FMO DATABASE

FMODB ID: 22MRR

Calculation Name: 3DTE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DTE

Chain ID: A

ChEMBL ID:

UniProt ID: C1CZ84

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2872765.045747
FMO2-HF: Nuclear repulsion	2779032.18172
FMO2-HF: Total energy	-93732.864026
FMO2-MP2: Total energy	-94005.964749

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-8.978	-3.886	2.181	-2.863	-4.409	-0.011

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.003

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	10	ALA	0	0.150	0.082	2.959	-4.305	-1.144	0.181	-1.745	-1.597	-0.003
4	A	11	LEU	0	0.017	0.013	5.443	0.306	0.306	0.000	0.000	0.000	0.000
5	A	12	ALA	0	-0.065	-0.036	2.332	0.014	0.400	1.341	-0.559	-1.168	-0.003
6	A	13	ALA	0	0.031	0.007	2.623	-0.913	0.493	0.626	-0.577	-1.454	-0.005
7	A	14	ALA	0	0.086	0.047	3.545	0.753	0.892	0.033	0.018	-0.190	0.000
8	A	15	LYS	1	0.928	0.958	6.538	0.935	0.935	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.061	-0.010	4.905	0.334	0.334	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.899	0.922	6.904	0.900	0.900	0.000	0.000	0.000	0.000
11	A	18	MET	0	0.021	0.027	9.509	0.191	0.191	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.797	0.869	8.386	0.379	0.379	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.867	-0.914	9.354	-0.525	-0.525	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.004	0.025	12.751	0.079	0.079	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.027	0.010	15.006	0.053	0.053	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.046	-0.024	15.277	0.043	0.043	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.052	-0.042	16.293	0.036	0.036	0.000	0.000	0.000	0.000
18	A	25	TYR	0	-0.001	-0.013	18.653	0.023	0.023	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.015	-0.012	20.078	0.020	0.020	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.046	-0.019	20.660	0.022	0.022	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.023	0.004	22.449	0.013	0.013	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.015	-0.004	24.643	0.003	0.003	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.057	-0.021	27.148	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.026	0.006	27.851	0.010	0.010	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.840	0.938	19.954	0.083	0.083	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.821	-0.901	26.325	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	34	THR	0	0.026	-0.011	29.006	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	35	HIS	0	0.023	0.023	30.187	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.008	-0.021	28.225	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.004	-0.006	24.387	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	38	MET	0	-0.034	-0.008	27.454	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.026	-0.010	30.201	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.009	0.015	26.929	0.002	0.002	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.051	-0.015	26.610	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.933	-0.971	28.036	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	43	GLY	0	-0.023	-0.006	29.266	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.035	-0.006	26.577	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	45	THR	0	-0.018	-0.002	30.805	0.011	0.011	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.020	0.007	30.236	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.071	-0.041	33.060	0.009	0.009	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.012	0.011	32.293	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	49	MET	0	-0.017	-0.007	35.368	0.007	0.007	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.004	-0.006	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.006	0.020	31.601	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.000	0.005	35.449	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	53	GLN	0	-0.040	-0.037	34.185	0.002	0.002	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.936	0.984	27.864	0.160	0.160	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.858	-0.943	28.254	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.024	-0.006	28.846	0.007	0.007	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.039	-0.015	27.619	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	58	TYR	0	0.055	0.040	23.693	0.008	0.008	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.826	-0.883	27.221	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.029	0.008	25.546	0.009	0.009	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.957	-0.972	27.693	-0.184	-0.184	0.000	0.000	0.000	0.000
55	A	62	HIS	0	-0.148	-0.108	31.144	0.017	0.017	0.000	0.000	0.000	0.000
56	A	63	HIS	0	-0.021	0.007	28.882	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.000	-0.003	30.575	0.010	0.010	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.020	0.019	26.031	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.018	-0.016	29.758	0.014	0.014	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.017	0.001	28.272	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	68	ASN	0	0.021	-0.013	31.909	0.014	0.014	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.007	-0.011	34.130	0.002	0.002	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.039	-0.017	36.809	0.003	0.003	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.037	0.007	31.495	0.006	0.006	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.840	0.909	31.589	0.057	0.057	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.083	0.022	32.835	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.824	-0.906	28.793	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.920	0.956	28.331	0.086	0.086	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.001	0.005	28.422	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.762	0.866	26.629	0.064	0.064	0.000	0.000	0.000	0.000
71	A	78	PHE	0	-0.024	-0.012	20.574	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	79	THR	0	0.037	-0.002	24.044	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.015	0.018	25.195	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.029	0.017	21.894	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.054	-0.018	20.196	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.790	-0.917	20.868	-0.244	-0.244	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.043	-0.008	21.375	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.042	-0.033	17.176	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.054	-0.040	17.980	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.021	0.004	19.958	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.045	-0.023	17.752	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.044	-0.023	13.776	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.031	-0.026	16.794	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.008	0.019	19.211	0.025	0.025	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.862	-0.921	14.069	-0.660	-0.660	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.871	-0.947	15.893	-0.453	-0.453	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.949	-0.960	12.570	-0.625	-0.625	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.047	-0.028	9.764	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.006	-0.014	12.262	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.011	0.002	14.528	0.039	0.039	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.933	-0.968	8.825	-1.584	-1.584	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.137	-0.066	10.202	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	100	HIS	0	0.030	-0.003	12.403	0.045	0.045	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.942	-0.951	13.079	-0.702	-0.702	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-1.026	-1.009	9.295	-1.667	-1.667	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.157	-0.090	9.165	0.109	0.109	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.850	-0.917	15.228	-0.358	-0.358	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.018	-0.006	18.965	0.017	0.017	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.880	-0.950	20.291	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.863	0.940	13.775	0.541	0.541	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.030	0.024	15.138	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.884	-0.944	16.583	-0.390	-0.390	0.000	0.000	0.000	0.000
103	A	110	GLN	0	-0.066	-0.034	16.950	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.028	-0.008	11.600	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	112	ILE	0	0.077	0.036	13.787	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.815	-0.880	15.923	-0.235	-0.235	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.062	-0.061	12.476	0.029	0.029	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.049	-0.027	9.540	0.012	0.012	0.000	0.000	0.000	0.000
109	A	116	CYS	0	-0.008	0.011	13.460	0.031	0.031	0.000	0.000	0.000	0.000
110	A	117	ASN	0	-0.026	-0.022	16.888	0.059	0.059	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.072	-0.037	10.925	0.043	0.043	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.052	0.025	14.432	0.029	0.029	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.027	0.011	15.752	0.041	0.041	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.044	-0.034	16.251	0.032	0.032	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.000	-0.001	14.462	0.032	0.032	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.014	0.026	16.608	0.026	0.026	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.020	-0.009	19.652	0.024	0.024	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.111	-0.043	19.322	0.029	0.029	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.038	0.036	18.655	0.003	0.003	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.032	0.012	15.645	0.021	0.021	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.808	-0.925	17.779	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.035	-0.010	20.994	0.010	0.010	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.002	-0.014	17.921	0.011	0.011	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.778	-0.877	18.613	0.134	0.134	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.813	-0.861	21.617	0.044	0.044	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.044	-0.020	24.670	0.003	0.003	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.028	-0.011	20.023	0.005	0.005	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.059	-0.035	24.403	0.011	0.011	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.770	0.857	26.491	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	137	PHE	0	-0.042	-0.027	28.350	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.058	0.064	26.725	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.001	-0.010	23.379	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	140	THR	0	-0.018	-0.036	25.093	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.039	0.018	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.933	0.953	29.655	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.013	0.020	25.896	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.011	0.005	24.341	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.030	-0.021	26.637	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.765	-0.852	29.045	0.007	0.007	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.013	0.015	21.530	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.011	-0.016	26.149	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.786	0.870	27.643	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.795	0.883	27.876	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.036	0.031	24.524	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.946	-0.948	26.516	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	153	VAL	0	0.031	0.016	23.909	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.012	0.013	25.515	0.008	0.008	0.000	0.000	0.000	0.000
148	A	155	ALA	0	-0.003	-0.021	25.898	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.013	-0.014	23.620	0.008	0.008	0.000	0.000	0.000	0.000
150	A	157	SER	0	0.034	0.018	21.577	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.067	0.020	20.814	0.004	0.004	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.076	-0.026	21.772	0.014	0.014	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.037	-0.036	17.096	0.015	0.015	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.058	0.041	17.025	0.022	0.022	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.031	0.010	17.589	0.019	0.019	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.052	-0.009	18.048	0.025	0.025	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.866	-0.909	12.212	0.017	0.017	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.868	0.927	13.335	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.064	-0.026	16.160	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.034	0.014	17.054	0.026	0.026	0.000	0.000	0.000	0.000
161	A	168	PRO	0	-0.001	0.011	18.119	0.024	0.024	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.023	0.027	20.477	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.004	-0.003	21.190	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	171	ILE	0	-0.039	-0.006	21.627	0.008	0.008	0.000	0.000	0.000	0.000
165	A	172	TYR	0	0.047	-0.003	21.219	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.013	-0.011	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.014	0.020	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	CYS	0	-0.026	-0.001	29.263	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.067	0.029	32.689	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.039	0.030	35.978	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.001	-0.016	38.582	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.911	0.968	39.488	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	189	ALA	0	-0.043	-0.033	44.617	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.796	0.872	43.191	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.828	-0.859	39.151	0.020	0.020	0.000	0.000	0.000	0.000
176	A	192	LEU	0	-0.073	-0.021	35.959	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	193	THR	0	0.012	-0.010	33.389	0.002	0.002	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.001	-0.010	28.407	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.786	0.875	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.021	0.011	24.601	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.031	-0.028	24.121	0.010	0.010	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.033	0.024	18.905	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.013	-0.001	18.771	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	SER	0	0.025	0.003	17.325	0.005	0.005	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.065	0.034	12.753	0.005	0.005	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.027	0.023	14.136	0.047	0.047	0.000	0.000	0.000	0.000
187	A	203	VAL	0	-0.052	-0.014	16.299	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.876	0.921	14.592	-0.369	-0.369	0.000	0.000	0.000	0.000
189	A	205	TYR	0	0.016	0.026	19.347	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.053	0.013	21.233	0.003	0.003	0.000	0.000	0.000	0.000
191	A	207	LEU	0	0.001	0.011	23.223	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	208	SER	0	0.030	0.015	25.437	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.080	0.043	26.360	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.007	0.002	28.339	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.069	-0.036	29.683	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	PRO	0	0.031	0.030	32.389	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.033	-0.029	33.739	0.006	0.006	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.034	0.004	36.421	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.828	-0.925	39.891	0.026	0.026	0.000	0.000	0.000	0.000
200	A	216	ASP	-1	-0.818	-0.887	41.125	0.046	0.046	0.000	0.000	0.000	0.000
201	A	217	HIS	0	-0.014	0.003	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	PRO	0	0.050	0.013	36.209	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.042	0.012	34.428	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.010	-0.005	36.484	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	221	LEU	0	0.008	0.003	39.432	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.027	0.039	37.950	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.026	-0.025	37.295	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.826	-0.893	40.011	0.012	0.012	0.000	0.000	0.000	0.000
209	A	225	THR	0	-0.038	-0.044	43.361	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.881	0.944	41.822	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	227	LEU	0	0.031	0.031	41.999	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	228	PRO	0	-0.047	-0.046	36.988	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.031	0.009	37.474	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	ALA	0	-0.004	-0.011	35.311	0.002	0.002	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.048	-0.027	35.789	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.840	-0.915	35.472	0.090	0.090	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.025	-0.018	35.110	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.030	-0.033	33.785	0.006	0.006	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.045	0.020	28.213	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	236	PRO	0	-0.017	0.002	31.321	0.001	0.001	0.000	0.000	0.000	0.000
221	A	237	PHE	0	-0.004	-0.022	26.309	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	238	ARG	1	0.892	0.928	29.494	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.027	-0.004	31.916	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.048	0.029	34.305	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.868	0.936	27.385	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.873	0.930	32.858	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	243	MET	0	-0.033	-0.005	27.367	0.004	0.004	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.022	0.008	32.352	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.009	-0.009	29.747	0.011	0.011	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.020	0.031	30.800	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.055	-0.028	30.606	0.005	0.005	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.817	-0.912	31.188	0.057	0.057	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.006	0.000	31.676	0.001	0.001	0.000	0.000	0.000	0.000
234	A	250	PHE	0	0.030	0.007	32.780	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	251	PRO	0	-0.014	0.013	34.333	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.728	-0.847	33.672	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.860	0.909	33.891	0.014	0.014	0.000	0.000	0.000	0.000
238	A	254	GLN	0	-0.027	-0.017	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.849	0.910	31.311	0.010	0.010	0.000	0.000	0.000	0.000
240	A	256	VAL	0	0.015	0.009	34.041	0.001	0.001	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.025	0.004	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.013	-0.009	29.269	0.002	0.002	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.033	0.024	27.104	0.000	0.000	0.000	0.000	0.000	0.000
244	A	260	PHE	0	-0.012	-0.026	26.871	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.036	0.022	26.128	0.013	0.013	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.015	-0.018	23.565	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	263	PRO	0	0.003	0.008	26.128	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)