FMO DATABASE

FMODB ID: 22MYR

Calculation Name: 3V1Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RT53

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptAll
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	-4221334.791859
FMO2-HF: Nuclear repulsion	4105643.837557
FMO2-HF: Total energy	-115690.954302
FMO2-MP2: Total energy	-116033.168207

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-1.43	0.11	-0.011	-0.606	-0.923	0.001

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.001

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	5	LEU	0	0.043	0.016	3.861	-0.633	0.907	-0.011	-0.606	-0.923	0.001
4	A	6	THR	0	-0.014	-0.013	5.825	0.070	0.070	0.000	0.000	0.000	0.000
5	A	7	ASN	0	0.014	0.005	8.263	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.041	-0.013	8.752	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.015	-0.020	10.438	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.061	-0.011	11.370	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.012	-0.011	13.811	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.798	-0.878	16.271	0.232	0.232	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.882	-0.948	18.429	0.067	0.067	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.060	-0.051	21.215	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.980	0.979	25.017	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.766	-0.865	28.204	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.002	0.003	30.977	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.038	0.027	32.775	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.865	0.933	28.415	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.036	0.015	22.886	0.012	0.012	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.796	0.895	24.652	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.054	0.037	17.157	0.025	0.025	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.834	0.911	20.332	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.025	0.015	17.311	0.022	0.022	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.849	0.918	17.333	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.062	0.025	17.595	0.037	0.037	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.079	0.021	18.178	0.013	0.013	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.007	-0.004	15.680	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.007	0.001	13.489	0.078	0.078	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.027	-0.006	13.837	0.024	0.024	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.030	0.014	15.477	0.024	0.024	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.743	-0.836	10.461	0.830	0.830	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.043	-0.009	9.097	0.141	0.141	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.039	-0.048	12.016	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.048	0.054	11.063	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.007	-0.023	12.775	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.006	0.002	16.502	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.035	0.026	17.521	0.020	0.020	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.048	-0.030	18.358	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.027	0.023	19.373	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.042	0.033	19.981	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.000	-0.040	21.208	0.017	0.017	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.015	0.012	20.975	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.884	0.940	21.346	0.155	0.155	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.799	-0.887	17.872	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.028	-0.006	16.838	0.013	0.013	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.018	-0.011	16.747	0.012	0.012	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.770	-0.863	17.440	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.904	0.970	11.405	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.011	-0.001	12.491	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.832	-0.906	13.872	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.049	-0.042	12.268	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.013	-0.004	6.868	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.020	-0.012	10.122	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.834	0.916	12.734	0.262	0.262	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.830	-0.910	7.848	-1.101	-1.101	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.019	-0.009	8.359	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.042	-0.023	9.874	0.050	0.050	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.858	0.927	9.691	0.950	0.950	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.022	-0.011	7.247	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.825	0.904	9.095	-0.266	-0.266	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.003	0.024	12.284	0.048	0.048	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.052	-0.022	14.375	0.034	0.034	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.009	-0.010	16.636	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.011	0.005	17.421	0.017	0.017	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.012	0.003	17.964	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.054	0.023	20.914	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.073	0.023	23.409	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.003	0.020	24.792	0.006	0.006	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.024	0.014	22.779	0.011	0.011	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.051	0.017	17.130	0.014	0.014	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.027	-0.019	22.086	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.012	-0.009	25.141	0.013	0.013	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.010	-0.001	18.907	0.019	0.019	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.820	0.878	20.377	0.123	0.123	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.000	0.018	22.643	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.044	0.007	23.192	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	TRP	0	-0.067	-0.039	16.394	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.037	0.017	21.992	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.863	-0.931	24.693	0.056	0.056	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.002	0.001	22.634	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.065	-0.021	19.323	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.027	0.017	24.096	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.011	0.023	27.476	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.001	0.001	23.591	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.009	-0.007	26.399	0.014	0.014	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.015	-0.036	27.826	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.027	-0.013	29.357	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.011	-0.020	25.821	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.070	-0.052	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.854	0.898	32.785	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.016	0.033	32.799	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.784	0.892	29.226	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.744	0.838	33.786	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.837	-0.912	37.845	0.076	0.076	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.003	0.035	38.372	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.027	-0.030	40.782	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.812	-0.903	42.685	0.047	0.047	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.036	0.008	40.688	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.023	-0.002	38.017	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.000	-0.004	34.312	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.013	-0.003	34.522	0.008	0.008	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.862	0.939	29.666	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	104	MET	0	0.022	0.032	32.927	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.011	0.008	33.014	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ASN	0	0.057	0.017	33.889	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.041	0.014	35.893	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.842	0.909	38.757	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.006	0.012	34.712	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.024	-0.007	37.904	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.814	-0.872	39.653	0.035	0.035	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.050	0.010	40.896	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.883	0.929	42.225	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.796	0.884	42.194	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.019	0.006	41.732	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.003	0.022	44.680	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.754	-0.824	48.350	0.040	0.040	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.028	-0.014	51.173	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.818	-0.857	53.864	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.008	-0.038	52.164	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.828	0.903	48.761	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.845	-0.912	52.659	0.027	0.027	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.886	0.952	55.651	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.002	0.008	50.014	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	HIS	0	-0.025	-0.013	54.117	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.022	-0.030	55.386	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.002	0.026	54.198	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.918	-0.951	51.977	0.025	0.025	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.912	0.945	55.629	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.003	-0.008	58.730	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.016	0.005	55.636	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.031	-0.009	55.208	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.078	-0.038	59.112	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	HIS	0	-0.035	-0.026	61.077	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.948	0.965	62.933	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.016	-0.004	58.972	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.016	-0.002	57.590	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.013	0.014	55.690	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.943	0.962	51.642	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.058	0.033	50.466	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.029	-0.013	45.422	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.010	-0.045	43.036	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.044	-0.044	38.400	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.008	-0.032	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.018	0.017	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.829	-0.891	32.794	0.026	0.026	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.011	-0.014	32.240	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.002	-0.002	35.436	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.006	-0.006	37.595	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.016	-0.009	40.073	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.836	0.904	42.414	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.026	0.004	44.996	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.919	0.958	45.464	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.872	-0.920	45.702	0.056	0.056	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.018	-0.008	42.947	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.057	-0.014	40.354	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.838	0.931	37.949	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.018	-0.013	38.916	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.847	-0.929	34.966	0.113	0.113	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.086	-0.066	34.026	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.028	-0.011	34.678	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.012	0.021	30.844	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.026	0.004	28.434	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.018	0.008	23.987	0.020	0.020	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.020	-0.001	23.338	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.834	0.928	17.844	-0.460	-0.460	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.013	-0.002	18.151	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.005	-0.036	18.464	0.055	0.055	0.000	0.000	0.000	0.000
167	A	169	HIS	0	0.003	0.003	20.613	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.821	-0.903	22.707	0.305	0.305	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.022	-0.021	23.023	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.005	-0.002	20.405	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.886	-0.940	24.932	0.151	0.151	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.004	0.012	27.906	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.000	0.004	27.324	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.056	-0.032	25.800	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.066	-0.055	29.885	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.064	0.053	32.883	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.015	-0.005	33.630	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.875	0.936	33.162	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.778	-0.856	37.975	0.098	0.098	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.013	-0.004	40.081	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.841	-0.909	42.557	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.027	-0.011	44.248	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.846	0.918	43.984	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.012	0.027	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.941	0.946	47.597	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.027	-0.002	49.274	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.879	-0.953	49.554	0.029	0.029	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.011	-0.010	47.168	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.057	-0.017	42.666	0.003	0.003	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.040	0.017	43.550	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.004	-0.001	41.864	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.019	0.007	39.501	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.036	-0.018	35.248	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.022	0.019	35.985	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.042	-0.031	30.163	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.837	0.893	30.426	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.045	0.031	24.765	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.011	0.034	27.775	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.054	0.042	30.087	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.831	0.888	29.511	0.066	0.066	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.043	0.002	35.958	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.803	-0.896	37.754	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.849	0.903	31.032	0.043	0.043	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.852	0.937	37.432	0.042	0.042	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.032	0.009	38.658	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.027	-0.013	36.403	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.008	0.018	36.388	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.024	0.015	40.382	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.034	-0.015	43.415	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.801	-0.853	40.100	0.021	0.021	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.041	0.019	43.159	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.024	0.010	44.702	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.023	-0.014	46.387	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.030	-0.009	42.295	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.782	0.865	46.563	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.038	0.003	49.575	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.028	-0.026	47.943	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.021	0.007	49.487	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.000	0.002	51.697	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.008	-0.008	54.906	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.005	-0.004	51.478	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.796	0.877	54.063	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.038	-0.009	56.943	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.021	-0.013	57.928	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.073	-0.069	55.849	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	TRP	0	-0.035	-0.011	59.943	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.017	0.029	56.301	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.019	-0.001	57.869	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.948	0.967	56.965	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.014	0.029	53.005	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.842	-0.920	50.116	0.010	0.010	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.008	0.008	43.402	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.806	0.908	44.942	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	236	TYR	0	0.020	0.006	38.901	0.002	0.002	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.044	0.020	38.959	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.004	0.003	37.014	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.014	-0.001	32.350	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.020	-0.012	31.349	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.051	-0.044	25.962	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.826	-0.907	27.186	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.019	0.004	29.015	0.010	0.010	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.005	0.019	32.185	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.031	-0.035	35.562	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.936	0.938	38.220	0.039	0.039	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.020	0.011	41.068	0.003	0.003	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.868	-0.916	37.556	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.809	-0.919	40.484	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.886	-0.906	42.514	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.026	-0.011	42.433	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.011	0.002	38.990	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.019	-0.009	43.621	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.061	-0.036	46.493	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.017	0.010	48.338	0.002	0.002	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.023	0.011	50.242	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	0.000	0.001	51.388	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	HIS	0	0.014	0.007	51.611	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.029	-0.024	54.202	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.020	-0.018	55.165	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.021	0.002	58.165	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.003	-0.002	61.206	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	VAL	0	0.020	0.008	62.827	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.040	-0.024	64.731	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	0.001	0.001	59.789	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.029	-0.004	56.432	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.025	-0.020	55.091	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.809	-0.882	50.516	0.007	0.007	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.830	0.918	43.250	0.009	0.009	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.006	-0.010	46.740	0.003	0.003	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.037	-0.020	40.825	0.003	0.003	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.795	-0.890	44.098	0.005	0.005	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.817	-0.923	41.293	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.058	-0.017	36.363	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.043	0.027	34.490	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.032	-0.033	31.971	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.024	-0.022	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.027	0.026	26.747	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.050	-0.064	25.269	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.051	0.005	21.295	0.009	0.009	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.832	-0.890	26.163	0.017	0.017	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.826	-0.903	29.272	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.002	0.009	26.698	0.001	0.001	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.768	-0.865	30.793	0.055	0.055	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.881	0.936	31.204	0.010	0.010	0.000	0.000	0.000	0.000
284	A	286	MET	0	-0.009	0.022	32.595	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.019	-0.009	32.915	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.764	-0.845	36.575	0.034	0.034	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.000	0.004	38.827	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.054	-0.029	37.394	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.049	-0.017	38.526	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.767	0.891	39.876	-0.035	-0.035	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)