FMO DATABASE

FMODB ID: 5JMYZ

Calculation Name: 4A9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A9A

Chain ID: A

ChEMBL ID:

UniProt ID: P39729

Base Structure: X-ray

Registration Date: 2023-09-24

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5393580.159843
FMO2-HF: Nuclear repulsion	5254081.26988
FMO2-HF: Total energy	-139498.889963
FMO2-MP2: Total energy	-139909.248513

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.
-10.959	-12.274	14.733	-5.196	-8.222	0.02

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 : 0.058 / q_NPA : 0.017

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	-0.033	-0.024	2.195	-6.319	-7.114	8.193	-2.927	-4.472	0.023
4	A	5	VAL	0	0.020	0.001	1.703	-0.773	-2.528	6.526	-1.924	-2.847	-0.002
5	A	6	GLU	-1	-0.901	-0.953	3.149	-3.979	-2.876	0.015	-0.337	-0.781	-0.001
6	A	7	LYS	1	0.902	0.943	5.234	-0.362	-0.230	-0.001	-0.008	-0.122	0.000
7	A	8	ILE	0	0.001	0.008	6.963	0.076	0.076	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.971	0.994	8.028	0.796	0.796	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.027	0.021	9.530	0.112	0.112	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.007	-0.001	11.553	0.087	0.087	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.897	-0.959	12.240	-0.220	-0.220	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.879	-0.945	13.201	-0.442	-0.442	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.931	-0.969	15.517	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.046	-0.025	17.512	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.015	0.008	18.612	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.938	0.983	18.102	0.181	0.181	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.063	-0.027	21.344	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.019	0.012	23.750	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.982	0.984	25.714	0.061	0.061	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.036	0.011	28.329	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LYS	1	1.024	0.996	30.614	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.019	-0.004	31.603	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.006	-0.005	26.242	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.022	0.025	26.150	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.049	0.028	25.113	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.001	-0.009	20.311	0.021	0.021	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.021	0.003	21.822	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.020	0.020	21.505	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.051	-0.032	20.360	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.019	0.003	16.718	0.021	0.021	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.898	0.937	16.650	0.031	0.031	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.026	0.021	17.313	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.849	0.913	13.742	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.021	-0.005	11.925	0.046	0.046	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.016	-0.009	12.645	0.018	0.018	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.846	0.918	13.425	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.012	0.011	7.853	0.036	0.036	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.892	0.939	9.210	0.075	0.075	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.905	0.960	10.803	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.969	-0.992	8.119	0.530	0.530	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.049	-0.019	5.081	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.025	-0.015	8.528	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.047	-0.007	10.214	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.039	-0.008	10.419	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.028	-0.029	19.892	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.004	-0.006	17.627	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.015	-0.006	19.537	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.018	-0.007	21.020	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.098	-0.049	24.748	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.077	-0.029	22.076	0.001	0.001	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.769	-0.874	18.581	0.085	0.085	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.028	0.018	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.008	0.011	24.867	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.970	0.989	27.901	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.032	-0.022	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.016	0.008	32.893	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.070	-0.032	33.739	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.004	-0.003	32.369	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.035	-0.031	28.289	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.006	0.008	29.322	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.032	0.020	25.871	0.001	0.001	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.005	0.005	26.820	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.035	0.008	22.343	0.002	0.002	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.047	0.008	24.958	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	PHE	0	0.001	-0.002	21.472	0.002	0.002	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.022	0.019	24.435	0.003	0.003	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.001	-0.006	27.508	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.109	0.050	31.189	0.003	0.003	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.041	-0.018	34.458	0.002	0.002	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.922	0.960	27.098	0.012	0.012	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.056	0.022	32.111	0.003	0.003	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.034	-0.008	33.667	0.002	0.002	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.002	-0.002	33.243	0.001	0.001	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.006	0.001	29.734	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.050	0.031	34.436	0.002	0.002	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.765	0.859	37.208	0.009	0.009	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.066	-0.034	34.951	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.044	-0.040	34.451	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	GLY	0	-0.031	0.004	37.858	0.001	0.001	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.034	-0.014	36.911	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.969	-0.989	37.604	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.030	-0.016	33.065	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.910	-0.949	32.644	0.010	0.010	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.027	-0.023	31.560	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.036	0.005	27.042	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.918	-0.962	27.064	0.006	0.006	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.025	-0.005	28.777	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.997	-0.981	24.450	0.003	0.003	0.000	0.000	0.000	0.000
89	A	97	PHE	0	0.007	-0.022	20.074	0.003	0.003	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.014	0.010	19.202	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.054	-0.003	19.425	0.020	0.020	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.007	-0.019	16.045	0.003	0.003	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.012	-0.021	19.950	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.036	0.027	22.681	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.063	-0.049	26.406	0.001	0.001	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.049	0.044	28.965	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.098	0.061	32.059	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.095	-0.052	33.765	0.001	0.001	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.079	0.049	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.894	0.934	38.622	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.044	0.028	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.962	0.990	42.144	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.044	0.028	44.570	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	0.005	0.006	39.178	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	LYS	1	0.927	0.962	37.499	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.021	-0.001	33.829	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	GLN	0	0.016	0.015	28.986	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	MET	0	0.006	0.009	30.927	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.002	-0.009	25.142	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.814	-0.915	26.342	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.037	-0.034	21.236	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.014	0.014	21.359	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.065	0.021	18.105	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.120	-0.053	16.427	0.008	0.008	0.000	0.000	0.000	0.000
115	A	123	ILE	0	-0.091	-0.045	17.009	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.864	-0.925	14.205	0.020	0.020	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.096	-0.048	13.826	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.041	-0.047	14.924	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.889	0.970	8.687	0.117	0.117	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.709	-0.811	10.030	0.089	0.089	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.091	0.054	9.241	0.010	0.010	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.750	0.826	5.653	-0.466	-0.466	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.038	0.027	9.066	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	132	ARG	1	1.049	1.020	11.144	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.005	-0.002	11.762	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.929	0.949	6.771	0.012	0.012	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.022	-0.007	12.564	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.041	0.036	15.371	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.013	0.015	11.842	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	138	ALA	0	-0.010	-0.005	15.881	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.029	0.010	17.622	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.023	0.021	18.874	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.793	0.885	16.296	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.076	-0.040	20.567	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.033	0.005	23.390	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.016	-0.004	25.823	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.024	0.018	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.018	-0.005	23.247	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.019	0.010	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.002	-0.005	25.937	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.016	-0.008	28.277	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.060	-0.033	28.090	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.858	-0.928	31.263	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.027	0.008	33.530	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	153	ASN	0	0.032	0.014	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.855	0.927	30.362	0.041	0.041	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.024	0.025	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.004	-0.008	29.131	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	157	HIS	0	0.035	0.019	22.740	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.022	-0.008	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.899	0.956	24.373	0.031	0.031	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.022	-0.007	22.071	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.007	-0.004	18.711	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.032	0.016	19.823	0.003	0.003	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.775	-0.858	20.746	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.938	0.982	14.399	0.161	0.161	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.893	-0.958	14.562	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.008	0.005	16.343	0.017	0.017	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.916	-0.972	18.288	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	GLY	0	-0.045	-0.014	14.851	0.011	0.011	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.011	-0.005	12.848	0.019	0.019	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.054	-0.038	14.954	0.011	0.011	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.003	0.000	17.783	0.004	0.004	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.778	0.892	18.741	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.082	0.034	23.806	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.037	-0.006	26.422	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.986	1.000	26.270	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.044	0.024	29.604	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	PRO	0	-0.047	-0.031	28.244	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.024	0.017	27.518	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.837	-0.924	30.597	0.024	0.024	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.034	-0.016	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.012	0.001	31.217	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.018	0.013	26.816	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.941	0.971	30.420	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.973	0.975	23.777	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.905	0.956	30.551	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.857	-0.916	31.633	0.060	0.060	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.946	0.953	33.252	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.023	-0.011	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	GLY	0	0.033	0.041	32.348	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ILE	0	-0.014	-0.005	28.435	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	SER	0	-0.032	-0.012	32.576	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	0.015	-0.002	32.921	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	THR	0	0.009	0.001	35.880	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.056	-0.055	36.995	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	THR	0	0.011	0.017	39.168	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.003	0.010	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	PRO	0	0.022	0.013	39.155	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.018	-0.006	34.164	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.049	-0.064	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	HIS	0	-0.065	-0.030	31.087	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.020	0.005	28.001	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.057	0.050	31.383	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.017	-0.029	31.581	0.003	0.003	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.918	-0.944	30.788	0.008	0.008	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.828	-0.942	27.492	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ILE	0	0.005	0.019	26.723	0.006	0.006	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.942	0.958	27.162	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.001	0.038	24.755	0.009	0.009	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.038	0.018	22.298	0.011	0.011	0.000	0.000	0.000	0.000
202	A	210	MET	0	-0.001	-0.005	22.434	0.014	0.014	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.012	-0.031	23.750	0.011	0.011	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.760	-0.865	17.053	0.151	0.151	0.000	0.000	0.000	0.000
205	A	213	TYR	0	-0.089	-0.073	17.796	0.030	0.030	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.762	0.871	17.159	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.033	-0.007	21.967	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	ASN	0	-0.030	-0.011	25.033	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	217	SER	0	0.038	-0.006	27.927	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.053	-0.030	29.278	0.004	0.004	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.945	-0.966	31.380	0.028	0.028	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.009	-0.001	29.293	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ALA	0	-0.008	-0.002	32.963	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	222	PHE	0	0.038	0.002	30.420	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.896	0.950	35.360	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.032	-0.001	33.298	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.771	-0.839	35.070	0.001	0.001	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.042	-0.021	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	227	THR	0	0.031	0.025	26.421	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	VAL	0	0.048	-0.001	23.523	0.005	0.005	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.853	-0.942	21.945	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.799	-0.890	23.615	0.014	0.014	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.016	-0.007	25.555	0.005	0.005	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.028	-0.024	19.377	0.008	0.008	0.000	0.000	0.000	0.000
225	A	233	ASP	-1	-0.804	-0.910	21.865	0.033	0.033	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.041	-0.016	22.893	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.030	-0.028	21.622	0.005	0.005	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.873	-0.894	17.043	0.125	0.125	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.046	0.018	20.449	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.067	-0.025	20.212	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.023	-0.016	17.403	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.898	0.965	16.993	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.882	0.947	20.881	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	242	TYR	0	0.035	0.016	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.007	0.002	23.226	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	PRO	0	0.027	0.032	27.565	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.003	-0.008	27.589	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.005	0.003	29.595	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.076	-0.073	27.575	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.038	0.020	32.036	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	LEU	0	-0.030	-0.013	33.375	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	ASN	0	0.047	0.014	35.069	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.906	0.946	36.335	0.020	0.020	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.063	0.025	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.920	-0.949	42.000	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.083	-0.040	41.331	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.061	-0.011	40.794	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	SER	0	0.010	-0.022	44.584	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	ILE	0	0.031	0.007	47.068	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.890	-0.945	48.534	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	259	GLU	-1	-0.892	-0.929	44.010	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.017	-0.014	43.633	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.933	-0.964	44.218	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.025	-0.019	43.137	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.033	-0.021	38.861	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.024	-0.052	40.181	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.885	0.945	42.129	0.015	0.015	0.000	0.000	0.000	0.000
258	A	266	ILE	0	-0.068	-0.021	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.010	-0.006	35.481	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	ASN	0	-0.062	-0.035	33.391	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.026	0.028	34.293	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.026	0.011	36.234	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.001	0.016	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	ILE	0	0.013	0.013	36.646	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	SER	0	0.057	0.026	40.270	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.003	0.000	37.840	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.022	-0.002	40.037	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.010	-0.016	42.616	0.002	0.002	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.831	-0.881	43.404	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	278	TRP	0	0.000	-0.015	44.318	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.048	0.013	42.369	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	LEU	0	-0.025	-0.005	39.390	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.858	-0.918	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.839	-0.892	41.732	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.031	-0.018	35.312	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.015	-0.015	37.955	0.002	0.002	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.037	0.000	39.850	0.001	0.001	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.059	0.018	37.000	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.038	-0.017	34.609	0.002	0.002	0.000	0.000	0.000	0.000
280	A	288	TRP	0	-0.025	-0.038	36.683	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.855	-0.937	39.000	0.006	0.006	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.806	0.891	32.858	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	291	LEU	0	-0.057	-0.025	32.785	0.002	0.002	0.000	0.000	0.000	0.000
284	A	292	ASN	0	-0.053	-0.015	35.465	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	LEU	0	-0.017	-0.009	35.532	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.022	-0.001	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.779	0.863	41.987	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	296	ILE	0	0.030	0.026	44.227	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	TYR	0	-0.038	-0.036	47.112	0.000	0.000	0.000	0.000	0.000	0.000
290	A	298	THR	0	0.039	0.010	49.903	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.964	0.990	52.126	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	300	PRO	0	0.001	0.022	55.814	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.941	0.949	57.999	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	302	GLY	0	-0.022	-0.012	60.658	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	GLN	0	0.029	0.016	60.814	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.021	0.011	59.515	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	PRO	0	-0.021	-0.029	54.790	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	ASP	-1	-0.827	-0.909	52.584	0.011	0.011	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.067	-0.023	52.387	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.016	-0.017	51.882	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.969	-0.984	48.805	0.011	0.011	0.000	0.000	0.000	0.000
302	A	310	PRO	0	-0.040	0.002	45.991	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	VAL	0	-0.026	-0.012	43.955	0.001	0.001	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.023	-0.015	39.649	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.046	-0.013	39.036	0.001	0.001	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.937	0.951	32.458	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	315	SER	0	0.091	0.040	34.812	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.967	-0.969	31.060	0.030	0.030	0.000	0.000	0.000	0.000
309	A	317	ARG	1	0.856	0.934	31.462	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	318	CYS	0	0.025	0.020	36.340	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	319	SER	0	0.010	0.002	39.866	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.033	0.013	41.766	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.929	0.957	39.948	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.869	-0.925	38.117	0.029	0.029	0.000	0.000	0.000	0.000
315	A	323	PHE	0	0.030	0.012	40.589	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	CYS	0	-0.049	-0.033	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	ASN	0	0.001	-0.012	39.304	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.071	-0.020	39.723	0.001	0.001	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.040	0.006	41.726	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.022	-0.007	44.541	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	LYS	1	0.944	0.963	38.333	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	330	SER	0	0.003	0.005	43.315	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	LEU	0	0.036	0.019	46.560	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	VAL	0	-0.024	-0.017	43.136	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	ASP	-1	-0.922	-0.954	46.509	0.025	0.025	0.000	0.000	0.000	0.000
326	A	334	ASP	-1	-0.961	-0.965	48.449	0.020	0.020	0.000	0.000	0.000	0.000
327	A	335	PHE	0	-0.017	0.014	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	336	ARG	1	0.893	0.949	51.126	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	337	ASN	0	-0.039	-0.055	51.955	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	ALA	0	0.037	0.023	50.637	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.028	-0.008	52.579	0.000	0.000	0.000	0.000	0.000	0.000
332	A	340	VAL	0	0.023	0.012	50.117	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	TYR	0	-0.003	-0.013	53.310	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.060	0.011	51.590	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	SER	0	-0.033	-0.032	47.842	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	SER	0	0.038	0.024	47.097	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	VAL	0	-0.091	-0.037	48.618	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.955	0.958	51.808	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	347	HIS	0	-0.032	-0.014	54.168	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.012	0.038	54.121	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	PRO	0	-0.010	-0.004	56.944	0.000	0.000	0.000	0.000	0.000	0.000
342	A	350	GLN	0	0.044	-0.009	53.533	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	TYR	0	-0.039	-0.012	54.595	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	VAL	0	-0.010	0.013	49.548	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	GLY	0	0.044	-0.003	48.876	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.028	-0.001	44.299	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	SER	0	-0.043	-0.018	42.653	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	HIS	0	-0.023	-0.008	43.136	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	ILE	0	-0.001	-0.008	40.204	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.033	-0.014	43.332	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.840	-0.920	43.253	0.015	0.015	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.749	-0.848	43.653	0.011	0.011	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.925	-0.942	45.255	0.008	0.008	0.000	0.000	0.000	0.000
354	A	362	ASP	-1	-0.731	-0.823	47.826	0.014	0.014	0.000	0.000	0.000	0.000
355	A	363	VAL	0	-0.045	-0.027	49.819	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	VAL	0	-0.002	-0.010	48.886	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	THR	0	-0.075	-0.036	52.097	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.007	0.000	48.556	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.049	-0.022	52.973	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.993	0.997	54.103	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.936	0.970	53.094	-0.021	-0.021	0.000	0.000	0.000	0.000

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