FMO DATABASE

FMODB ID: 82Z8Y

Calculation Name: 4NSP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NSP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N8Q3

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3062175.013844
FMO2-HF: Nuclear repulsion	2967892.335748
FMO2-HF: Total energy	-94282.678096
FMO2-MP2: Total energy	-94554.478224

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:13:THR)

Summations of interaction energy for fragment #1(A:13:THR)

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.
-15.725	-9.138	0.147	-3.494	-3.241	0.02

Interaction energy analysis for fragmet #1(A:13:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.027

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	15	SER	0	-0.012	-0.001	2.846	-9.442	-3.153	0.148	-3.460	-2.978	0.020
4	A	16	LEU	0	0.068	0.031	4.656	-1.406	-1.210	0.000	-0.028	-0.168	0.000
5	A	17	TRP	0	0.056	0.024	7.104	-0.351	-0.351	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.959	0.972	4.695	-2.416	-2.314	-0.001	-0.006	-0.095	0.000
7	A	19	ARG	1	0.930	0.969	6.559	-2.136	-2.136	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.779	-0.854	10.484	0.131	0.131	0.000	0.000	0.000	0.000
9	A	21	GLN	0	-0.003	-0.007	11.501	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.037	-0.019	12.496	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.861	0.900	14.239	-0.311	-0.311	0.000	0.000	0.000	0.000
12	A	24	LEU	0	0.012	0.007	16.195	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.912	0.963	15.136	-0.348	-0.348	0.000	0.000	0.000	0.000
14	A	26	ALA	0	-0.040	-0.019	18.515	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	27	HIS	0	-0.057	-0.031	20.491	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	28	VAL	0	-0.027	-0.011	21.369	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	29	VAL	0	-0.046	-0.002	23.933	0.005	0.005	0.000	0.000	0.000	0.000
18	A	30	ASP	-1	-0.912	-0.966	26.937	0.093	0.093	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.965	0.973	28.780	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	32	ASP	-1	-0.769	-0.866	32.440	0.042	0.042	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.070	-0.066	32.510	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.807	-0.850	34.858	0.039	0.039	0.000	0.000	0.000	0.000
23	A	35	ALA	0	0.022	-0.002	38.091	0.000	0.000	0.000	0.000	0.000	0.000
24	A	36	TRP	0	0.084	0.031	36.000	0.000	0.000	0.000	0.000	0.000	0.000
25	A	37	GLN	0	0.018	-0.002	33.942	0.002	0.002	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.834	0.912	36.904	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.781	-0.869	41.837	0.017	0.017	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.005	-0.008	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.038	-0.020	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.083	-0.037	39.054	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	43	SER	0	0.011	0.006	43.684	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.016	0.000	45.116	0.002	0.002	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.084	-0.030	38.832	0.000	0.000	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.001	-0.004	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	47	ARG	1	0.882	0.959	39.061	0.001	0.001	0.000	0.000	0.000	0.000
36	A	48	VAL	0	0.006	0.006	35.663	0.004	0.004	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.038	0.012	33.649	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.033	-0.017	31.838	0.004	0.004	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.015	-0.006	26.666	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.808	-0.883	27.202	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	53	VAL	0	-0.001	0.003	21.985	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.021	-0.004	24.812	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	55	PHE	0	-0.013	-0.019	19.403	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.008	0.011	24.775	0.019	0.019	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.877	0.910	26.814	0.146	0.146	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.041	0.041	24.899	0.008	0.008	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.830	-0.907	21.366	-0.250	-0.250	0.000	0.000	0.000	0.000
48	A	60	SER	0	0.002	0.001	16.843	0.014	0.014	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.020	-0.021	18.011	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	62	ARG	1	0.927	0.984	19.691	0.205	0.205	0.000	0.000	0.000	0.000
51	A	63	ALA	0	-0.001	-0.010	22.705	0.005	0.005	0.000	0.000	0.000	0.000
52	A	64	CYS	0	-0.024	0.000	24.612	0.005	0.005	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.007	0.013	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.028	-0.014	26.837	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.011	0.002	29.712	0.002	0.002	0.000	0.000	0.000	0.000
56	A	68	VAL	0	-0.037	-0.005	31.623	0.000	0.000	0.000	0.000	0.000	0.000
57	A	69	VAL	0	0.005	-0.008	34.736	0.004	0.004	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.012	0.000	37.357	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	71	SER	0	0.065	0.036	40.089	0.002	0.002	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.054	-0.013	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.041	0.007	43.450	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.857	-0.947	45.197	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.101	-0.052	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.916	-0.946	43.158	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.034	-0.026	39.726	0.001	0.001	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.013	-0.009	40.992	0.001	0.001	0.000	0.000	0.000	0.000
67	A	79	TYR	0	-0.063	-0.049	34.902	0.001	0.001	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.931	-0.975	36.464	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.830	-0.868	32.703	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	82	SER	0	-0.001	-0.021	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.837	0.911	25.948	0.132	0.132	0.000	0.000	0.000	0.000
72	A	84	MET	0	-0.007	0.002	27.818	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.021	-0.009	23.079	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	86	SER	0	-0.009	-0.016	21.014	0.007	0.007	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.017	-0.004	17.626	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.025	-0.008	15.937	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	89	ALA	0	0.005	0.026	12.346	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.051	0.015	7.836	0.089	0.089	0.000	0.000	0.000	0.000
79	A	91	TYR	0	0.032	0.017	10.168	0.108	0.108	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.015	0.005	6.604	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	93	SER	0	0.051	0.022	9.942	0.142	0.142	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.019	0.003	10.619	0.020	0.020	0.000	0.000	0.000	0.000
83	A	95	PHE	0	-0.053	-0.051	7.553	0.098	0.098	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.025	0.015	11.705	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.088	0.058	14.693	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	98	PHE	0	-0.022	-0.008	12.193	0.027	0.027	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.764	0.884	13.361	0.475	0.475	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.896	-0.958	15.687	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.028	0.001	18.606	0.017	0.017	0.000	0.000	0.000	0.000
90	A	102	PRO	0	-0.006	0.007	17.616	0.021	0.021	0.000	0.000	0.000	0.000
91	A	103	PHE	0	0.013	0.001	19.041	0.006	0.006	0.000	0.000	0.000	0.000
92	A	104	LEU	0	0.027	0.014	22.917	0.013	0.013	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.026	-0.007	22.252	0.013	0.013	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.837	-0.896	24.679	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.008	0.000	26.580	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	VAL	0	-0.033	-0.022	27.867	0.009	0.009	0.000	0.000	0.000	0.000
97	A	109	GLN	0	-0.038	-0.041	25.661	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	110	GLN	0	0.038	0.006	30.150	0.004	0.004	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.011	0.016	32.852	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.902	0.918	29.625	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.976	-0.984	32.708	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.870	0.953	34.438	0.055	0.055	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.897	-0.953	38.057	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.048	0.022	38.047	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.040	-0.012	39.070	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.003	-0.010	39.674	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	MET	0	-0.031	0.006	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	120	PRO	0	-0.020	-0.008	33.557	0.003	0.003	0.000	0.000	0.000	0.000
109	A	121	GLN	0	0.011	-0.010	35.293	0.000	0.000	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.002	-0.008	32.634	0.006	0.006	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.008	0.025	28.285	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.007	-0.021	30.425	0.005	0.005	0.000	0.000	0.000	0.000
113	A	125	VAL	0	0.013	-0.009	24.320	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.777	-0.853	26.845	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	127	GLY	0	-0.008	-0.006	23.233	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	128	ASN	0	-0.040	-0.034	21.103	0.019	0.019	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.055	0.024	22.021	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.036	0.004	21.001	0.003	0.003	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.005	0.021	21.205	0.014	0.014	0.000	0.000	0.000	0.000
120	A	132	HIS	0	0.004	0.004	14.283	0.008	0.008	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.032	0.015	13.991	0.048	0.048	0.000	0.000	0.000	0.000
122	A	134	ARG	1	0.860	0.939	8.672	-0.236	-0.236	0.000	0.000	0.000	0.000
123	A	135	GLY	0	0.012	0.006	14.809	0.043	0.043	0.000	0.000	0.000	0.000
124	A	136	PHE	0	0.015	-0.012	15.980	0.015	0.015	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.000	0.007	16.901	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.028	-0.004	18.876	0.014	0.014	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.039	0.026	20.153	0.004	0.004	0.000	0.000	0.000	0.000
128	A	140	CYS	0	-0.014	0.015	20.353	0.004	0.004	0.000	0.000	0.000	0.000
129	A	141	HIS	0	-0.069	-0.032	14.987	0.005	0.005	0.000	0.000	0.000	0.000
130	A	142	LEU	0	0.073	0.029	20.106	0.006	0.006	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.018	0.023	23.127	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	VAL	0	-0.001	-0.007	21.173	0.002	0.002	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.061	-0.032	18.959	0.004	0.004	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.047	-0.037	23.337	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.853	-0.917	26.468	0.061	0.061	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.003	0.006	28.271	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.004	-0.005	28.890	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.092	-0.032	25.658	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	151	VAL	0	0.032	0.014	28.457	0.010	0.010	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.004	0.001	25.880	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.006	-0.007	26.749	0.007	0.007	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.035	0.030	25.224	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	155	LYS	1	0.819	0.867	27.157	0.072	0.072	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.902	0.945	24.848	0.067	0.067	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.021	0.022	25.516	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.042	-0.012	18.361	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	159	GLN	0	-0.014	-0.015	21.051	0.001	0.001	0.000	0.000	0.000	0.000
148	A	160	VAL	0	-0.002	-0.004	18.130	0.003	0.003	0.000	0.000	0.000	0.000
149	A	161	ASP	-1	-0.800	-0.882	20.019	0.125	0.125	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.110	0.074	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.068	-0.013	24.014	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	164	GLU	-1	-0.833	-0.926	24.302	0.011	0.011	0.000	0.000	0.000	0.000
153	A	165	ASN	0	-0.046	0.003	26.619	0.003	0.003	0.000	0.000	0.000	0.000
154	A	166	ASN	0	0.013	-0.020	29.395	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.022	-0.011	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	168	LEU	0	0.105	0.062	33.593	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	HIS	0	0.025	0.026	30.214	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.876	0.919	32.077	0.011	0.011	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.931	-0.973	35.950	0.010	0.010	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.960	0.982	33.258	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.040	-0.025	33.378	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.895	0.957	37.659	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.020	0.015	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.077	-0.013	36.740	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	GLN	0	-0.028	-0.004	41.463	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.047	-0.046	44.657	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.837	0.903	42.511	0.005	0.005	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.002	-0.016	40.838	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.826	-0.875	40.988	0.013	0.013	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.039	-0.051	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.005	0.005	32.664	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	PRO	0	0.044	0.014	33.099	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.095	-0.051	28.132	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.038	-0.023	28.604	0.004	0.004	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.028	0.025	25.493	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	188	ASP	-1	-0.865	-0.946	24.648	0.086	0.086	0.000	0.000	0.000	0.000
177	A	189	SER	0	-0.151	-0.098	23.285	0.004	0.004	0.000	0.000	0.000	0.000
178	A	190	GLY	0	-0.007	-0.007	25.441	0.005	0.005	0.000	0.000	0.000	0.000
179	A	191	THR	0	-0.017	-0.001	24.550	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.003	-0.013	27.632	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.002	0.003	23.009	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	GLY	0	0.014	-0.018	26.229	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	195	MET	0	-0.024	0.001	28.713	0.004	0.004	0.000	0.000	0.000	0.000
184	A	196	ALA	0	-0.018	0.009	31.716	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	197	LEU	0	0.022	0.004	33.078	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	ARG	1	0.850	0.934	35.785	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	SER	0	0.008	-0.017	37.099	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	HIS	0	0.048	-0.001	39.136	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.786	-0.889	42.316	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.940	0.973	44.649	0.014	0.014	0.000	0.000	0.000	0.000
191	A	203	SER	0	-0.066	-0.002	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	204	THR	0	0.021	-0.003	39.107	0.001	0.001	0.000	0.000	0.000	0.000
193	A	205	ARG	1	0.950	0.966	33.891	0.030	0.030	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.043	0.045	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	207	LEU	0	-0.036	-0.021	32.097	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	208	TYR	0	-0.046	-0.041	27.956	0.004	0.004	0.000	0.000	0.000	0.000
197	A	209	ILE	0	0.020	0.020	28.584	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.017	-0.002	25.344	0.008	0.008	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.052	0.042	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.043	0.005	24.523	0.005	0.005	0.000	0.000	0.000	0.000
201	A	213	HIS	0	0.012	-0.003	24.551	0.021	0.021	0.000	0.000	0.000	0.000
202	A	214	ARG	1	0.823	0.919	26.926	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	215	MET	0	0.017	0.021	30.270	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.030	-0.031	30.824	0.005	0.005	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.012	-0.002	29.690	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.900	-0.942	32.325	0.026	0.026	0.000	0.000	0.000	0.000
207	A	219	ALA	0	0.078	0.042	35.772	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.017	0.001	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.021	-0.007	33.554	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.880	0.946	35.430	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.052	0.033	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	224	THR	0	0.007	-0.020	33.666	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	CYS	0	-0.027	-0.009	36.125	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	226	CYS	0	-0.033	-0.010	39.334	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	CYS	0	-0.002	0.013	37.564	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	228	CYS	0	-0.097	-0.025	37.776	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	229	ARG	1	0.872	0.949	40.189	0.023	0.023	0.000	0.000	0.000	0.000
218	A	230	PHE	0	-0.017	-0.022	40.792	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.871	0.935	33.175	0.030	0.030	0.000	0.000	0.000	0.000
220	A	232	ILE	0	-0.016	-0.001	33.484	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	PRO	0	0.067	0.024	33.615	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.717	-0.826	35.653	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	235	PRO	0	0.062	0.041	34.367	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.024	0.008	30.477	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.778	0.861	32.947	0.028	0.028	0.000	0.000	0.000	0.000
226	A	238	GLN	0	0.024	0.004	35.470	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.040	0.036	31.347	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	240	ASP	-1	-0.812	-0.884	31.514	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	241	ILE	0	-0.033	-0.020	32.511	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	242	CYS	0	0.009	0.012	33.988	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.004	-0.017	29.218	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.779	0.876	31.618	0.064	0.064	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.821	-0.901	33.302	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	246	HIS	0	0.013	-0.001	32.523	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.016	-0.014	28.272	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	248	ARG	1	0.802	0.885	31.871	0.070	0.070	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.893	0.947	35.240	0.078	0.078	0.000	0.000	0.000	0.000
238	A	250	SER	0	-0.040	-0.019	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	251	ALA	0	-0.078	-0.033	33.119	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.018	0.014	34.147	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:THR)