FMO DATABASE

FMODB ID: YZ362

Calculation Name: 3V3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q331T7

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4615327.890759
FMO2-HF: Nuclear repulsion	4493099.436884
FMO2-HF: Total energy	-122228.453875
FMO2-MP2: Total energy	-122576.905752

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.
-47.666	-48.896	36.057	-15.632	-19.195	-0.013

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 : 0.038 / q_NPA : 0.048

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	ASN	0	0.030	-0.001	2.078	-6.510	-6.016	8.026	-3.167	-5.353	-0.002
4	A	4	LYS	1	0.855	0.906	2.059	-19.081	-28.211	23.613	-7.319	-7.164	0.051
5	A	5	ILE	0	-0.003	0.005	4.289	-0.714	-0.440	-0.001	-0.036	-0.237	0.000
6	A	6	VAL	0	-0.005	-0.005	7.273	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.004	-0.006	9.472	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.006	-0.011	13.242	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.025	0.004	16.241	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.017	0.009	18.892	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.034	-0.021	22.426	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.033	-0.050	24.000	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.011	0.013	24.274	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.058	0.020	20.462	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.013	0.003	19.433	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.040	0.007	20.113	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.010	0.024	16.546	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.012	0.003	14.231	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.799	-0.883	15.782	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.054	-0.045	17.837	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.009	-0.003	10.670	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.042	-0.025	11.629	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	0.003	14.009	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.072	-0.025	13.097	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.067	-0.004	8.689	-0.202	-0.202	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.044	0.023	10.991	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.862	-0.965	5.396	-0.912	-0.912	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.022	-0.014	6.126	0.199	0.199	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.017	0.000	7.206	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.011	-0.013	9.811	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.007	0.009	13.370	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.005	-0.011	16.307	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.023	0.019	19.514	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.056	-0.006	22.419	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.039	0.031	25.917	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.140	-0.098	28.957	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.903	0.935	26.933	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.968	0.973	28.825	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.761	-0.842	26.852	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.021	-0.011	22.987	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.832	-0.911	24.600	0.116	0.116	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.048	-0.015	26.901	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.075	-0.015	20.756	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.844	0.909	21.003	0.135	0.135	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.018	-0.013	16.790	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.011	0.010	16.741	0.027	0.027	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.895	0.959	11.284	-0.447	-0.447	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.041	0.016	14.583	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.021	-0.008	18.246	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.013	-0.004	21.145	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.042	-0.028	23.406	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.013	-0.004	26.229	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.038	0.023	29.000	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.019	-0.021	32.363	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.023	0.023	33.082	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLH	0	-0.023	-0.011	32.185	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.007	-0.008	33.161	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.042	-0.002	29.205	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.074	0.030	30.759	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.884	0.932	31.398	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.814	-0.901	33.797	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.847	0.901	29.202	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.877	0.929	33.204	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.939	0.969	36.048	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.012	0.010	30.571	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.040	0.024	30.985	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.026	-0.009	32.494	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.032	-0.021	33.226	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.052	0.025	28.854	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.006	0.019	30.091	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.009	-0.008	31.209	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.036	-0.024	28.246	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.042	0.024	26.384	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	LYS	1	1.011	0.991	24.916	-0.273	-0.273	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.023	0.023	24.679	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.005	0.004	21.829	0.031	0.031	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.018	0.000	20.191	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.003	-0.004	19.618	0.063	0.063	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.017	0.000	20.039	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	-0.007	14.887	0.048	0.048	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.020	-0.011	15.270	0.156	0.156	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.875	-0.910	16.576	0.629	0.629	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.808	0.887	15.039	-0.469	-0.469	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.003	-0.014	10.813	0.090	0.090	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.049	0.034	12.083	0.124	0.124	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.073	-0.033	9.337	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.040	0.009	8.064	0.602	0.602	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.840	-0.908	8.178	1.961	1.961	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.033	-0.008	5.544	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.007	0.009	9.353	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.006	-0.001	8.805	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.021	0.016	13.063	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.000	0.005	15.351	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	-0.002	17.981	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.069	0.033	21.667	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.035	-0.003	23.880	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.073	0.040	26.226	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.036	-0.005	27.956	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.011	-0.010	29.086	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.023	-0.014	27.608	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.030	0.024	24.822	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.013	0.004	25.227	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.031	-0.018	27.623	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.002	-0.014	25.294	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.018	-0.025	20.939	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.021	0.018	22.836	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.009	0.009	24.406	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.000	0.004	21.357	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.022	0.028	17.895	0.039	0.039	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.029	0.006	20.989	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.058	-0.038	23.518	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.011	-0.017	19.176	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.843	0.915	19.019	-0.173	-0.173	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.040	-0.028	20.179	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.056	-0.022	22.446	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.023	-0.014	17.701	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.035	0.015	17.881	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.026	-0.018	16.242	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.809	0.914	12.102	-1.455	-1.455	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.010	0.019	9.728	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.003	-0.006	12.226	0.056	0.056	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.039	0.020	13.088	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.033	-0.022	14.017	0.035	0.035	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.007	0.011	14.228	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.021	0.009	16.941	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.019	-0.009	20.708	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.018	-0.006	23.058	0.027	0.027	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.012	-0.012	26.357	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.875	0.940	29.435	0.124	0.124	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.034	-0.008	31.597	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.026	-0.014	34.718	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.912	-0.945	32.369	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.817	-0.887	35.677	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.017	-0.001	36.640	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.896	-0.948	36.975	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.846	-0.898	32.917	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.045	0.011	32.390	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.027	-0.013	33.086	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.047	-0.026	30.899	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.048	0.035	28.639	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.030	0.021	28.678	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.027	-0.012	30.460	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.074	-0.017	25.561	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	TRP	0	0.070	0.022	22.577	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.004	-0.012	26.750	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.806	-0.879	28.088	0.074	0.074	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.010	0.010	21.766	0.021	0.021	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.069	0.009	23.213	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.934	0.953	26.082	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.045	-0.021	24.782	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.059	-0.044	20.909	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.012	0.010	22.872	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.828	-0.926	24.968	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.016	-0.001	21.369	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.884	0.955	20.019	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.814	-0.898	19.496	0.184	0.184	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.021	-0.005	16.119	0.064	0.064	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.026	0.032	11.624	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.041	-0.028	14.863	0.029	0.029	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.022	0.004	9.928	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.014	0.004	16.376	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	0.007	17.689	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.776	-0.886	21.347	-0.113	-0.113	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.003	-0.023	25.017	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.044	-0.022	26.989	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.799	0.914	25.539	0.222	0.222	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.776	0.858	23.416	0.277	0.277	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.826	-0.893	28.169	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.879	0.920	28.566	0.155	0.155	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.805	-0.892	25.895	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.042	-0.028	24.346	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.859	-0.945	23.571	-0.237	-0.237	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.037	0.036	21.322	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.013	-0.019	19.844	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.888	0.936	18.538	0.196	0.196	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.810	-0.868	18.202	-0.432	-0.432	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.043	0.012	13.221	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.013	0.005	14.117	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.036	-0.030	13.132	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.012	0.010	13.450	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.011	-0.001	7.431	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.058	0.021	8.795	-0.479	-0.479	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.751	-0.830	8.834	-1.280	-1.280	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.002	-0.015	7.854	-0.223	-0.223	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.063	-0.032	4.334	-1.239	-0.956	0.006	-0.086	-0.203	-0.001
186	A	186	ASN	0	-0.010	-0.006	5.261	-1.051	-1.051	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.054	-0.011	7.738	0.234	0.234	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.042	0.022	5.122	0.499	0.499	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.876	-0.896	8.110	-1.629	-1.629	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.026	-0.011	9.780	0.297	0.297	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.015	-0.010	11.681	0.071	0.071	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.051	0.038	15.365	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.923	-0.992	18.512	-0.539	-0.539	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.017	-0.010	16.663	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.010	-0.007	10.524	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.012	0.006	9.099	0.126	0.126	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.851	-0.927	8.646	-1.895	-1.895	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.821	-0.940	2.356	-16.021	-9.658	4.411	-4.934	-5.840	-0.061
199	A	199	ASP	-1	-0.845	-0.921	4.395	0.303	0.399	-0.001	-0.014	-0.081	0.000
200	A	200	GLU	-1	-0.871	-0.942	6.880	-0.582	-0.582	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.003	0.005	3.734	0.086	0.239	0.001	-0.029	-0.125	0.000
202	A	202	SER	0	-0.021	-0.008	4.568	0.492	0.565	-0.001	-0.008	-0.064	0.000
203	A	203	LYS	1	0.845	0.906	5.572	0.370	0.370	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.037	-0.013	8.345	0.117	0.117	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.008	3.664	-0.042	0.122	0.003	-0.039	-0.128	0.000
206	A	206	THR	0	-0.062	-0.053	7.833	0.161	0.161	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.066	0.010	10.191	0.084	0.084	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.819	0.904	13.148	-0.292	-0.292	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.849	0.920	15.963	0.041	0.041	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.007	-0.009	16.558	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.005	0.005	11.533	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.021	-0.008	15.419	0.024	0.024	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.017	11.643	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.016	0.006	15.410	0.055	0.055	0.000	0.000	0.000	0.000
215	A	215	GLH	0	-0.030	-0.061	15.321	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.014	0.009	19.113	0.050	0.050	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.761	-0.887	22.405	-0.395	-0.395	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.850	-0.915	23.992	-0.407	-0.407	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.737	0.860	25.466	0.379	0.379	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.924	-0.959	29.211	-0.264	-0.264	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.796	-0.908	29.348	-0.274	-0.274	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.013	0.001	23.534	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.004	-0.008	26.709	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.017	-0.006	28.735	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.015	0.016	26.122	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.032	-0.020	21.425	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.016	0.022	25.107	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.830	0.905	27.457	0.287	0.287	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.023	-0.023	21.938	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.012	-0.006	22.735	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.816	0.893	24.750	0.197	0.197	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.832	-0.893	26.018	-0.256	-0.256	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.020	0.032	21.120	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.031	0.024	18.164	0.032	0.032	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.031	-0.023	15.001	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.012	-0.008	21.141	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.785	-0.873	23.367	-0.189	-0.189	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.030	-0.037	21.766	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.035	0.009	25.528	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.052	-0.008	25.001	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.069	0.020	26.258	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.013	0.022	24.156	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.086	-0.026	18.691	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.837	-0.895	17.064	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.001	-0.016	12.710	0.026	0.026	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.021	0.019	15.275	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.015	0.008	12.531	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.022	-0.014	13.569	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.054	0.036	13.309	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.016	-0.020	15.393	0.027	0.027	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.019	0.004	18.817	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.892	0.941	20.681	0.425	0.425	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.022	0.014	22.335	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.015	-0.005	21.624	0.022	0.022	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.833	-0.928	24.683	-0.300	-0.300	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.013	-0.029	21.407	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.790	-0.896	23.718	-0.276	-0.276	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.032	0.023	26.528	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	-0.009	20.539	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.810	0.898	22.437	0.307	0.307	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.050	-0.009	24.093	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.027	-0.004	25.496	0.015	0.015	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.031	-0.011	19.847	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.019	0.026	22.961	0.012	0.012	0.000	0.000	0.000	0.000
265	A	265	TYR	0	0.015	-0.013	22.787	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.042	-0.008	19.186	0.019	0.019	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.863	0.906	19.384	0.098	0.098	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.851	0.925	15.970	0.220	0.220	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.008	-0.004	16.799	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.008	0.020	12.091	0.065	0.065	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.909	0.953	14.652	0.495	0.495	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.005	0.008	14.324	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.054	-0.023	15.385	0.111	0.111	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.039	0.014	14.010	-0.121	-0.121	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.029	0.004	15.930	0.086	0.086	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.780	0.883	13.154	1.347	1.347	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.828	0.892	15.388	0.918	0.918	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.004	0.027	17.620	-0.069	-0.069	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.006	-0.004	12.228	0.049	0.049	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.004	0.000	15.812	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.009	0.001	10.832	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.027	0.024	14.005	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.028	-0.002	11.762	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.088	0.037	15.214	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.034	-0.007	17.746	0.028	0.028	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.873	-0.957	20.427	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.021	0.006	21.457	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.016	0.022	20.752	0.032	0.032	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.841	0.890	25.294	0.019	0.019	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.033	0.018	28.380	0.008	0.008	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.013	-0.009	27.242	0.006	0.006	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.009	0.000	26.322	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.038	-0.036	29.211	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	MET	0	0.071	0.042	32.363	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.003	0.003	29.180	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.067	-0.039	34.075	0.010	0.010	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.870	-0.922	36.897	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.025	-0.010	35.472	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.045	-0.028	35.618	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.927	-0.966	39.498	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.836	-0.907	41.987	-0.040	-0.040	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.757	0.847	38.788	0.047	0.047	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.058	-0.038	41.447	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.870	0.940	45.148	0.038	0.038	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.060	-0.025	44.772	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.911	0.977	44.995	0.012	0.012	0.000	0.000	0.000	0.000

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