FMO DATABASE

FMODB ID: ZV2YN

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	OptH
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	-4149711.862979
FMO2-HF: Nuclear repulsion	4038983.198867
FMO2-HF: Total energy	-110728.664112
FMO2-MP2: Total energy	-111058.285113

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.
-6.326	2.108	2.577	-3.988	-7.022	-0.024

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 : -0.021

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	-0.843	-0.893	3.093	-4.823	-0.277	0.014	-2.311	-2.248	-0.004
4	A	7	PRO	0	0.035	0.008	4.338	-1.035	-0.961	-0.001	-0.022	-0.050	0.000
5	A	8	ALA	0	-0.038	-0.020	5.927	0.098	0.098	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.091	-0.053	2.890	-3.716	-0.644	2.566	-1.550	-4.089	-0.020
7	A	10	HIS	1	0.835	0.932	3.940	3.974	4.546	-0.001	-0.098	-0.473	0.000
8	A	11	TRP	0	-0.045	-0.032	7.630	0.301	0.301	0.000	0.000	0.000	0.000
9	A	12	ASN	0	-0.009	0.012	10.985	0.030	0.030	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.111	0.046	12.963	0.107	0.107	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.049	-0.027	14.538	0.087	0.087	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.943	-0.977	15.466	-0.472	-0.472	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.003	0.020	18.432	0.035	0.035	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.832	-0.904	20.139	-0.215	-0.215	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.028	-0.040	20.118	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.816	-0.908	22.955	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.010	0.026	26.639	0.014	0.014	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.003	-0.060	22.523	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.039	-0.030	23.071	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.019	0.009	26.546	0.014	0.014	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.889	0.959	28.284	0.170	0.170	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.061	-0.033	24.946	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.003	0.008	29.071	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.091	-0.051	25.059	0.005	0.005	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.034	-0.024	28.728	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.013	0.024	28.212	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.946	-0.981	24.605	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.823	0.892	23.024	0.178	0.178	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.034	0.027	20.563	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.007	0.007	16.673	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.091	0.037	18.615	0.013	0.013	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.014	-0.033	21.409	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.045	-0.030	22.458	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.057	0.042	21.503	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.006	0.016	18.646	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.939	0.953	21.875	0.092	0.092	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.830	-0.894	25.137	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.022	0.020	20.455	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.013	0.002	21.682	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	TYR	0	0.007	0.027	24.077	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.845	0.930	27.118	0.129	0.129	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.072	0.059	22.503	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.067	-0.063	25.209	0.010	0.010	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.041	-0.029	27.535	0.009	0.009	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.049	0.010	29.321	0.009	0.009	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.047	-0.028	26.126	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.006	0.009	29.292	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.019	-0.007	26.665	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.720	-0.842	29.453	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.011	-0.030	29.465	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.045	0.022	31.066	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.808	-0.867	29.971	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.026	0.009	29.866	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.036	-0.002	31.772	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.077	-0.028	34.950	0.007	0.007	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.025	-0.005	34.690	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.716	0.838	32.050	0.120	0.120	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.038	-0.022	27.113	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.036	0.018	24.436	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.925	0.959	22.768	0.191	0.191	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.017	-0.003	18.118	0.004	0.004	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.850	-0.892	18.178	-0.335	-0.335	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.044	-0.005	16.330	0.032	0.032	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.016	0.023	19.880	0.024	0.024	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.026	-0.011	22.853	0.025	0.025	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.068	-0.028	19.617	0.016	0.016	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.005	-0.002	21.339	0.027	0.027	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.869	-0.933	25.085	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.784	0.900	27.288	0.202	0.202	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.019	-0.006	24.015	0.010	0.010	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.067	-0.036	25.439	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.001	0.003	27.674	0.019	0.019	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.010	0.000	31.325	0.014	0.014	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.784	0.915	32.545	0.098	0.098	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.755	0.826	31.565	0.145	0.145	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.036	0.006	29.290	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.017	-0.012	26.288	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.023	-0.049	23.310	0.014	0.014	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.050	-0.018	21.613	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.056	0.034	17.612	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.780	-0.849	19.371	-0.241	-0.241	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.058	0.046	21.115	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.010	-0.010	17.050	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.007	0.001	16.062	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.014	0.014	16.704	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.012	-0.020	17.944	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.011	0.002	13.046	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.039	0.036	14.367	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.016	-0.007	15.684	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.041	-0.017	14.955	0.012	0.012	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.770	-0.900	9.772	-1.283	-1.283	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.868	0.944	13.280	0.429	0.429	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.075	-0.034	16.001	0.036	0.036	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.007	0.000	13.772	0.051	0.051	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.072	-0.021	13.940	0.057	0.057	0.000	0.000	0.000	0.000
96	A	99	GLY	0	-0.004	0.014	10.233	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.001	-0.018	9.744	0.105	0.105	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.022	-0.005	7.543	-0.245	-0.245	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.075	0.038	9.021	0.130	0.130	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.045	-0.028	11.129	0.068	0.068	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.039	0.012	13.930	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.009	-0.009	16.968	0.028	0.028	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.862	0.926	20.472	0.092	0.092	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.032	0.006	23.829	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.113	-0.087	26.637	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.006	0.014	29.818	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.015	0.016	32.148	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.074	-0.027	32.985	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.056	0.022	33.649	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.078	-0.034	32.302	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.013	0.004	25.637	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.889	0.941	27.522	0.087	0.087	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.034	-0.003	24.323	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.031	-0.010	19.704	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.007	-0.027	19.909	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.036	-0.018	20.791	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.036	0.018	17.165	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.016	0.000	16.405	0.026	0.026	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.011	-0.002	13.426	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.964	1.009	11.201	0.171	0.171	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.022	-0.036	12.454	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.005	0.007	12.489	0.046	0.046	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.054	-0.034	14.564	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.039	0.021	16.172	0.014	0.014	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.848	-0.909	17.657	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.844	-0.901	19.269	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.879	-0.943	16.762	0.070	0.070	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.741	0.872	17.278	0.043	0.043	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.024	-0.008	15.009	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	133	TRP	0	-0.012	-0.020	16.907	0.016	0.016	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.003	0.017	16.892	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.047	-0.024	17.758	0.021	0.021	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.779	-0.907	18.816	-0.208	-0.208	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.040	0.004	19.866	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.013	-0.001	22.288	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.035	-0.023	23.450	0.009	0.009	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.045	0.023	25.732	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.816	0.914	28.481	0.094	0.094	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.034	0.043	27.537	0.007	0.007	0.000	0.000	0.000	0.000
140	A	143	PRO	0	0.002	-0.014	25.011	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.040	0.041	26.051	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.818	0.872	25.913	0.114	0.114	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.013	0.023	21.274	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.010	-0.020	21.985	0.017	0.017	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.822	-0.917	21.410	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.038	-0.018	16.390	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.882	0.929	20.076	0.045	0.045	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.037	-0.030	22.835	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.061	-0.027	25.762	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.084	0.037	28.740	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.903	-0.952	31.436	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.883	-0.955	32.790	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.028	0.006	27.252	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.021	-0.007	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.060	-0.003	26.598	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.020	-0.017	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.875	-0.944	33.235	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.080	-0.030	32.384	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.867	0.930	33.163	0.044	0.044	0.000	0.000	0.000	0.000
160	A	163	PHE	0	-0.001	-0.025	29.297	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.968	0.988	30.094	0.043	0.043	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.016	0.019	22.589	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.862	-0.923	26.682	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.940	0.969	21.946	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.842	0.920	24.739	0.040	0.040	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.026	0.006	23.970	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.019	0.001	23.443	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.919	-0.969	24.050	0.008	0.008	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.027	-0.019	20.859	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.015	0.009	22.175	0.013	0.013	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.052	-0.031	18.717	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.846	-0.923	18.313	0.021	0.021	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.057	-0.032	20.014	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	177	TRP	0	0.009	0.002	18.488	0.009	0.009	0.000	0.000	0.000	0.000
175	A	178	VAL	0	-0.008	-0.013	22.890	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.006	0.021	24.841	0.007	0.007	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.018	-0.010	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.063	0.026	30.517	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.007	-0.007	32.291	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.014	-0.011	36.037	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.939	0.977	37.796	0.068	0.068	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.950	-0.962	39.404	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.009	0.026	40.222	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.096	-0.056	32.887	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.010	0.016	33.276	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.798	-0.860	30.030	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.831	0.915	26.081	0.119	0.119	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.022	0.010	22.711	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.036	-0.006	24.050	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.024	0.012	17.598	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.037	0.031	16.737	0.011	0.011	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.008	-0.010	13.673	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.002	0.004	12.184	0.011	0.011	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.013	-0.012	7.206	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	198	GLN	0	-0.047	0.002	9.302	0.048	0.048	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.018	-0.022	4.728	-0.535	-0.365	-0.001	-0.007	-0.162	0.000
197	A	200	ARG	1	0.946	0.964	9.593	1.170	1.170	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.040	0.021	10.136	0.096	0.096	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.806	-0.889	10.566	-0.519	-0.519	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.021	-0.036	13.593	0.064	0.064	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.930	-0.948	15.551	-0.292	-0.292	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.006	0.012	16.194	0.048	0.048	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.003	-0.011	17.929	0.033	0.033	0.000	0.000	0.000	0.000
204	A	207	ASN	0	0.056	0.032	19.544	0.039	0.039	0.000	0.000	0.000	0.000
205	A	208	HIS	0	0.040	0.051	21.110	0.015	0.015	0.000	0.000	0.000	0.000
206	A	209	PHE	0	-0.031	0.019	22.677	0.027	0.027	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.019	-0.024	23.982	0.016	0.016	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.024	-0.024	24.999	0.016	0.016	0.000	0.000	0.000	0.000
209	A	212	THR	0	-0.022	-0.040	26.363	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	SER	0	0.002	0.012	27.767	0.013	0.013	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.026	-0.003	29.578	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.874	0.936	30.082	0.076	0.076	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.060	-0.030	28.735	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.066	0.013	30.847	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.017	0.046	26.959	0.003	0.003	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.025	0.050	30.501	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.096	-0.072	32.830	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.960	0.984	36.385	0.079	0.079	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.001	0.001	35.906	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.040	-0.014	31.283	0.004	0.004	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.013	0.005	33.122	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.008	0.008	29.819	0.012	0.012	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.840	0.920	32.907	0.110	0.110	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.040	-0.026	30.325	0.006	0.006	0.000	0.000	0.000	0.000
225	A	228	HIS	0	0.053	0.034	33.067	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.002	-0.024	34.167	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.881	-0.941	35.135	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.881	0.942	37.348	0.084	0.084	0.000	0.000	0.000	0.000
229	A	232	HIS	0	-0.048	-0.028	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	HIS	0	0.043	0.037	36.417	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.028	-0.010	35.084	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.002	0.014	36.903	0.006	0.006	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.916	-0.965	37.237	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.010	-0.003	38.764	0.005	0.005	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.007	-0.008	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.025	0.003	42.206	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.003	0.003	41.097	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.024	-0.026	39.075	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.032	0.022	40.183	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.845	-0.925	37.225	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	244	ARG	1	0.940	0.967	39.352	0.052	0.052	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.034	0.016	37.251	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.865	-0.889	38.652	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	247	GLY	0	-0.056	-0.030	40.147	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.097	-0.067	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.000	-0.038	42.034	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.969	-0.958	44.138	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	251	ILE	0	0.017	-0.010	43.755	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.949	0.977	45.839	0.061	0.061	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.017	0.000	46.355	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.012	-0.013	44.220	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.031	-0.019	48.082	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	PRO	0	0.054	0.002	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.009	0.003	47.356	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.843	-0.920	48.281	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.036	-0.008	42.439	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.004	-0.004	43.583	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.896	-0.936	43.682	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.028	0.010	41.811	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.032	-0.024	38.380	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	264	ASN	0	0.034	0.020	39.270	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.982	-1.001	40.678	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.042	-0.023	40.418	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.078	-0.048	35.718	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.854	-0.915	35.620	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.046	-0.020	33.928	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.869	-0.944	36.701	-0.090	-0.090	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.040	-0.031	36.343	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.012	0.009	38.309	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.075	0.033	41.574	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.015	-0.008	42.358	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.737	-0.843	38.086	-0.106	-0.106	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.023	0.022	41.181	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.911	-0.956	43.275	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.011	-0.021	41.728	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.048	-0.031	38.598	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.061	-0.042	42.356	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.076	-0.033	45.622	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.045	0.035	43.098	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.018	-0.020	43.127	0.001	0.001	0.000	0.000	0.000	0.000
281	A	284	TRP	0	-0.002	-0.014	40.649	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.015	0.011	42.603	0.001	0.001	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.940	-0.960	45.459	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.813	0.920	41.273	0.064	0.064	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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