.278	0.022	0.022	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.028	0.000	18.243	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.809	-0.896	21.549	-0.436	-0.436	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.031	-0.017	18.434	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.024	0.002	17.313	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.855	0.930	18.082	0.534	0.534	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.060	0.031	21.595	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.009	-0.007	24.547	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.978	0.967	27.755	0.262	0.262	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.053	0.033	29.950	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.045	0.024	26.871	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.083	-0.072	27.623	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-1.020	-1.013	30.223	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.068	0.049	33.455	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.761	0.869	34.898	0.115	0.115	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.015	0.000	33.305	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	SER	0	0.029	0.002	35.430	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.064	-0.017	31.447	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.029	0.012	34.792	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.901	-0.965	34.354	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.026	0.015	36.588	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.065	0.028	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.018	-0.027	38.422	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.005	-0.013	40.171	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.006	0.015	39.121	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.037	-0.021	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.032	-0.011	35.878	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.027	0.030	37.744	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.824	-0.909	33.817	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.038	0.012	35.355	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.051	-0.022	29.381	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.088	0.040	34.068	0.007	0.007	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.026	0.000	32.676	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.031	-0.015	26.972	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.884	0.955	29.206	0.162	0.162	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.732	0.826	31.450	0.139	0.139	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.027	0.002	33.240	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.828	-0.884	37.013	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.967	-0.985	38.435	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.813	-0.896	40.031	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.032	-0.007	37.455	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.004	-0.005	39.630	0.007	0.007	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.007	-0.007	39.403	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.031	0.038	41.998	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.049	-0.045	43.631	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.824	0.894	44.959	0.076	0.076	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.027	0.025	43.026	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.007	-0.024	41.307	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.012	-0.001	42.181	0.004	0.004	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.842	-0.920	45.529	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.038	-0.013	46.597	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	TYR	0	0.107	0.034	43.316	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.862	0.934	49.117	0.055	0.055	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.935	0.973	51.340	0.063	0.063	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.082	0.059	50.259	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.049	-0.045	52.680	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.125	-0.054	54.643	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.018	0.002	56.536	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.016	0.005	56.094	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.124	-0.054	59.144	0.004	0.004	0.000	0.000	0.000	0.000
230	A	239	THR	0	0.006	-0.030	52.589	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	PRO	0	0.072	0.039	48.111	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	ARG	1	0.947	0.962	47.025	0.048	0.048	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.024	-0.010	47.921	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.040	0.044	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.914	-0.948	43.638	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.785	0.885	44.150	0.065	0.065	0.000	0.000	0.000	0.000
237	A	246	GLY	0	0.048	0.028	47.196	0.004	0.004	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.047	-0.017	44.639	0.002	0.002	0.000	0.000	0.000	0.000
239	A	248	GLU	-1	-0.939	-0.962	47.244	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	262	PHE	0	0.026	0.010	50.830	0.000	0.000	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.876	0.924	54.558	0.055	0.055	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.856	-0.927	55.370	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	265	GLU	-1	-0.798	-0.914	56.188	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	266	PHE	0	0.015	0.006	47.228	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	267	TYR	0	0.029	-0.010	52.169	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	268	LYS	1	0.837	0.919	53.721	0.061	0.061	0.000	0.000	0.000	0.000
247	A	269	GLU	-1	-0.793	-0.909	51.774	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.057	-0.006	48.318	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.799	-0.872	50.232	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.063	-0.030	52.554	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	273	LEU	0	-0.069	-0.029	45.341	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	274	ILE	0	0.017	-0.009	46.497	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.831	-0.879	48.570	-0.074	-0.074	0.000	0.000	0.000	0.000
254	A	276	GLU	-1	-0.843	-0.896	49.230	-0.072	-0.072	0.000	0.000	0.000	0.000
255	A	277	VAL	0	-0.024	-0.017	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	278	MET	0	0.023	0.018	43.444	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	279	SER	0	0.018	0.010	47.569	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	ASN	0	-0.080	-0.058	46.704	0.002	0.002	0.000	0.000	0.000	0.000
259	A	281	PHE	0	-0.001	-0.006	39.868	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	282	GLU	-1	-0.847	-0.928	45.712	-0.088	-0.088	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.098	-0.036	48.511	0.002	0.002	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.064	-0.023	43.625	0.001	0.001	0.000	0.000	0.000	0.000
263	A	285	VAL	0	-0.028	-0.009	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	286	GLY	0	0.022	0.013	43.942	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	ASN	0	0.023	0.019	46.620	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	288	ILE	0	0.057	0.040	44.453	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	289	ASN	0	-0.047	-0.037	44.470	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	290	SER	0	-0.148	-0.074	43.681	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	291	ILE	0	-0.029	-0.016	39.219	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.826	-0.892	36.544	-0.155	-0.155	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.789	0.874	34.137	0.174	0.174	0.000	0.000	0.000	0.000
272	A	294	ILE	0	0.026	0.023	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	295	ILE	0	-0.022	-0.009	31.646	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.014	0.000	34.951	0.006	0.006	0.000	0.000	0.000	0.000
275	A	297	THR	0	0.003	-0.021	31.426	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.093	0.059	33.593	0.010	0.010	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.071	-0.042	35.231	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	GLY	0	-0.005	-0.028	37.045	0.004	0.004	0.000	0.000	0.000	0.000
279	A	301	ALA	0	-0.010	0.008	36.510	0.004	0.004	0.000	0.000	0.000	0.000
280	A	302	ASN	0	0.006	-0.021	36.428	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.039	0.006	39.656	0.004	0.004	0.000	0.000	0.000	0.000
282	A	304	HIS	1	0.877	0.929	42.236	0.099	0.099	0.000	0.000	0.000	0.000
283	A	305	PHE	0	0.070	0.052	38.986	0.002	0.002	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.853	-0.916	41.798	-0.107	-0.107	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.016	-0.041	44.692	0.001	0.001	0.000	0.000	0.000	0.000
286	A	308	LEU	0	-0.018	-0.009	42.037	0.002	0.002	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.011	-0.010	42.767	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	310	HIS	0	-0.096	-0.051	44.766	0.002	0.002	0.000	0.000	0.000	0.000
289	A	311	TYR	0	-0.108	-0.058	47.534	0.002	0.002	0.000	0.000	0.000	0.000
290	A	312	TYR	0	0.010	-0.017	45.866	0.002	0.002	0.000	0.000	0.000	0.000
291	A	313	SER	0	-0.046	-0.025	45.466	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	314	ASP	-1	-0.936	-0.956	42.286	-0.116	-0.116	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.057	0.034	40.482	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.002	-0.009	39.123	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	317	GLU	-1	-0.847	-0.921	32.558	-0.202	-0.202	0.000	0.000	0.000	0.000
296	A	318	LYS	1	0.870	0.935	34.525	0.159	0.159	0.000	0.000	0.000	0.000
297	A	319	ALA	0	0.037	0.037	29.650	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	320	ASP	-1	-0.868	-0.941	30.794	-0.171	-0.171	0.000	0.000	0.000	0.000
299	A	321	ASP	-1	-0.839	-0.928	28.824	-0.213	-0.213	0.000	0.000	0.000	0.000
300	A	322	SER	0	0.039	0.013	29.279	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	323	GLN	0	-0.060	-0.031	28.980	0.002	0.002	0.000	0.000	0.000	0.000
302	A	324	PHE	0	0.002	-0.024	24.181	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	325	SER	0	0.003	-0.003	24.822	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	326	ASN	0	-0.017	0.000	24.936	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	327	VAL	0	0.002	0.001	20.427	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	328	ARG	1	0.826	0.881	20.245	0.233	0.233	0.000	0.000	0.000	0.000
307	A	329	GLY	0	0.018	0.021	20.511	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	330	TYR	0	-0.088	-0.086	19.042	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	331	GLU	-1	-0.825	-0.898	15.623	-0.634	-0.634	0.000	0.000	0.000	0.000
310	A	332	LYS	1	0.854	0.930	15.244	0.306	0.306	0.000	0.000	0.000	0.000
311	A	333	LEU	0	-0.031	-0.020	15.704	-0.069	-0.069	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.020	0.003	13.357	-0.047	-0.047	0.000	0.000	0.000	0.000
313	A	335	GLU	-1	-0.853	-0.930	10.904	-1.712	-1.712	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.071	-0.007	10.741	-0.243	-0.243	0.000	0.000	0.000	0.000
315	A	337	LEU	0	-0.075	-0.033	10.574	-0.065	-0.065	0.000	0.000	0.000	0.000
316	A	338	LYS	1	0.908	0.955	5.623	3.360	3.360	0.000	0.000	0.000	0.000
317	A	339	ASN	0	-0.044	-0.034	6.424	-0.707	-0.707	0.000	0.000	0.000	0.000
318	A	340	LYS	1	0.916	0.960	8.040	0.436	0.436	0.000	0.000	0.000	0.000
319	A	341	VAL	0	-0.032	-0.017	4.547	0.175	0.244	-0.001	-0.002	-0.065	0.000
320	A	342	GLU	-1	-0.882	-0.942	2.337	-9.106	-8.261	0.652	-0.473	-1.023	-0.005
321	A	343	GLN	0	-0.111	-0.042	4.565	0.770	0.877	-0.001	-0.006	-0.101	0.000

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