FMO DATABASE

FMODB ID: R8158

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4148083.753798
FMO2-HF: Nuclear repulsion	4037353.878039
FMO2-HF: Total energy	-110729.875759
FMO2-MP2: Total energy	-111059.304658

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.
-6.385	1.954	3.177	-4.183	-7.333	-0.02

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 : -0.005 / q_NPA : -0.017

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	-0.837	-0.900	3.006	-4.752	-0.162	0.016	-2.367	-2.239	-0.003
4	A	7	PRO	0	0.048	0.015	4.393	-0.981	-0.908	-0.001	-0.020	-0.051	0.000
5	A	8	ALA	0	-0.027	-0.006	5.948	0.096	0.096	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.098	-0.057	2.472	-3.730	-0.831	3.164	-1.685	-4.379	-0.017
7	A	10	HIS	1	0.820	0.926	4.175	3.721	4.310	-0.001	-0.101	-0.487	0.000
8	A	11	TRP	0	-0.046	-0.041	7.251	0.276	0.276	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.054	-0.031	10.992	0.000	0.000	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.123	0.049	12.772	0.108	0.108	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.053	-0.024	14.658	0.088	0.088	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.905	-0.948	15.739	-0.458	-0.458	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.006	0.023	18.347	0.035	0.035	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.839	-0.913	20.024	-0.220	-0.220	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.029	-0.038	20.155	0.010	0.010	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.811	-0.891	22.818	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.023	0.036	26.483	0.014	0.014	0.000	0.000	0.000	0.000
18	A	21	TYR	0	0.000	-0.036	21.959	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.035	-0.027	22.967	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.018	0.008	26.297	0.015	0.015	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.877	0.953	28.061	0.169	0.169	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.065	-0.032	24.600	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.013	0.013	28.826	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.083	-0.050	25.273	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.023	-0.017	28.604	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.008	0.022	28.248	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.929	-0.978	24.865	-0.129	-0.129	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.809	0.874	23.062	0.183	0.183	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.030	0.025	20.571	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.021	0.014	16.587	0.011	0.011	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.077	0.033	18.632	0.014	0.014	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.003	-0.024	21.424	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.045	-0.028	22.487	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.055	0.032	21.779	0.007	0.007	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.003	0.015	18.526	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.928	0.950	21.847	0.094	0.094	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.803	-0.876	25.079	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.036	0.026	20.277	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.009	-0.002	21.542	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.006	0.016	23.978	0.008	0.008	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.812	0.901	26.903	0.131	0.131	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.084	0.044	22.751	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.063	-0.050	25.101	0.010	0.010	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.035	-0.032	27.423	0.009	0.009	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.053	0.011	29.182	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.054	-0.031	25.809	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.006	0.017	29.099	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.027	-0.011	26.682	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.733	-0.847	29.313	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.016	-0.028	29.322	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.056	0.023	30.937	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.785	-0.842	29.863	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.025	0.008	29.669	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.044	-0.006	31.592	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.071	-0.024	34.775	0.007	0.007	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.027	-0.005	34.488	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.689	0.794	32.210	0.116	0.116	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.031	-0.021	27.117	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.036	0.015	24.181	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.931	0.967	22.850	0.185	0.185	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.013	-0.005	17.804	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.838	-0.880	18.287	-0.323	-0.323	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.061	0.002	16.002	0.031	0.031	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.009	0.018	19.956	0.024	0.024	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.023	-0.021	22.962	0.025	0.025	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.052	-0.018	19.332	0.016	0.016	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.000	-0.007	21.712	0.016	0.016	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.856	-0.931	24.881	-0.183	-0.183	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.764	0.903	27.015	0.192	0.192	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.007	-0.002	23.524	0.010	0.010	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.068	-0.038	24.977	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.009	0.005	27.819	0.018	0.018	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.010	-0.001	31.022	0.013	0.013	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.785	0.913	32.254	0.096	0.096	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.762	0.834	31.200	0.140	0.140	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.044	0.019	29.055	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.005	-0.018	26.096	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.027	-0.035	23.195	0.013	0.013	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.047	-0.012	21.581	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.052	0.023	17.206	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.786	-0.877	19.202	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.032	0.025	20.898	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.010	-0.012	16.985	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.015	0.003	15.844	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.014	0.012	16.431	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.015	-0.018	17.728	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.007	0.000	12.849	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.038	0.035	14.097	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.008	-0.003	15.356	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.041	-0.017	14.829	0.008	0.008	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.765	-0.888	9.653	-1.247	-1.247	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.857	0.925	13.260	0.423	0.423	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.070	-0.031	16.048	0.031	0.031	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.002	0.001	13.785	0.049	0.049	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.061	-0.021	13.975	0.053	0.053	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.006	0.017	10.260	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.005	-0.018	9.692	0.117	0.117	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.010	-0.008	7.353	-0.283	-0.283	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.072	0.046	9.071	0.119	0.119	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.058	-0.035	11.289	0.084	0.084	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.031	-0.003	14.092	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.015	0.003	17.116	0.028	0.028	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.858	0.917	20.605	0.074	0.074	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.028	0.004	23.954	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.090	-0.083	26.781	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.005	0.004	29.925	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.032	0.032	32.299	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.087	-0.033	33.177	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.060	0.025	33.588	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.078	-0.034	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.008	0.001	25.327	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.902	0.958	27.373	0.077	0.077	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.031	0.001	24.093	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.031	-0.005	19.491	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.004	-0.017	19.755	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.036	-0.017	20.875	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.029	0.018	17.164	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.016	-0.002	16.453	0.024	0.024	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.002	0.001	13.145	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.958	1.001	11.587	0.126	0.126	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.019	-0.033	12.517	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.005	0.007	12.486	0.051	0.051	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.072	-0.065	14.591	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.038	0.023	16.170	0.012	0.012	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.838	-0.888	17.644	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.842	-0.916	19.274	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.908	-0.949	16.741	0.063	0.063	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.701	0.846	17.158	0.047	0.047	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.014	-0.008	14.726	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	133	TRP	0	-0.006	-0.015	16.847	0.017	0.017	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.004	0.017	16.531	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.045	-0.024	17.809	0.019	0.019	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.783	-0.907	18.821	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.036	0.000	19.788	0.016	0.016	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.016	0.002	22.272	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.027	-0.020	23.379	0.009	0.009	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.042	0.024	25.722	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.790	0.887	28.463	0.087	0.087	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.035	0.046	27.514	0.007	0.007	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.013	-0.005	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.026	0.038	26.040	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.818	0.885	25.917	0.113	0.113	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.022	0.024	21.309	0.004	0.004	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.031	0.002	21.547	0.019	0.019	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.764	-0.861	21.288	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.036	-0.018	16.629	0.004	0.004	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.860	0.910	19.915	0.044	0.044	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.030	-0.028	22.679	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.068	-0.026	25.802	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.053	0.024	28.554	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.903	-0.955	31.256	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.833	-0.902	32.557	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.004	0.014	26.985	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.011	-0.013	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.062	-0.003	26.785	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.000	-0.005	30.669	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.904	-0.962	33.257	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.054	-0.023	32.519	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.849	0.902	33.255	0.041	0.041	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.001	-0.025	29.312	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.909	0.956	30.019	0.038	0.038	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.015	0.021	22.339	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.802	-0.861	26.455	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.884	0.939	21.540	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.839	0.897	24.629	0.030	0.030	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.003	-0.002	23.913	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.001	0.005	23.418	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.917	-0.972	24.026	0.024	0.024	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.023	-0.015	20.927	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.001	0.012	22.299	0.014	0.014	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.045	-0.027	18.622	0.006	0.006	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.792	-0.890	18.213	0.029	0.029	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.052	-0.027	19.922	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	177	TRP	0	-0.017	-0.016	18.698	0.004	0.004	0.000	0.000	0.000	0.000
175	A	178	VAL	0	-0.005	-0.010	22.701	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.013	0.020	24.791	0.005	0.005	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.039	-0.042	26.678	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.065	0.033	30.471	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.003	-0.005	32.374	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.008	-0.017	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.954	0.977	37.900	0.065	0.065	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.942	-0.956	39.521	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.015	0.012	40.283	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.082	-0.046	32.992	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.014	0.019	33.419	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.798	-0.869	29.939	-0.056	-0.056	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.792	0.880	25.939	0.113	0.113	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.016	-0.007	23.083	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.021	-0.006	23.969	0.008	0.008	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.018	0.015	17.627	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.028	0.023	16.623	0.011	0.011	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.013	-0.010	13.627	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.008	0.004	12.065	0.019	0.019	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.005	-0.007	7.048	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	198	GLN	0	-0.067	-0.005	9.173	0.043	0.043	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.026	-0.002	4.301	-0.310	-0.122	-0.001	-0.010	-0.177	0.000
197	A	200	ARG	1	0.939	0.960	9.450	1.135	1.135	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.037	0.019	10.038	0.092	0.092	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.810	-0.904	10.411	-0.456	-0.456	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.011	-0.033	13.420	0.061	0.061	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.918	-0.938	15.350	-0.296	-0.296	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.012	0.003	16.164	0.047	0.047	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.005	-0.001	17.754	0.031	0.031	0.000	0.000	0.000	0.000
204	A	207	ASN	0	0.029	0.009	19.348	0.034	0.034	0.000	0.000	0.000	0.000
205	A	208	HIS	0	0.022	0.034	20.925	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	PHE	0	-0.027	0.003	22.506	0.025	0.025	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.030	-0.031	23.678	0.015	0.015	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.002	-0.008	24.838	0.015	0.015	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.020	-0.019	26.310	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.001	0.014	27.490	0.013	0.013	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.034	-0.003	29.412	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.869	0.933	30.003	0.067	0.067	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.044	-0.015	28.653	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.050	0.006	30.676	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.005	0.006	27.010	0.003	0.003	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.031	0.042	30.212	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.086	-0.043	32.633	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.856	0.917	36.189	0.073	0.073	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.021	0.013	35.834	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.032	-0.023	30.884	0.004	0.004	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.008	0.006	33.031	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.021	-0.006	29.678	0.011	0.011	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.833	0.906	32.793	0.105	0.105	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.036	-0.020	30.202	0.006	0.006	0.000	0.000	0.000	0.000
225	A	228	HIS	0	0.056	0.036	32.961	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.008	-0.019	34.131	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.833	-0.904	35.076	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.849	0.907	37.282	0.082	0.082	0.000	0.000	0.000	0.000
229	A	232	HIS	0	-0.038	-0.020	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.032	0.018	36.355	0.004	0.004	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.019	-0.011	35.120	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.007	0.016	36.844	0.006	0.006	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.832	-0.901	37.175	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.004	0.001	38.730	0.005	0.005	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.001	-0.004	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.026	0.002	42.108	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.002	0.000	41.109	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.028	-0.030	39.519	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.042	0.032	40.144	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.828	-0.898	36.801	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	244	ARG	1	0.855	0.912	39.344	0.049	0.049	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.034	0.020	37.239	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.884	-0.917	38.698	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	247	GLY	0	-0.052	-0.031	40.231	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.066	-0.031	41.204	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.015	-0.025	42.153	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.874	-0.907	44.166	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	251	ILE	0	0.004	-0.014	43.845	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.846	0.902	45.815	0.057	0.057	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.013	0.007	46.315	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.027	-0.011	44.104	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.012	-0.029	48.002	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.055	0.007	46.842	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.003	0.000	47.209	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.747	-0.843	48.065	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.046	-0.013	42.588	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.021	0.003	43.420	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.907	-0.945	43.487	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.018	0.006	41.801	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.024	-0.019	38.186	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	264	ASN	0	0.023	0.015	39.082	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.977	-0.991	40.471	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.050	-0.027	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.082	-0.050	35.415	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.842	-0.900	35.401	-0.110	-0.110	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.037	-0.017	33.344	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.862	-0.938	36.480	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.042	-0.019	35.985	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.016	0.007	38.169	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.071	0.032	41.426	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.016	-0.008	42.434	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.743	-0.830	37.683	-0.103	-0.103	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.041	0.031	41.005	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.903	-0.934	43.062	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.006	-0.013	41.584	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.055	-0.027	38.568	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.077	-0.072	42.187	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.067	-0.043	45.431	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.037	0.039	42.970	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.013	-0.021	43.024	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	TRP	0	0.010	-0.009	40.517	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.016	0.020	42.426	0.002	0.002	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.929	-0.958	45.384	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.796	0.908	41.412	0.059	0.059	0.000	0.000	0.000	0.000

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