FMO DATABASE

FMODB ID: QV81Y

Calculation Name: 3D9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5YYQ3

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4147175.279052
FMO2-HF: Nuclear repulsion	4036444.546422
FMO2-HF: Total energy	-110730.73263
FMO2-MP2: Total energy	-111060.036596

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:4:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-5.842	0.959	2.942	-3.148	-6.593	-0.018

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	6	ASP	-1	-0.854	-0.921	3.049	-3.811	-0.920	0.046	-1.414	-1.523	-0.001
4	A	7	PRO	0	0.038	0.019	4.509	-0.987	-0.948	-0.001	-0.013	-0.025	0.000
5	A	8	ALA	0	-0.010	0.005	6.012	0.183	0.183	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.078	-0.042	2.496	-3.884	-0.676	2.899	-1.630	-4.476	-0.017
7	A	10	HIS	1	0.814	0.915	4.518	3.424	3.865	-0.001	-0.070	-0.370	0.000
8	A	11	TRP	0	-0.034	-0.031	7.322	0.279	0.279	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.038	-0.030	10.934	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.090	0.036	12.940	0.123	0.123	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.064	-0.026	14.822	0.090	0.090	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.881	-0.934	15.688	-0.514	-0.514	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.023	0.015	18.694	0.041	0.041	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.820	-0.913	20.447	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.016	-0.025	19.957	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.820	-0.875	22.891	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.016	0.015	26.565	0.014	0.014	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.015	-0.034	22.144	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.025	-0.024	23.046	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.008	-0.001	26.498	0.014	0.014	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.826	0.924	28.240	0.173	0.173	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.057	-0.020	25.071	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.002	0.003	29.335	0.008	0.008	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.094	-0.051	25.080	0.007	0.007	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.040	-0.028	28.850	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.022	0.026	27.786	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.912	-0.968	24.694	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.810	0.867	23.212	0.162	0.162	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.014	0.010	20.539	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.027	0.022	16.610	0.007	0.007	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.036	0.014	18.563	0.016	0.016	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.017	-0.020	21.308	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.059	-0.029	22.409	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.051	0.032	21.699	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.001	0.011	18.328	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.919	0.949	21.652	0.066	0.066	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.779	-0.851	25.075	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.041	0.020	20.429	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.019	0.005	21.734	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.008	0.012	24.198	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.806	0.900	26.896	0.120	0.120	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.074	0.037	22.761	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.052	-0.042	25.204	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.050	-0.030	27.628	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.013	0.015	29.648	0.009	0.009	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.019	-0.003	25.746	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.004	0.014	28.991	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.017	-0.002	26.474	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.750	-0.855	29.078	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.002	-0.030	28.892	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.039	0.020	30.568	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.782	-0.841	29.488	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.032	0.022	29.513	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.055	-0.018	31.472	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.032	-0.002	34.577	0.008	0.008	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.028	-0.006	34.330	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.708	0.798	31.883	0.129	0.129	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.035	-0.017	26.724	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.038	0.018	23.621	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.921	0.967	22.335	0.216	0.216	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.012	-0.008	17.140	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.815	-0.873	17.891	-0.362	-0.362	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.044	0.007	15.713	0.039	0.039	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.005	0.026	19.767	0.026	0.026	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.014	-0.026	23.220	0.029	0.029	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.047	-0.013	19.016	0.017	0.017	0.000	0.000	0.000	0.000
67	A	70	GLN	0	-0.007	-0.012	21.928	0.028	0.028	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.865	-0.939	24.871	-0.193	-0.193	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.721	0.865	26.653	0.208	0.208	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.009	-0.007	23.152	0.011	0.011	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.058	-0.031	25.122	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.005	-0.005	27.515	0.021	0.021	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.013	-0.007	30.925	0.015	0.015	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.774	0.895	32.173	0.099	0.099	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.743	0.821	31.063	0.151	0.151	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.060	0.029	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.009	-0.008	25.915	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.005	-0.014	22.821	0.014	0.014	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.052	-0.006	21.376	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.054	0.013	16.857	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.787	-0.871	18.855	-0.253	-0.253	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.008	0.013	20.736	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.005	-0.001	16.606	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.023	0.007	15.539	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.024	0.014	16.267	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.012	-0.008	17.766	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.016	0.004	12.755	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.036	0.024	14.040	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.010	-0.002	15.332	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.051	-0.024	14.917	0.022	0.022	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.777	-0.899	9.598	-1.332	-1.332	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.821	0.896	13.093	0.407	0.407	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.040	-0.010	16.130	0.043	0.043	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.012	0.012	13.942	0.051	0.051	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.039	-0.017	13.945	0.051	0.051	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.006	0.018	10.076	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.004	-0.014	9.414	0.102	0.102	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.017	-0.007	7.370	-0.337	-0.337	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.080	0.048	9.333	0.116	0.116	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.063	-0.039	11.010	0.099	0.099	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.043	-0.001	13.840	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.019	-0.006	16.734	0.033	0.033	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.870	0.928	20.333	0.079	0.079	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.043	0.017	23.793	0.010	0.010	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.106	-0.083	26.695	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.010	0.004	29.588	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.038	0.030	32.270	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.081	-0.025	33.157	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.025	0.007	33.139	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.052	-0.025	32.354	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.006	-0.014	25.209	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.929	0.969	27.368	0.077	0.077	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.029	0.009	24.577	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.033	-0.010	19.513	0.004	0.004	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.006	-0.004	19.931	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.045	-0.025	20.847	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.049	0.020	17.188	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.028	-0.008	16.400	0.027	0.027	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.013	0.015	13.438	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.899	0.948	12.166	0.075	0.075	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.002	-0.006	12.668	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.014	-0.001	12.570	0.054	0.054	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.067	-0.059	14.583	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.017	0.012	16.284	0.023	0.023	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.832	-0.886	18.101	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.832	-0.907	19.730	0.031	0.031	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.908	-0.950	16.767	0.150	0.150	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.695	0.834	17.022	0.003	0.003	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.017	-0.012	15.000	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	133	TRP	0	-0.009	-0.009	16.912	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.010	0.009	16.449	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.027	-0.017	17.964	0.018	0.018	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.771	-0.882	19.291	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.005	-0.011	19.710	0.017	0.017	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.016	0.007	22.166	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.018	-0.030	23.089	0.007	0.007	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.054	0.033	25.818	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.739	0.862	28.560	0.082	0.082	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.061	0.057	27.707	0.008	0.008	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.000	-0.007	24.884	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.035	0.042	26.268	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.812	0.882	26.339	0.101	0.101	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.032	0.032	21.508	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.025	-0.003	21.648	0.020	0.020	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.738	-0.840	21.531	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.032	-0.009	17.010	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.843	0.899	20.235	0.019	0.019	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.019	-0.024	23.038	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.045	-0.020	26.247	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.052	0.035	28.909	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.888	-0.953	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.816	-0.886	32.764	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.013	0.007	27.361	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.007	-0.013	32.992	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.056	-0.016	26.902	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.004	0.001	30.819	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.875	-0.947	33.623	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.041	-0.018	32.770	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.845	0.917	33.357	0.036	0.036	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.002	-0.024	29.191	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.864	0.924	30.273	0.028	0.028	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.034	-0.008	22.548	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.774	-0.839	26.989	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.844	0.908	20.582	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.823	0.888	25.063	0.025	0.025	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.003	-0.008	23.868	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.014	0.007	23.321	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.911	-0.963	23.701	0.020	0.020	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.018	-0.009	20.396	0.005	0.005	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.008	0.020	22.365	0.016	0.016	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.073	-0.048	18.304	0.006	0.006	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.748	-0.850	17.736	0.054	0.054	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.024	-0.010	19.233	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	177	TRP	0	-0.012	-0.017	18.543	0.003	0.003	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.002	-0.016	22.569	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.036	0.020	24.607	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.022	-0.030	26.386	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.058	0.020	30.202	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.031	0.013	32.407	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.037	0.006	35.736	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.878	0.940	37.939	0.063	0.063	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.886	-0.925	39.580	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.021	0.001	40.205	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.071	-0.029	32.770	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.003	0.006	33.384	0.002	0.002	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.776	-0.854	29.562	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.766	0.848	26.028	0.108	0.108	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.009	-0.023	22.845	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.023	0.002	23.967	0.009	0.009	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.014	-0.002	17.546	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.022	0.015	16.609	0.014	0.014	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.017	-0.030	13.821	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.004	0.007	11.732	0.040	0.040	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.009	-0.006	6.797	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	198	GLN	0	-0.069	-0.006	8.903	0.053	0.053	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.032	0.006	3.985	-0.287	-0.065	-0.001	-0.021	-0.199	0.000
197	A	200	ARG	1	0.920	0.941	9.198	1.254	1.254	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.038	0.028	9.984	0.105	0.105	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.805	-0.901	10.557	-0.561	-0.561	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.003	-0.030	13.368	0.074	0.074	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.930	-0.943	15.107	-0.378	-0.378	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.016	-0.006	16.052	0.056	0.056	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.002	0.000	17.744	0.040	0.040	0.000	0.000	0.000	0.000
204	A	207	ASN	0	0.035	0.014	19.255	0.044	0.044	0.000	0.000	0.000	0.000
205	A	208	HIS	0	0.028	0.039	20.935	0.017	0.017	0.000	0.000	0.000	0.000
206	A	209	PHE	0	0.004	0.007	22.448	0.030	0.030	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.026	-0.022	23.499	0.019	0.019	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.006	0.003	24.735	0.017	0.017	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.027	-0.022	26.250	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.007	0.008	27.273	0.015	0.015	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.032	0.000	29.180	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.863	0.936	29.883	0.085	0.085	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.019	-0.010	28.260	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.025	0.000	30.226	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.009	0.013	26.820	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.028	0.017	30.428	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.113	-0.054	32.561	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.871	0.899	35.703	0.083	0.083	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.027	0.032	35.549	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.047	-0.021	30.545	0.005	0.005	0.000	0.000	0.000	0.000
221	A	224	LEU	0	0.001	0.008	32.709	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.034	-0.036	29.616	0.013	0.013	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.801	0.891	32.777	0.103	0.103	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.022	0.005	30.659	0.008	0.008	0.000	0.000	0.000	0.000
225	A	228	HIS	0	0.055	0.025	33.216	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.001	-0.011	34.562	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.833	-0.894	35.470	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.826	0.880	37.581	0.079	0.079	0.000	0.000	0.000	0.000
229	A	232	HIS	0	-0.025	-0.022	32.496	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.050	0.032	36.489	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.002	-0.013	34.912	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.027	0.015	36.742	0.006	0.006	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.822	-0.886	36.905	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.017	-0.010	38.592	0.006	0.006	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.006	0.001	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.034	-0.013	41.624	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.025	0.020	41.252	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.038	-0.025	39.235	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.001	0.008	40.420	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.811	-0.890	36.702	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	244	ARG	1	0.838	0.900	39.419	0.048	0.048	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.009	0.016	37.026	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.863	-0.921	38.517	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	247	GLY	0	-0.002	-0.013	40.505	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.075	-0.030	41.483	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.009	-0.022	42.087	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.865	-0.907	43.886	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	251	ILE	0	0.018	-0.003	43.705	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.809	0.884	45.634	0.059	0.059	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.010	0.017	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.039	-0.009	43.985	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.033	-0.046	47.929	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.045	-0.004	46.531	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.005	0.004	46.784	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.718	-0.818	47.860	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.036	0.001	42.377	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.022	-0.002	43.000	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.929	-0.948	43.290	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.024	-0.003	41.835	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.042	-0.026	37.822	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	ASN	0	0.025	0.018	39.042	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.969	-0.975	40.444	-0.072	-0.072	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.060	-0.031	40.396	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.077	-0.052	35.421	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.828	-0.893	35.139	-0.113	-0.113	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.043	-0.014	33.024	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.830	-0.913	36.399	-0.093	-0.093	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.033	-0.025	35.709	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.008	0.004	38.044	0.006	0.006	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.048	0.029	41.198	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.050	0.010	42.461	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.789	-0.861	37.317	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.012	0.006	40.650	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.897	-0.933	42.827	-0.070	-0.070	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.018	0.001	41.362	0.003	0.003	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.030	-0.015	38.331	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.028	-0.041	41.844	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.070	-0.059	45.159	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.031	0.041	42.732	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.018	-0.026	43.218	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	TRP	0	0.005	-0.005	40.173	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.019	0.023	42.019	0.002	0.002	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.924	-0.956	45.208	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.779	0.897	41.808	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)