FMO DATABASE

FMODB ID: 496MN

Calculation Name: 3U1V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U1V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4929475.013291
FMO2-HF: Nuclear repulsion	4799126.836501
FMO2-HF: Total energy	-130348.176791
FMO2-MP2: Total energy	-130725.70581

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:1:MET)

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

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.
-11.249	-4.676	6.332	-3.356	-9.546	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.026

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	3	THR	0	0.007	0.011	3.157	-0.985	2.763	0.094	-2.102	-1.740	0.000
4	A	4	ILE	0	-0.028	-0.017	5.898	-0.432	-0.432	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.032	0.014	8.405	0.160	0.160	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.042	-0.019	11.824	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.020	14.129	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.032	-0.017	15.696	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.010	0.001	19.641	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.003	0.024	23.396	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.024	-0.027	24.937	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.019	0.007	26.930	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.016	-0.005	26.594	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.018	-0.006	20.372	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.008	0.010	24.286	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.086	0.024	24.071	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.046	0.022	23.846	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.899	0.952	20.356	0.148	0.148	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.047	0.018	19.089	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.023	0.012	19.056	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.000	0.013	20.124	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.039	-0.022	16.574	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.000	0.003	14.621	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.907	0.936	14.539	0.214	0.214	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.060	0.036	12.423	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.018	-0.010	9.116	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.013	0.011	9.440	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.910	-0.956	9.732	-0.573	-0.573	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.006	-0.015	7.011	-0.249	-0.249	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.023	-0.023	4.853	-0.675	-0.607	-0.001	-0.002	-0.064	0.000
31	A	31	HIS	1	0.784	0.894	4.381	0.740	0.940	0.000	-0.023	-0.176	0.000
32	A	32	GLU	-1	-0.922	-0.952	3.806	-1.745	-1.130	0.014	-0.132	-0.497	0.000
33	A	33	TYR	0	-0.048	-0.048	2.286	-3.614	-1.733	3.763	-1.793	-3.851	-0.020
34	A	34	ASN	0	0.031	0.019	2.736	-0.603	-0.549	2.425	0.427	-2.906	-0.003
35	A	35	CYS	0	-0.048	-0.007	4.148	-0.786	-0.899	0.039	0.271	-0.197	0.001
36	A	36	TYR	0	0.032	0.011	6.961	0.058	0.058	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.018	-0.026	9.447	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.004	0.024	13.420	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.059	0.016	16.663	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.035	0.019	19.961	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.749	-0.880	22.093	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.005	-0.011	24.923	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.016	-0.006	24.344	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	0.015	26.525	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.020	-0.005	28.406	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.049	-0.016	29.527	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.010	0.000	32.096	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.022	0.000	33.997	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.012	-0.005	31.069	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.831	-0.906	34.375	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.010	-0.004	34.214	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.001	0.010	33.406	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.767	-0.878	32.946	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.001	0.007	28.431	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.957	0.973	28.752	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.021	0.020	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.028	-0.020	27.508	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	-0.007	23.565	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.831	0.922	23.239	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.786	0.853	23.544	0.044	0.044	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.009	-0.007	20.393	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.030	0.013	19.002	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.051	0.027	18.948	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.042	-0.017	20.601	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.016	-0.016	14.883	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.039	0.025	14.573	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.040	0.013	16.810	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.044	-0.032	15.967	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.004	-0.001	15.008	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.055	-0.015	10.929	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.741	-0.852	9.002	-0.350	-0.350	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.019	0.004	9.208	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.073	-0.070	9.678	0.101	0.101	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.013	4.797	-0.309	-0.241	-0.001	0.000	-0.066	0.000
75	A	75	ALA	0	-0.006	0.021	4.796	-0.364	-0.312	-0.001	-0.002	-0.049	0.000
76	A	76	THR	0	-0.039	-0.023	7.490	0.113	0.113	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.010	0.007	10.587	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.042	0.016	13.869	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.003	0.005	16.981	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.039	0.007	20.374	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.129	-0.099	21.447	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.850	-0.915	20.535	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.028	-0.004	18.242	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.014	0.006	21.684	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.029	0.014	20.835	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.039	-0.011	17.611	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.016	22.433	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.050	-0.027	24.870	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.045	0.012	21.902	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.009	0.011	23.847	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.003	-0.003	25.769	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.004	0.005	24.565	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.019	0.005	21.755	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.021	-0.014	26.401	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.068	-0.020	29.705	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.100	-0.048	26.384	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.000	0.008	28.824	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.012	-0.008	30.323	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.059	0.017	33.541	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.083	0.044	35.378	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.874	-0.908	30.670	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.009	0.003	30.010	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.894	-0.959	32.545	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.851	0.928	31.438	0.086	0.086	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.019	-0.001	28.461	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.060	-0.074	31.208	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.082	0.047	28.486	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.036	0.018	31.947	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.909	0.997	33.825	0.084	0.084	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.920	-0.966	33.006	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.023	-0.004	32.861	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.049	-0.041	37.226	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.037	0.017	39.261	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.050	-0.020	41.828	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.841	0.914	39.236	0.053	0.053	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.879	-0.932	45.004	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.034	-0.016	44.475	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.023	-0.021	37.941	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.023	-0.006	35.442	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.078	0.019	36.634	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.025	0.033	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.021	-0.020	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.034	0.001	31.945	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.010	-0.036	31.060	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.012	0.018	24.608	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.011	0.002	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.017	0.008	24.344	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.049	0.024	24.071	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.033	-0.024	18.854	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.031	0.007	19.810	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.007	-0.001	19.313	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.074	-0.032	18.225	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.013	0.017	14.371	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.010	0.007	14.403	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.041	-0.017	15.188	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.043	-0.004	11.186	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.014	0.000	10.243	0.021	0.021	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.017	-0.021	9.546	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.756	-0.857	6.850	-1.703	-1.703	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.021	-0.001	7.285	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.056	0.014	10.522	0.082	0.082	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.021	-0.004	12.560	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.008	0.016	15.361	0.036	0.036	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.007	-0.016	18.991	0.024	0.024	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.800	-0.880	21.195	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.028	0.006	24.663	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.024	0.027	22.177	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.820	0.882	22.167	0.216	0.216	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.084	0.055	23.649	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.041	0.033	22.863	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.020	0.028	16.597	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.763	-0.873	20.822	-0.210	-0.210	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.006	-0.006	23.239	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.019	-0.022	18.460	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.819	0.883	17.848	0.309	0.309	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.872	-0.912	20.502	-0.116	-0.116	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.005	-0.015	23.558	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.022	0.020	18.869	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.817	-0.915	20.766	-0.212	-0.212	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.673	0.799	22.434	0.103	0.103	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.032	0.003	22.261	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.075	0.038	18.373	0.035	0.035	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.836	0.919	22.781	0.092	0.092	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.804	0.907	26.025	0.054	0.054	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.030	0.006	25.285	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.018	0.030	24.118	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-1.000	-1.001	16.634	-0.215	-0.215	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.054	-0.029	17.712	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.022	-0.027	16.020	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.042	0.014	10.557	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.059	-0.022	13.852	0.048	0.048	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.016	0.007	13.261	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.828	-0.910	12.994	-0.359	-0.359	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.040	-0.028	13.630	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.885	0.955	8.783	0.817	0.817	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.009	0.004	13.970	0.052	0.052	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.035	-0.024	15.538	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.844	0.925	16.558	0.306	0.306	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.035	0.017	18.184	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.024	0.007	21.290	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.000	0.006	23.773	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.824	0.890	23.026	0.176	0.176	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.006	0.018	25.274	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.023	-0.004	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.001	-0.007	31.465	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.012	-0.021	32.833	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.047	-0.032	35.594	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.777	-0.881	37.185	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.010	0.009	35.378	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.003	0.008	35.426	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.842	0.913	34.150	0.079	0.079	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.005	0.005	28.774	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.066	0.001	28.281	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.046	-0.052	27.806	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.019	0.002	26.763	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.006	-0.002	29.827	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.906	32.791	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.013	-0.011	35.158	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.012	0.030	38.024	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.053	0.021	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.879	0.922	36.019	0.060	0.060	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.011	0.013	34.473	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.043	0.012	30.049	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.025	0.023	29.240	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.057	-0.053	27.910	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.017	-0.012	21.508	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.004	0.017	26.137	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.755	-0.831	28.898	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.751	-0.838	31.641	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.086	0.028	34.301	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.984	0.999	35.329	0.045	0.045	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.063	-0.072	34.978	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.029	0.028	30.983	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.778	-0.871	34.594	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.810	0.899	37.899	0.058	0.058	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.780	0.900	33.308	0.084	0.084	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.052	0.027	32.377	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.835	0.886	36.493	0.062	0.062	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.093	-0.057	40.082	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.001	0.023	36.971	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.001	0.006	38.913	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.047	-0.019	39.396	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.799	-0.895	41.590	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.020	-0.003	44.182	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.788	-0.826	44.836	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.004	0.007	46.426	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.089	-0.062	43.665	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.017	-0.017	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.910	0.945	38.491	0.066	0.066	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.012	-0.021	31.678	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.836	-0.917	36.425	-0.081	-0.081	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.904	0.949	31.302	0.125	0.125	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.910	-0.959	36.090	-0.100	-0.100	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.028	-0.014	39.245	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.776	0.873	39.849	0.073	0.073	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.040	0.034	36.819	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.002	-0.010	35.849	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.006	-0.005	36.048	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.059	0.027	34.250	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.029	-0.007	31.027	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.040	-0.023	31.231	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.034	0.019	31.996	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.008	0.009	26.657	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.022	-0.002	27.249	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.015	-0.007	27.462	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.027	-0.004	27.389	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.030	-0.036	22.955	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.059	-0.023	22.889	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.013	-0.026	24.693	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.028	-0.004	23.989	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.049	-0.029	24.778	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.009	-0.024	27.776	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.008	-0.005	28.865	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.801	-0.876	31.014	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.880	-0.924	30.342	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.000	0.003	30.411	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.855	-0.930	34.418	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.840	0.908	37.026	0.064	0.064	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.004	0.011	34.540	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.093	-0.083	35.517	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.800	-0.873	40.120	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.032	-0.013	42.711	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.782	0.883	41.789	0.060	0.060	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.093	0.039	43.890	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.028	-0.062	41.279	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.017	0.006	41.395	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.014	0.005	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.052	0.031	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.807	0.890	36.957	0.064	0.064	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.028	-0.023	37.210	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.788	-0.853	35.791	-0.070	-0.070	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.006	0.003	31.035	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.011	-0.009	32.414	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.005	-0.006	33.101	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.013	0.014	28.472	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.023	-0.009	28.428	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.010	-0.015	28.563	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.810	-0.890	28.773	-0.084	-0.084	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.050	-0.023	23.396	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.044	-0.028	24.537	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.812	0.899	26.352	0.086	0.086	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.025	0.015	23.794	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.057	-0.021	21.168	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.049	-0.058	23.417	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.868	-0.930	26.168	-0.073	-0.073	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.871	0.928	19.653	0.168	0.168	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.005	-0.006	23.253	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.015	0.005	24.206	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.040	0.016	24.426	0.009	0.009	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.033	-0.012	17.401	0.011	0.011	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.038	-0.020	23.414	0.009	0.009	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-1.001	-0.990	26.372	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.002	0.003	24.452	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.894	-0.951	25.250	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.873	-0.925	19.462	0.025	0.025	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.050	-0.034	19.980	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.821	-0.901	20.484	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.805	0.871	17.174	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.004	-0.001	15.262	0.016	0.016	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.041	-0.019	16.402	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.888	-0.934	18.371	0.089	0.089	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.833	-0.892	15.128	0.142	0.142	0.000	0.000	0.000	0.000
303	A	303	GLY	0	-0.031	-0.010	13.908	0.055	0.055	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.044	0.003	14.984	0.044	0.044	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.852	-0.902	16.927	0.261	0.261	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.811	0.902	9.699	-0.213	-0.213	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.007	0.008	14.053	0.058	0.058	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.006	-0.040	15.078	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.796	0.907	14.704	-0.380	-0.380	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.028	0.001	11.497	0.010	0.010	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.032	0.018	14.857	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.001	-0.023	17.401	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.762	-0.831	17.265	0.130	0.130	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.060	-0.008	15.615	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.040	0.013	18.039	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.835	0.886	20.828	-0.131	-0.131	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.828	0.899	16.539	-0.159	-0.159	0.000	0.000	0.000	0.000
318	A	318	MET	0	0.000	0.011	20.821	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.868	-0.946	23.193	0.042	0.042	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.067	-0.013	25.028	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.009	0.016	24.077	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.049	-0.024	26.188	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.024	0.007	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.025	-0.010	28.726	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.010	0.010	30.144	0.006	0.006	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.944	0.955	30.864	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.959	0.970	25.494	-0.092	-0.092	0.000	0.000	0.000	0.000

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