FMO DATABASE

FMODB ID: MVJ6Z

Calculation Name: 5X3G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3G

Chain ID: A

ChEMBL ID:

UniProt ID: E6WYZ8

Base Structure: X-ray

Registration Date: 2023-06-26

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3423717.633237
FMO2-HF: Nuclear repulsion	3324399.275175
FMO2-HF: Total energy	-99318.358062
FMO2-MP2: Total energy	-99612.199643

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-6.018	-2.819	0.05	-1.497	-1.75	0.002

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.012

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	9	ARG	1	0.901	0.920	3.043	1.501	3.931	0.041	-1.049	-1.421	0.005
4	A	10	PRO	0	0.051	0.042	5.715	0.717	0.717	0.000	0.000	0.000	0.000
5	A	11	ILE	0	0.041	0.001	9.016	0.050	0.050	0.000	0.000	0.000	0.000
6	A	12	HIS	0	0.018	0.011	11.184	0.057	0.057	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.017	-0.002	10.784	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.019	0.001	10.642	0.007	0.007	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.029	-0.039	14.456	0.071	0.071	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.869	-0.897	16.939	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.002	0.008	16.362	0.016	0.016	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.035	0.006	17.287	0.009	0.009	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.963	0.995	19.296	0.135	0.135	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.060	-0.013	21.751	0.016	0.016	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.070	-0.045	21.619	0.007	0.007	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.019	0.003	24.581	0.003	0.003	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.070	-0.040	22.186	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.807	-0.891	24.313	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.869	-0.946	22.264	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.870	-0.948	22.129	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.069	-0.050	21.428	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.881	-0.924	17.745	-0.333	-0.333	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.027	-0.024	17.267	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.011	0.001	17.842	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.001	-0.008	17.569	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.016	0.014	13.195	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.009	-0.008	12.098	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.008	0.013	12.146	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.027	0.021	13.244	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	36	MET	0	-0.040	-0.012	8.216	-0.202	-0.202	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.104	-0.066	8.124	-0.424	-0.424	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.063	-0.019	10.441	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.849	-0.926	7.895	-1.541	-1.541	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.776	-0.875	3.395	-7.753	-6.984	0.009	-0.448	-0.329	-0.003
35	A	41	SER	0	-0.026	-0.014	6.494	0.571	0.571	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.058	-0.041	9.249	0.193	0.193	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.024	-0.015	7.974	0.163	0.163	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.859	-0.924	9.614	0.143	0.143	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.054	-0.021	11.435	0.066	0.066	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.009	-0.004	13.959	0.045	0.045	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.036	-0.004	13.763	0.041	0.041	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.011	-0.006	15.582	0.050	0.050	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.062	-0.020	17.587	0.024	0.024	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.941	-0.978	20.183	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.032	0.032	21.092	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	52	TYR	0	-0.082	-0.080	18.714	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.080	-0.006	23.474	0.017	0.017	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.015	-0.017	24.121	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.046	0.014	24.052	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.932	0.924	16.552	0.149	0.149	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.837	-0.911	21.974	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.851	0.899	24.336	0.122	0.122	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.041	0.005	18.804	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.017	-0.028	18.746	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.063	0.036	23.104	0.009	0.009	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.049	-0.007	25.939	0.013	0.013	0.000	0.000	0.000	0.000
57	A	63	PHE	0	-0.020	-0.029	22.195	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.045	-0.020	25.863	0.008	0.008	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.050	-0.018	27.753	0.019	0.019	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.032	-0.010	29.336	0.004	0.004	0.000	0.000	0.000	0.000
61	A	67	ARG	1	0.891	0.958	27.861	0.129	0.129	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.011	0.000	24.589	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.002	-0.016	27.164	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.889	-0.932	30.417	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.066	-0.027	27.721	0.005	0.005	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.905	0.950	30.996	0.132	0.132	0.000	0.000	0.000	0.000
67	A	73	TYR	0	-0.017	-0.030	32.894	0.002	0.002	0.000	0.000	0.000	0.000
68	A	74	ILE	0	0.039	0.033	26.213	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.064	-0.013	30.107	0.003	0.003	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.044	0.000	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.017	-0.005	28.548	0.021	0.021	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.019	-0.016	27.691	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.812	-0.903	25.258	-0.260	-0.260	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.031	0.010	24.967	0.022	0.022	0.000	0.000	0.000	0.000
75	A	81	TYR	0	-0.034	-0.014	27.933	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	PRO	0	-0.031	-0.021	30.311	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.776	0.868	31.382	0.123	0.123	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.076	0.030	30.698	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.809	-0.895	31.760	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.050	-0.045	33.682	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.024	0.005	28.415	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.016	-0.010	29.742	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.059	0.033	26.536	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.056	-0.020	27.313	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.014	0.023	29.001	0.006	0.006	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.015	-0.011	30.459	0.013	0.013	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.018	-0.009	33.446	0.012	0.012	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.787	-0.852	33.800	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.008	-0.006	34.616	0.007	0.007	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.753	0.840	35.785	0.089	0.089	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.121	-0.055	38.726	0.008	0.008	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.908	0.948	40.145	0.061	0.061	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.756	-0.852	42.564	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.013	0.030	43.151	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.021	0.000	46.701	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.052	-0.031	50.453	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.054	0.011	53.018	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.955	0.975	52.680	0.052	0.052	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.073	0.049	54.483	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.015	-0.003	48.276	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.030	-0.030	46.387	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.941	0.956	47.030	0.065	0.065	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.682	-0.800	42.625	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.056	0.046	43.272	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.052	-0.038	44.657	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.765	0.862	41.658	0.076	0.076	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.040	0.038	40.047	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.026	0.015	41.676	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.033	0.007	38.930	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.036	0.023	38.023	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.830	0.926	41.492	0.090	0.090	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.005	-0.017	44.201	0.008	0.008	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.030	0.016	40.187	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.012	0.007	43.148	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.869	0.927	45.650	0.076	0.076	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.017	0.017	43.303	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.012	0.003	45.017	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.021	-0.026	47.084	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.002	0.004	50.417	0.003	0.003	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.010	0.006	48.220	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.771	0.853	49.442	0.073	0.073	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.003	0.009	51.358	0.003	0.003	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.066	-0.025	53.514	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.027	-0.014	52.656	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.732	-0.833	55.919	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.021	-0.004	54.366	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.787	0.860	55.308	0.055	0.055	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.825	-0.879	57.723	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.023	0.011	52.425	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.035	-0.037	53.890	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.015	-0.027	52.549	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.861	-0.917	55.951	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.036	0.025	57.673	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.018	-0.017	51.856	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.024	-0.019	55.780	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.008	-0.001	57.714	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.040	-0.008	55.436	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.783	-0.852	57.700	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.770	0.862	53.033	0.053	0.053	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.027	-0.028	53.351	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.037	0.026	53.002	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.005	0.005	49.797	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.050	-0.014	44.166	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.036	-0.021	46.812	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.040	-0.046	42.843	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	152	MET	0	0.025	0.009	38.557	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.850	0.909	38.021	0.073	0.073	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.736	-0.872	38.740	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.015	0.002	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.861	0.920	33.392	0.122	0.122	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.795	-0.887	36.298	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.051	-0.028	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	PHE	0	0.002	-0.015	35.330	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.727	-0.859	32.063	-0.149	-0.149	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.863	0.923	35.070	0.093	0.093	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.051	-0.015	38.041	0.004	0.004	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.052	0.035	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.058	-0.027	32.962	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.031	0.025	25.097	0.004	0.004	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.055	-0.031	29.671	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.064	0.037	22.707	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	168	ASN	0	-0.018	-0.012	25.373	0.017	0.017	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.055	-0.032	23.521	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.002	0.003	21.076	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.010	-0.001	19.723	0.039	0.039	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.011	-0.005	17.894	0.025	0.025	0.000	0.000	0.000	0.000
167	A	173	PHE	0	-0.027	-0.019	22.329	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.037	0.003	21.308	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.007	-0.023	24.550	0.021	0.021	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.942	0.965	26.838	0.113	0.113	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.894	-0.948	27.632	-0.150	-0.150	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.819	-0.844	22.394	-0.219	-0.219	0.000	0.000	0.000	0.000
173	A	179	SER	0	0.034	0.003	22.911	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.823	0.904	23.697	0.243	0.243	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.894	0.930	17.589	0.288	0.288	0.000	0.000	0.000	0.000
176	A	182	HIS	0	0.083	0.041	19.110	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.010	0.002	19.340	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	184	ARG	1	0.862	0.925	17.964	0.423	0.423	0.000	0.000	0.000	0.000
179	A	185	ALA	0	-0.011	-0.003	15.203	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	186	TRP	0	0.094	0.034	15.141	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.920	0.972	17.554	0.435	0.435	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.005	0.002	13.825	0.036	0.036	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.101	0.053	15.176	0.009	0.009	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.006	-0.006	16.126	0.046	0.046	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.825	-0.900	17.943	-0.509	-0.509	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.867	0.927	14.050	0.753	0.753	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.037	0.018	17.386	0.039	0.039	0.000	0.000	0.000	0.000
188	A	194	LEU	0	-0.061	-0.034	19.825	0.043	0.043	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.869	-0.924	17.821	-0.578	-0.578	0.000	0.000	0.000	0.000
190	A	196	GLY	0	0.001	0.010	20.489	0.025	0.025	0.000	0.000	0.000	0.000
191	A	197	PHE	0	-0.018	-0.034	21.457	0.028	0.028	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.987	-0.987	24.474	-0.233	-0.233	0.000	0.000	0.000	0.000
193	A	199	ALA	0	0.046	0.025	26.187	0.019	0.019	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.053	-0.022	25.076	0.025	0.025	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.016	0.025	29.154	0.015	0.015	0.000	0.000	0.000	0.000
196	A	202	PRO	0	-0.033	-0.004	28.463	0.014	0.014	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.021	-0.018	31.131	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.012	-0.009	28.053	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	205	ILE	0	0.001	0.002	31.789	0.012	0.012	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.043	-0.019	30.448	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.057	0.024	33.883	0.011	0.011	0.000	0.000	0.000	0.000
202	A	208	GLY	0	0.032	-0.001	34.870	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	209	ALA	0	0.010	-0.002	33.327	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	210	HIS	0	-0.011	-0.011	29.322	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.065	0.039	30.631	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.959	0.975	29.846	0.209	0.209	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.850	-0.918	26.828	-0.296	-0.296	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.074	0.041	26.991	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.092	-0.050	27.563	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.762	0.865	24.607	0.275	0.275	0.000	0.000	0.000	0.000
211	A	217	LEU	0	-0.021	0.005	21.232	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.819	0.884	18.753	0.576	0.576	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.035	0.008	21.382	0.033	0.033	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.024	0.017	24.058	0.021	0.021	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.874	0.927	26.398	0.305	0.305	0.000	0.000	0.000	0.000
216	A	222	GLY	0	-0.003	0.015	27.618	0.016	0.016	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.016	0.029	26.323	0.006	0.006	0.000	0.000	0.000	0.000
218	A	224	PRO	0	0.024	0.018	30.438	0.004	0.004	0.000	0.000	0.000	0.000
219	A	225	GLN	0	0.006	0.002	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	226	VAL	0	0.031	0.019	34.556	0.012	0.012	0.000	0.000	0.000	0.000
221	A	227	ALA	0	-0.032	-0.004	36.341	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	228	LEU	0	0.025	0.015	37.652	0.010	0.010	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.780	-0.850	38.951	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	230	HIS	0	0.027	0.005	35.193	0.006	0.006	0.000	0.000	0.000	0.000
225	A	231	PRO	0	0.092	0.041	38.248	0.007	0.007	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.049	-0.025	39.649	0.008	0.008	0.000	0.000	0.000	0.000
227	A	233	ASN	0	-0.053	-0.027	41.693	0.007	0.007	0.000	0.000	0.000	0.000
228	A	234	HIS	0	0.062	0.019	44.666	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	235	THR	0	0.002	-0.030	46.965	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	PHE	0	-0.021	0.007	41.429	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ILE	0	-0.064	-0.033	45.916	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.009	-0.002	48.453	0.002	0.002	0.000	0.000	0.000	0.000
233	A	239	ASN	0	-0.043	-0.025	44.990	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.855	-0.938	47.241	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	241	LYS	1	0.922	0.959	41.116	0.129	0.129	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.032	-0.017	43.252	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	243	TRP	0	0.008	-0.015	44.272	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.946	-0.959	45.737	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.051	-0.020	38.229	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	246	PHE	0	0.016	-0.042	38.042	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.047	0.038	42.924	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	PRO	0	-0.026	-0.015	44.169	0.003	0.003	0.000	0.000	0.000	0.000
243	A	249	MET	0	-0.042	-0.004	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.733	-0.822	43.201	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.013	0.019	39.795	0.002	0.002	0.000	0.000	0.000	0.000
246	A	252	LEU	0	-0.014	-0.004	43.439	0.000	0.000	0.000	0.000	0.000	0.000
247	A	253	LEU	0	0.006	0.038	46.205	0.005	0.005	0.000	0.000	0.000	0.000
248	A	254	LYS	1	0.820	0.884	46.101	0.057	0.057	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.829	0.910	44.045	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)