FMO DATABASE

FMODB ID: K23M3

Calculation Name: 3ISP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ISP

Chain ID: A

ChEMBL ID:

UniProt ID: P9WMF5

Base Structure: X-ray

Registration Date: 2023-09-26

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3621245.089161
FMO2-HF: Nuclear repulsion	3510731.621831
FMO2-HF: Total energy	-110513.46733
FMO2-MP2: Total energy	-110835.67373

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-7.693	-1.429	2.058	-3.81	-4.512	-0.014

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.007

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	7	ASP	-1	-0.862	-0.916	3.690	-2.701	1.801	-0.035	-2.478	-1.989	0.000
4	A	8	GLY	0	0.038	0.008	5.738	1.362	1.362	0.000	0.000	0.000	0.000
5	A	9	PRO	0	-0.025	-0.004	8.098	-0.415	-0.415	0.000	0.000	0.000	0.000
6	A	10	GLN	0	0.027	-0.012	4.241	-1.201	-1.104	-0.001	-0.012	-0.084	0.000
7	A	11	LEU	0	0.045	0.020	9.572	-0.282	-0.282	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.021	0.016	11.946	-0.169	-0.169	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.014	-0.001	12.699	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.002	0.003	13.182	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.043	0.010	15.242	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.013	0.021	17.471	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.004	-0.017	17.675	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.088	-0.049	18.683	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.989	-0.979	21.153	0.287	0.287	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.032	-0.025	22.879	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	21	GLY	0	-0.019	0.012	23.833	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.019	-0.023	23.158	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.016	-0.009	16.584	0.037	0.037	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.880	-0.940	20.845	0.468	0.468	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.000	0.001	23.481	0.004	0.004	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.002	-0.008	19.385	0.001	0.001	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.014	-0.001	19.519	0.062	0.062	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.939	-0.961	20.553	0.340	0.340	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.892	0.946	21.712	-0.402	-0.402	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.058	-0.033	16.162	0.014	0.014	0.000	0.000	0.000	0.000
27	A	31	HIS	0	-0.015	0.016	18.495	0.040	0.040	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.009	-0.018	15.190	0.089	0.089	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.049	0.026	18.335	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.139	0.073	17.767	0.108	0.108	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.010	0.018	17.150	0.119	0.119	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.031	0.027	13.954	0.124	0.124	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.064	0.026	13.041	0.277	0.277	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.033	-0.035	13.927	0.079	0.079	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.047	-0.031	10.980	0.154	0.154	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.898	0.982	9.320	-1.095	-1.095	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.037	0.013	9.288	0.433	0.433	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.907	0.941	11.030	-0.840	-0.840	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.019	-0.010	5.202	0.026	0.026	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.008	0.012	6.507	0.599	0.599	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.741	-0.843	7.745	0.261	0.261	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.080	-0.037	7.194	-0.457	-0.457	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.007	0.006	2.590	-2.802	-1.137	2.094	-1.320	-2.439	-0.014
44	A	48	VAL	0	-0.017	-0.015	5.502	-0.853	-0.853	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.005	0.018	8.331	-0.217	-0.217	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.055	-0.024	10.844	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.002	-0.003	12.950	0.154	0.154	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.006	-0.001	10.786	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.009	0.004	15.447	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.023	-0.006	18.267	0.010	0.010	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.806	0.843	15.336	-0.682	-0.682	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.855	-0.907	22.277	0.229	0.229	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.952	0.956	26.041	-0.176	-0.176	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.007	0.054	27.328	0.006	0.006	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.031	-0.005	21.708	0.003	0.003	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.909	0.945	22.917	-0.246	-0.246	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.042	0.018	18.983	0.032	0.032	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.052	-0.030	17.488	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.055	-0.002	19.446	0.010	0.010	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.001	0.002	15.494	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.050	0.019	15.002	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.012	0.002	16.085	0.023	0.023	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.028	-0.020	14.953	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.050	0.022	10.162	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.013	0.018	13.723	0.080	0.080	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.883	0.942	16.860	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.012	-0.001	10.522	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.015	0.010	14.380	0.009	0.009	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.026	0.019	15.196	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.046	-0.036	17.417	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.014	-0.016	13.064	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.026	0.021	16.211	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.038	-0.011	18.608	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.000	-0.013	17.107	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.959	-0.969	16.138	0.431	0.431	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.048	-0.032	18.613	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.718	-0.843	22.120	0.029	0.029	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.034	0.029	19.627	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.000	-0.009	20.955	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.095	-0.056	22.785	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.956	-0.969	24.755	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.048	-0.010	22.153	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.020	0.018	26.102	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	GLY	0	-0.002	-0.004	28.642	0.004	0.004	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.073	-0.067	31.022	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.062	0.046	30.356	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.049	-0.010	31.386	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.038	-0.022	32.952	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.886	0.930	24.955	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.873	0.928	31.523	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.003	0.000	26.807	0.017	0.017	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.934	0.979	27.763	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	97	ILE	0	0.020	-0.005	27.386	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.023	-0.047	27.952	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.038	-0.014	29.054	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.023	0.010	31.407	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.013	-0.017	32.988	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.091	0.081	36.636	0.003	0.003	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.047	0.005	39.022	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.813	-0.888	42.202	0.023	0.023	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.031	-0.034	40.518	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.036	0.000	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.001	0.014	42.699	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.070	-0.064	45.676	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.029	0.003	38.885	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.049	0.015	36.394	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.037	0.018	41.934	0.002	0.002	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.000	0.006	43.893	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.048	-0.029	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	PHE	0	-0.030	-0.024	38.928	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.887	-0.940	41.518	0.034	0.034	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.051	-0.009	41.879	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.039	-0.011	35.881	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.010	0.015	36.911	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.833	-0.892	34.855	0.065	0.065	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.017	-0.037	31.204	0.008	0.008	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.036	-0.011	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.051	0.021	32.448	0.007	0.007	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.849	-0.874	30.655	0.143	0.143	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.034	0.020	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.826	0.893	29.126	-0.135	-0.135	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.007	-0.011	34.979	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.851	-0.937	32.805	0.093	0.093	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.837	-0.906	36.088	0.041	0.041	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.003	0.012	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.859	-0.931	32.770	0.022	0.022	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.064	-0.049	31.348	0.011	0.011	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.021	-0.029	30.589	0.008	0.008	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.023	0.005	28.801	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.785	0.875	25.417	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.041	0.018	25.330	0.013	0.013	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.023	0.016	25.263	0.010	0.010	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.933	0.966	22.396	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.822	-0.902	20.778	0.174	0.174	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.037	-0.009	20.754	0.036	0.036	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.002	0.014	21.691	0.007	0.007	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.005	0.002	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.014	0.008	24.698	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.013	-0.034	26.183	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.002	-0.003	29.132	0.013	0.013	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.034	-0.001	31.977	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.008	0.007	32.324	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.009	-0.017	35.531	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.859	-0.918	31.618	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.957	0.974	33.902	0.043	0.043	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.095	-0.064	30.742	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.017	0.001	27.001	0.009	0.009	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.002	0.012	25.276	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.004	-0.030	20.899	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.007	0.004	20.603	0.020	0.020	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.009	0.011	21.223	0.021	0.021	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.843	0.916	24.625	0.078	0.078	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.002	0.015	27.507	0.015	0.015	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.019	0.014	29.961	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.005	0.004	34.183	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.018	-0.005	37.313	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.041	0.039	39.977	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.872	-0.935	42.482	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	163	MET	0	-0.015	0.005	43.774	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.890	0.926	46.548	0.006	0.006	0.000	0.000	0.000	0.000
161	A	165	TYR	0	-0.065	-0.069	45.087	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.005	-0.013	51.125	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.018	0.012	54.782	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.037	-0.021	56.006	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.096	0.031	58.375	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.071	0.060	60.690	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.955	0.960	63.568	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.013	0.005	66.480	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.014	0.025	61.705	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.029	0.007	64.653	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.024	0.016	66.692	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.885	0.944	68.070	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	177	HIS	0	-0.025	-0.025	65.265	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.082	-0.046	62.561	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.033	0.015	67.304	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.911	-0.937	70.719	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.018	0.021	67.537	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.023	-0.018	58.355	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.033	0.008	63.639	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.023	0.007	62.539	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ALA	0	-0.010	-0.004	63.485	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.019	0.002	65.670	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.005	0.000	60.156	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.009	-0.013	60.419	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.885	0.945	61.964	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.005	0.004	62.175	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.030	-0.012	59.790	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	SER	0	-0.019	0.012	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.042	-0.015	53.518	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.035	0.001	48.980	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	TRP	0	0.020	0.022	44.367	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASN	0	-0.029	-0.036	42.131	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.925	0.952	44.452	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.862	-0.920	40.790	0.036	0.036	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.817	-0.886	42.932	0.018	0.018	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.067	0.033	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.017	-0.014	44.749	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.011	-0.025	48.062	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.819	-0.896	49.041	0.009	0.009	0.000	0.000	0.000	0.000
200	A	204	MET	0	-0.019	0.006	44.080	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.041	0.028	50.151	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	206	VAL	0	0.036	0.025	53.403	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.925	0.965	50.598	0.003	0.003	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.865	0.920	52.040	0.008	0.008	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.024	-0.009	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	PHE	0	-0.031	-0.032	57.500	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.896	0.962	56.097	0.008	0.008	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.956	0.987	56.330	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.025	-0.009	53.423	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.029	0.004	55.362	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.038	0.028	54.703	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	ARG	1	0.811	0.878	52.438	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	217	PRO	0	-0.004	0.007	56.964	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	THR	0	0.011	0.001	52.812	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	219	HIS	0	-0.009	0.013	54.397	0.003	0.003	0.000	0.000	0.000	0.000
216	A	220	PHE	0	-0.022	-0.026	49.143	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.010	0.000	50.736	0.002	0.002	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.050	0.032	45.561	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.028	-0.019	45.422	0.001	0.001	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.088	0.042	47.066	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.856	-0.925	48.508	0.042	0.042	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.006	0.010	50.548	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	PHE	0	-0.019	-0.008	49.951	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.003	-0.036	51.995	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.027	-0.013	54.365	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.021	0.016	55.032	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.002	0.010	56.281	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.836	0.893	58.016	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.056	-0.018	59.918	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.058	-0.032	61.804	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.012	0.018	57.592	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.019	-0.022	58.595	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	TRP	0	-0.047	-0.008	54.866	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.036	0.003	54.121	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	MET	0	-0.082	-0.021	50.446	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.031	0.007	50.885	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.031	0.026	47.655	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.799	-0.890	50.140	0.003	0.003	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.890	0.951	49.146	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.007	-0.012	49.781	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.015	0.001	53.156	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.007	0.002	55.774	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	SER	0	0.039	0.017	57.312	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.033	-0.018	57.804	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.007	-0.001	58.757	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.034	0.001	62.052	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.816	-0.875	62.496	0.018	0.018	0.000	0.000	0.000	0.000
248	A	252	GLY	0	-0.023	0.007	64.996	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	SER	0	-0.029	-0.045	62.476	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.051	-0.044	56.267	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.023	-0.025	62.189	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.831	0.904	58.218	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.002	0.013	60.003	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.067	-0.036	59.475	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.814	-0.908	60.485	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.038	0.008	55.522	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	HIS	0	-0.004	-0.009	52.249	0.003	0.003	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.035	-0.011	49.046	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.762	-0.845	48.031	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.009	0.004	42.391	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.028	-0.020	40.735	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.011	0.013	39.340	0.003	0.003	0.000	0.000	0.000	0.000
263	A	267	TYR	0	0.016	-0.001	34.768	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	268	TRP	0	0.021	0.000	31.309	0.009	0.009	0.000	0.000	0.000	0.000
265	A	269	GLN	0	0.002	-0.013	29.077	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	270	CYS	0	0.010	0.006	27.716	0.010	0.010	0.000	0.000	0.000	0.000
267	A	271	TRP	0	0.055	0.044	22.088	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.877	0.936	21.811	0.157	0.157	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.009	0.001	19.871	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.863	-0.922	21.478	-0.120	-0.120	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.008	-0.058	22.740	0.014	0.014	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.038	0.026	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.023	-0.017	26.989	0.001	0.001	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.008	0.004	25.459	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.006	0.010	28.585	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	280	ARG	1	1.023	1.026	30.752	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.015	0.008	31.356	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	THR	0	-0.036	-0.028	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	283	ASP	-1	-0.921	-0.950	33.655	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.029	-0.010	36.528	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.036	-0.023	35.080	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.910	0.933	33.974	0.034	0.034	0.000	0.000	0.000	0.000
283	A	287	ALA	0	-0.008	0.009	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	288	ALA	0	0.000	0.017	41.235	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	ALA	0	-0.018	-0.014	41.376	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	SER	0	-0.052	-0.031	43.301	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.014	-0.005	45.478	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.074	-0.023	42.753	0.001	0.001	0.000	0.000	0.000	0.000
289	A	293	TYR	0	-0.074	-0.061	47.052	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.905	0.926	46.372	0.028	0.028	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.004	0.019	45.508	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.028	-0.009	42.456	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)