FMO DATABASE

FMODB ID: QVM1Y

Calculation Name: 3G87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G87

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JF88

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4046098.385322
FMO2-HF: Nuclear repulsion	3934547.289723
FMO2-HF: Total energy	-111551.095599
FMO2-MP2: Total energy	-111874.778431

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-24.239	-19.198	7.541	-6.365	-6.216	-0.05

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.040

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	6	LEU	0	0.035	0.044	3.906	-1.477	-0.265	-0.012	-0.488	-0.711	0.001
4	A	7	ASN	0	0.086	0.027	4.821	-1.383	-1.319	-0.001	-0.009	-0.054	0.000
5	A	8	THR	0	-0.036	-0.011	6.278	1.117	1.117	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.003	0.014	8.370	0.004	0.004	0.000	0.000	0.000	0.000
7	A	10	MET	0	-0.035	-0.016	10.900	0.227	0.227	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.024	0.013	13.724	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.040	0.026	17.148	0.047	0.047	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.036	0.018	19.409	0.015	0.015	0.000	0.000	0.000	0.000
11	A	14	GLN	0	0.004	-0.022	22.964	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.068	-0.034	25.464	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.030	-0.004	21.325	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.081	0.038	23.332	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.001	-0.019	25.618	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.933	0.974	27.146	0.146	0.146	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.016	-0.010	27.581	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.066	0.002	23.895	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.039	0.001	23.201	0.018	0.018	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.011	0.006	23.787	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.017	-0.018	24.837	0.010	0.010	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.002	0.005	20.133	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.025	-0.012	24.296	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.868	-0.922	27.669	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.724	0.844	19.298	0.480	0.480	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.015	-0.010	21.049	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.025	0.017	26.865	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.875	-0.938	30.252	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.027	-0.007	24.752	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.005	-0.033	29.008	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.017	0.022	30.571	0.010	0.010	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.018	0.001	30.289	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.036	-0.030	30.088	0.005	0.005	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.810	-0.920	32.244	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.050	-0.021	35.443	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.070	-0.023	33.448	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.066	-0.035	32.094	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.017	0.006	36.494	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.031	-0.035	34.123	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.008	0.006	35.463	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.049	0.009	29.705	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	ARG	1	1.000	1.005	30.289	0.201	0.201	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.012	0.012	31.650	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.036	-0.006	32.096	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.017	-0.004	27.983	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.043	-0.003	28.457	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.869	-0.946	30.497	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.852	-0.937	32.866	-0.169	-0.169	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.033	-0.033	34.810	0.007	0.007	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.836	0.912	38.445	0.150	0.150	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.949	-0.951	36.315	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.886	-0.950	36.088	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.009	0.011	29.380	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.011	0.048	31.570	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.907	0.965	33.130	0.148	0.148	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.038	0.019	31.845	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.085	0.029	33.031	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.015	-0.010	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.067	-0.100	28.450	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.031	0.012	28.407	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.036	0.014	27.878	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.053	0.031	28.283	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.003	-0.002	23.444	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.019	0.019	23.482	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.049	0.025	23.591	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.044	0.018	21.521	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.065	-0.034	19.646	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.003	-0.007	19.067	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.000	0.009	20.143	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.023	-0.020	15.894	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.013	-0.006	14.836	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.040	0.007	16.111	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.003	-0.001	17.927	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.931	0.973	8.475	2.037	2.037	0.000	0.000	0.000	0.000
75	A	78	CYS	0	-0.079	-0.049	13.523	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.921	-0.960	14.854	-0.457	-0.457	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.820	-0.874	15.273	-0.539	-0.539	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.101	-0.047	10.366	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.037	0.013	11.512	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.974	-0.979	6.709	-3.382	-3.382	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.007	-0.002	9.929	0.228	0.228	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.097	-0.036	9.593	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.779	-0.891	8.428	-1.756	-1.756	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.069	-0.051	9.972	0.329	0.329	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.028	0.024	12.114	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.001	-0.001	14.548	0.129	0.129	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.029	0.005	15.878	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	91	HIS	0	-0.062	-0.029	18.528	0.047	0.047	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.027	-0.017	20.675	0.023	0.023	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.067	-0.022	24.020	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.071	0.024	20.533	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.831	-0.895	20.287	-0.446	-0.446	0.000	0.000	0.000	0.000
93	A	96	PHE	0	-0.011	-0.013	21.674	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.027	-0.002	19.559	0.024	0.024	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.013	0.022	17.843	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.024	-0.010	18.827	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.060	-0.018	21.416	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.006	0.006	16.491	0.013	0.013	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.014	0.011	18.120	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.019	0.014	19.642	0.038	0.038	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.071	-0.023	22.723	0.029	0.029	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.035	-0.024	24.993	0.040	0.040	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.796	-0.891	25.503	-0.310	-0.310	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.021	0.003	25.060	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.843	-0.935	26.886	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.086	-0.043	29.846	0.019	0.019	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.051	0.028	27.202	0.008	0.008	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.003	0.018	28.266	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.960	0.970	29.905	0.224	0.224	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.082	-0.031	29.103	0.015	0.015	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.004	-0.004	27.443	0.012	0.012	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.054	0.030	30.722	0.010	0.010	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.896	0.968	34.002	0.179	0.179	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.834	0.902	27.613	0.292	0.292	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.015	0.000	32.278	0.008	0.008	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.870	-0.927	33.868	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.040	-0.020	36.815	0.009	0.009	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.036	-0.014	30.563	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.089	-0.052	36.065	0.009	0.009	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.069	-0.035	38.000	0.009	0.009	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.047	-0.009	38.450	0.007	0.007	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.931	0.971	40.508	0.119	0.119	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.895	-0.955	42.563	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.003	0.011	39.088	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.062	-0.035	36.860	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.017	0.001	29.453	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.015	0.008	32.441	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.007	0.015	27.432	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.012	-0.003	28.815	0.013	0.013	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.038	-0.016	25.734	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.046	-0.051	26.557	0.015	0.015	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.035	0.027	28.334	0.013	0.013	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.002	0.004	27.975	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	137	ARG	1	1.003	0.986	26.762	0.139	0.139	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.884	-0.944	29.933	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.072	-0.030	32.231	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.002	0.010	30.076	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.844	-0.942	32.878	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.916	0.974	35.710	0.046	0.046	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.044	-0.027	37.239	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.035	-0.026	35.188	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.908	-0.952	39.389	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.921	-0.962	41.815	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.097	-0.048	42.150	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.010	0.012	44.602	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.089	-0.043	40.071	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.042	0.021	40.872	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.920	-0.933	41.027	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.038	-0.049	36.352	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.022	0.017	34.332	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.009	-0.016	28.226	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.028	0.015	29.609	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.078	-0.037	24.379	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.843	-0.929	23.445	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.013	0.011	20.749	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.001	-0.015	18.261	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.030	0.012	19.528	0.012	0.012	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.013	0.010	22.506	0.017	0.017	0.000	0.000	0.000	0.000
159	A	162	GLN	0	-0.050	-0.030	21.200	0.015	0.015	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.055	0.048	23.831	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.029	-0.002	26.128	0.009	0.009	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.027	0.041	28.665	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.034	-0.036	32.175	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.089	0.050	34.522	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.027	0.021	38.173	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.015	0.005	40.516	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.050	0.009	41.561	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.788	-0.871	41.190	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.014	0.013	35.329	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.078	-0.048	38.996	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.897	0.939	41.415	0.070	0.070	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.052	0.031	37.580	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.977	-0.964	37.923	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.003	-0.017	38.844	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.043	-0.016	39.066	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.053	-0.021	34.325	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	GLN	0	0.009	-0.003	35.242	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.883	0.911	36.201	0.046	0.046	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.864	-0.904	35.436	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.900	0.952	27.669	0.027	0.027	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.070	-0.030	31.477	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.985	0.987	27.085	0.086	0.086	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.006	-0.002	31.603	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.019	0.002	28.953	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	ARG	1	1.026	1.023	32.193	0.101	0.101	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.047	-0.019	29.089	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.020	-0.027	32.321	0.012	0.012	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.050	0.026	32.952	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.008	0.001	35.547	0.010	0.010	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.037	0.019	36.691	0.006	0.006	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.006	0.015	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.020	-0.020	31.131	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	HIS	0	0.023	0.030	27.690	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.077	0.037	31.361	0.008	0.008	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.895	0.904	34.544	0.096	0.096	0.000	0.000	0.000	0.000
196	A	199	PHE	0	-0.007	0.000	37.808	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.032	-0.008	34.066	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.979	0.993	36.502	0.131	0.131	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.008	0.004	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	ALA	0	0.057	0.039	36.649	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	GLN	0	0.017	0.008	33.955	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.001	-0.005	36.246	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.032	0.022	39.248	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	PHE	0	-0.028	-0.030	31.142	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.016	-0.007	35.584	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.032	-0.010	36.554	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	HIS	0	-0.014	-0.005	35.290	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.024	0.001	31.532	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	212	GLN	0	0.003	0.010	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.040	-0.005	38.155	0.008	0.008	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.001	0.015	33.235	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.804	0.885	33.875	0.182	0.182	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.012	0.004	28.282	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.007	0.016	26.874	0.013	0.013	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.799	-0.907	25.896	-0.276	-0.276	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.045	-0.044	21.013	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.011	0.004	20.147	0.014	0.014	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.001	0.007	14.175	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.012	-0.013	15.578	0.046	0.046	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.043	0.027	16.195	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.071	-0.038	15.377	0.076	0.076	0.000	0.000	0.000	0.000
222	A	225	SER	0	0.002	0.011	18.298	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.009	-0.038	20.506	0.034	0.034	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.033	0.045	22.673	0.019	0.019	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.028	0.000	23.814	0.014	0.014	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.010	0.013	20.300	0.016	0.016	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.888	0.931	19.803	0.263	0.263	0.000	0.000	0.000	0.000
228	A	231	PRO	0	-0.001	-0.004	18.459	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	232	TYR	0	-0.042	-0.015	20.397	0.049	0.049	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.957	-0.962	23.305	-0.223	-0.223	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.017	0.004	25.679	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	235	GLY	0	0.003	-0.004	27.559	0.018	0.018	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.850	0.931	28.416	0.202	0.202	0.000	0.000	0.000	0.000
234	A	237	VAL	0	0.062	0.030	25.984	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.033	0.005	28.111	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.917	-0.953	31.046	-0.187	-0.187	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.008	-0.011	27.375	0.006	0.006	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.003	0.001	26.311	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.027	-0.025	28.487	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	GLN	0	-0.028	-0.021	30.326	0.016	0.016	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.020	0.013	24.466	0.031	0.031	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.010	-0.004	28.668	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.049	-0.026	31.233	0.007	0.007	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.044	-0.002	29.257	0.016	0.016	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.009	-0.005	27.541	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	249	VAL	0	-0.036	-0.005	22.315	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.778	0.840	22.556	0.229	0.229	0.000	0.000	0.000	0.000
248	A	251	TRP	0	0.029	0.019	14.740	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	252	CYS	0	0.005	0.013	17.534	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.801	-0.876	17.341	-0.227	-0.227	0.000	0.000	0.000	0.000
251	A	254	SER	0	0.009	0.000	17.085	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.013	0.018	11.920	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.865	0.904	13.142	0.127	0.127	0.000	0.000	0.000	0.000
254	A	257	TYR	0	0.002	0.008	14.995	0.027	0.027	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.032	0.012	10.755	0.024	0.024	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.069	-0.042	9.290	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	260	ALA	0	-0.008	-0.003	11.102	0.072	0.072	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.057	0.033	12.969	0.050	0.050	0.000	0.000	0.000	0.000
259	A	262	ALA	0	-0.017	-0.017	7.981	0.037	0.037	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.008	0.010	10.061	0.160	0.160	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.990	-0.984	11.405	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.893	0.942	11.802	0.545	0.545	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.029	0.006	11.030	0.041	0.041	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.911	-0.968	7.517	-0.171	-0.171	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.081	-0.033	2.699	-0.582	-0.014	0.273	-0.272	-0.570	0.001
266	A	269	ILE	0	0.050	0.014	4.004	-0.919	-0.662	0.000	-0.070	-0.187	0.000
267	A	270	GLU	-1	-0.929	-0.950	1.963	-18.427	-15.585	7.272	-5.495	-4.619	-0.052
268	A	271	PHE	0	-0.010	-0.034	3.752	0.303	0.401	0.009	-0.031	-0.075	0.000
269	A	272	THR	0	0.045	0.016	6.910	0.034	0.034	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.792	-0.860	9.019	-0.469	-0.469	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.022	-0.018	11.829	0.026	0.026	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.065	0.009	14.759	0.084	0.084	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.089	-0.028	17.360	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.000	0.001	18.928	0.012	0.012	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.816	-0.914	15.045	-0.426	-0.426	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.029	-0.027	16.422	0.030	0.030	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.015	-0.026	14.757	0.047	0.047	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.004	-0.024	11.082	-0.058	-0.058	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.866	0.934	12.880	0.367	0.367	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.045	-0.019	15.629	0.074	0.074	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.040	0.022	9.514	0.083	0.083	0.000	0.000	0.000	0.000
282	A	285	HIS	0	-0.016	-0.007	11.900	0.090	0.090	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.060	-0.032	12.812	0.105	0.105	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.013	-0.007	14.164	0.060	0.060	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.859	0.924	5.416	0.728	0.728	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.926	0.992	12.791	0.066	0.066	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.047	-0.022	15.062	0.012	0.012	0.000	0.000	0.000	0.000
288	A	291	THR	0	0.017	0.004	14.855	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.014	0.032	15.152	0.019	0.019	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.039	0.014	12.349	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)