FMO DATABASE

FMODB ID: YNV82

Calculation Name: 2YV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKU8

Base Structure: X-ray

Registration Date: 2023-09-27

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	328
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4836930.269058
FMO2-HF: Nuclear repulsion	4713100.065809
FMO2-HF: Total energy	-123830.203249
FMO2-MP2: Total energy	-124197.779724

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.
-13.499	-1.578	13.071	-7.966	-17.02	-0.045

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 : -0.009 / q_NPA : 0.006

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	VAL	0	0.016	0.002	2.442	-0.912	1.416	1.080	-1.003	-2.404	0.001
4	A	4	ALA	0	-0.006	0.001	4.815	-0.236	-0.192	-0.001	-0.012	-0.031	0.000
5	A	5	VAL	0	0.006	0.012	8.493	0.026	0.026	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.015	0.016	11.145	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.021	-0.036	14.214	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.004	0.016	14.722	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.016	-0.004	16.257	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.012	0.007	19.487	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.014	-0.013	19.787	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.075	0.030	16.655	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.014	0.025	15.380	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.947	0.953	15.223	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.789	-0.859	17.389	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.013	0.001	11.122	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.034	-0.007	12.309	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.887	0.925	12.844	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.024	-0.013	12.585	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.006	0.007	6.429	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.853	-0.914	10.179	-0.386	-0.386	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.016	-0.014	12.580	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.870	0.943	11.421	0.430	0.430	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.085	-0.044	10.723	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.045	0.025	2.680	-1.176	-0.233	0.542	-0.253	-1.231	0.000
26	A	26	PRO	0	-0.006	0.008	4.556	0.039	0.239	-0.001	-0.038	-0.160	0.000
27	A	27	LEU	0	-0.055	-0.019	2.518	-4.923	-2.569	1.126	-1.388	-2.091	-0.015
28	A	28	SER	0	-0.054	-0.033	2.174	-1.155	-0.076	2.201	-1.198	-2.081	0.000
29	A	29	GLU	-1	-0.813	-0.889	3.850	1.113	1.566	0.004	-0.074	-0.383	0.000
30	A	30	LEU	0	0.014	-0.007	5.804	-0.659	-0.659	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.861	0.930	8.423	-0.857	-0.857	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.005	10.382	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.034	0.006	11.563	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.004	-0.001	15.410	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.001	0.004	18.815	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.079	0.007	22.187	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.931	0.970	24.638	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.003	0.002	21.358	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.003	0.011	21.990	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.048	0.033	23.082	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.067	-0.028	21.905	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.979	0.987	19.692	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.057	-0.026	16.549	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.020	0.006	17.703	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.005	-0.008	8.866	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.905	0.957	8.682	0.586	0.586	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.040	-0.012	15.838	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.897	-0.944	13.750	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.955	-0.981	16.963	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.024	-0.009	13.044	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.005	-0.008	15.987	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.028	-0.022	16.103	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.883	-0.931	15.645	0.338	0.338	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.041	-0.029	18.049	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.014	-0.028	15.818	0.030	0.030	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.001	0.023	17.321	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.837	-0.907	19.483	0.286	0.286	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.003	-0.018	19.493	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.060	-0.025	14.919	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.050	0.047	12.833	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.016	-0.007	10.400	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.052	-0.022	6.411	0.222	0.222	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.710	-0.819	2.594	2.522	4.130	3.628	-2.269	-2.967	-0.017
64	A	64	LEU	0	0.017	0.013	3.587	-1.814	-0.784	0.288	-0.249	-1.069	0.001
65	A	65	VAL	0	-0.028	-0.022	5.372	-0.606	-0.598	-0.001	-0.009	0.003	0.000
66	A	66	LEU	0	0.042	0.039	6.871	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.023	-0.008	10.483	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.043	-0.008	14.069	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.048	-0.015	16.984	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.005	0.008	19.239	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.006	21.308	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.008	-0.005	23.128	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.005	-0.008	19.018	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.011	-0.012	18.354	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.922	0.958	19.342	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.014	-0.001	22.139	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.796	0.883	17.188	-0.284	-0.284	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.001	0.011	15.519	0.039	0.039	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.035	0.006	15.007	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.059	0.030	15.908	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.020	-0.021	11.849	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.026	0.023	11.208	0.106	0.106	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-1.014	-0.991	12.009	0.312	0.312	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.033	-0.015	13.054	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.032	-0.015	9.615	0.137	0.137	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.061	-0.016	7.073	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.026	0.021	6.020	-0.350	-0.350	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.041	-0.030	7.643	0.327	0.327	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.052	0.025	9.141	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.747	-0.830	11.905	0.189	0.189	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.027	-0.004	15.395	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.121	-0.079	17.487	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.023	0.004	20.391	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.076	-0.042	20.685	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.018	-0.001	18.461	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.824	0.895	20.810	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.005	-0.005	22.072	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.873	-0.933	21.964	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.010	-0.021	22.375	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.033	-0.007	18.265	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.010	0.012	16.580	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.004	0.023	15.162	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.012	-0.007	17.182	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.006	14.658	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.036	0.007	17.652	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.001	0.006	14.165	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.785	-0.902	16.451	-0.232	-0.232	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.078	-0.052	19.675	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.008	-0.008	19.077	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.876	0.922	11.997	0.601	0.601	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.831	-0.914	14.998	-0.234	-0.234	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.865	0.914	16.201	0.140	0.140	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.014	0.017	10.415	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.034	-0.022	9.843	0.048	0.048	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.042	-0.012	13.161	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.029	-0.001	8.027	0.164	0.164	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.910	0.941	13.515	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.037	0.017	11.132	0.030	0.030	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.049	-0.025	11.264	0.106	0.106	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.040	0.024	10.567	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.033	-0.008	14.007	0.057	0.057	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.045	0.016	16.053	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.015	-0.004	17.654	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.006	-0.009	21.008	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.757	-0.770	23.160	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.024	-0.015	24.103	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.014	-0.024	24.808	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.007	0.011	21.540	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.012	-0.014	23.356	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.001	0.018	25.660	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.002	-0.008	24.490	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.056	-0.013	20.691	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.022	0.022	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.011	-0.016	28.930	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.043	0.034	23.578	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.009	-0.007	26.861	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.024	0.007	29.172	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.017	-0.002	29.748	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.903	0.952	26.029	0.161	0.161	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.011	0.022	30.766	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.000	-0.027	33.708	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.026	0.022	33.977	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.016	0.014	34.415	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.818	0.878	36.233	0.048	0.048	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.798	0.887	38.487	0.040	0.040	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.023	0.013	34.471	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.012	-0.002	37.725	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	0.010	33.512	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.003	0.003	36.912	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.007	-0.007	31.955	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.031	-0.020	34.664	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.012	-0.034	29.217	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.021	0.007	29.078	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.017	0.003	30.629	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.022	-0.037	25.579	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.009	0.015	26.130	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.008	0.002	27.335	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.021	-0.001	25.532	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.018	-0.014	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.820	0.897	26.930	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.076	0.046	29.835	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.045	-0.015	26.810	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.840	-0.915	30.821	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.798	-0.895	32.490	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.059	0.029	34.145	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.017	0.008	32.308	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.016	-0.001	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.766	-0.863	38.569	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.040	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.017	-0.001	40.093	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.742	0.831	42.452	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.003	0.004	44.352	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.036	-0.025	44.549	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.061	-0.022	45.175	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.025	-0.005	49.341	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.883	-0.915	46.758	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.008	-0.004	47.547	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.008	0.008	42.929	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.769	0.861	40.250	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.033	-0.014	40.344	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.867	-0.930	37.688	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.084	-0.040	33.141	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.032	-0.023	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.008	0.001	36.673	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.024	0.015	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.041	0.011	40.213	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.017	0.028	35.508	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.007	-0.014	39.567	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.059	-0.025	41.423	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.015	0.007	42.043	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.018	-0.019	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.004	0.005	38.128	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.029	0.005	38.688	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.015	-0.023	37.705	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.032	-0.003	32.010	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.825	-0.917	30.518	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.020	-0.024	33.774	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.029	0.009	35.804	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.044	-0.034	34.671	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.895	-0.945	39.163	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.077	-0.064	38.397	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.000	0.007	42.318	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.003	0.009	37.673	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.042	-0.055	35.538	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.922	0.963	27.608	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.768	-0.860	29.276	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.763	-0.851	31.590	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.029	0.041	33.506	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.790	0.898	26.669	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.020	0.016	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.037	0.007	30.638	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.010	-0.011	29.062	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.764	-0.855	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.010	-0.008	25.763	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.045	-0.020	27.630	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.827	0.909	21.472	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.046	-0.021	21.969	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.018	-0.030	23.635	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.032	0.006	26.402	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.854	-0.948	27.288	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.896	-0.960	30.928	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.069	-0.022	32.972	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.046	-0.002	31.824	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.937	0.958	35.753	0.030	0.030	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.001	0.004	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.062	-0.020	36.549	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.047	0.015	35.056	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.055	-0.031	37.030	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.011	0.000	34.161	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.009	0.000	36.114	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.841	0.941	29.898	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.044	0.010	35.306	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.035	0.019	35.738	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.047	-0.025	32.000	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.018	0.012	30.257	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.817	0.841	21.685	0.074	0.074	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.001	0.006	26.481	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.029	-0.056	27.202	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.028	0.011	30.054	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.949	30.223	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.021	0.011	34.238	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.002	-0.001	33.370	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.007	-0.019	36.845	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.033	-0.020	35.587	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.757	-0.833	38.920	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.035	-0.003	35.315	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.045	-0.012	39.233	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.862	0.939	36.637	0.083	0.083	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.003	0.010	41.217	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.033	0.030	38.890	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.060	-0.040	40.707	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.008	40.366	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.785	-0.886	39.538	-0.074	-0.074	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.092	0.048	38.758	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	-0.008	35.955	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.845	0.900	34.791	0.074	0.074	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.941	-0.971	34.623	-0.101	-0.101	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.017	-0.019	31.512	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.039	-0.027	30.013	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.854	0.920	29.726	0.107	0.107	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.929	-0.945	29.202	-0.168	-0.168	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.069	-0.018	26.445	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.011	-0.005	21.092	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.032	0.009	21.758	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.018	-0.025	22.353	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.806	-0.876	26.153	-0.128	-0.128	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.020	-0.011	28.371	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.007	0.003	31.509	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.765	-0.914	34.203	-0.067	-0.067	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.902	37.753	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.008	-0.008	40.962	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.938	-0.953	43.402	-0.056	-0.056	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.047	-0.034	42.288	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.858	0.930	42.442	0.048	0.048	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.866	0.945	36.667	0.082	0.082	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.018	-0.007	36.882	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.008	0.018	32.541	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.002	-0.009	33.106	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.042	0.027	31.200	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.053	-0.026	31.098	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.067	-0.048	30.856	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.043	0.031	28.067	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.071	-0.049	26.309	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.036	-0.017	23.572	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.791	0.878	22.618	0.101	0.101	0.000	0.000	0.000	0.000
286	A	286	TRP	0	-0.008	-0.027	16.356	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.925	-0.948	20.468	-0.214	-0.214	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.064	-0.025	23.115	0.014	0.014	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.724	-0.843	25.931	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	-0.015	29.547	0.008	0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.030	0.012	32.044	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.868	0.920	35.818	0.057	0.057	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.046	0.012	36.123	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.895	0.948	39.199	0.051	0.051	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.988	0.988	42.245	0.049	0.049	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.047	-0.039	43.207	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.007	-0.017	45.013	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.028	0.004	45.488	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.026	-0.031	42.020	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.908	-0.951	46.815	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.045	-0.032	42.308	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.050	0.012	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.052	-0.010	37.813	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.797	-0.860	39.999	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.035	-0.032	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.038	-0.019	35.802	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.048	0.024	29.384	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.017	0.001	30.090	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.055	0.029	26.098	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.732	-0.837	23.064	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.007	-0.026	23.129	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.035	-0.014	20.849	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.028	-0.005	18.419	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.857	0.926	18.211	0.157	0.157	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.049	0.043	18.713	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.012	-0.025	15.174	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.002	-0.007	13.745	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.018	-0.001	13.812	-0.047	-0.047	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.023	-0.018	12.201	0.043	0.043	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.026	-0.004	9.442	0.033	0.033	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.034	-0.010	8.866	-0.110	-0.110	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.009	-0.015	10.875	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.011	0.016	4.458	-0.272	-0.061	0.002	-0.028	-0.185	0.000
324	A	324	ALA	0	-0.031	-0.016	6.333	-0.487	-0.487	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.819	-0.892	8.143	-0.766	-0.766	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.891	-0.956	4.838	-0.662	-0.522	-0.001	-0.003	-0.136	0.000
327	A	327	TRP	0	-0.037	-0.029	2.168	-3.365	-1.842	4.204	-1.442	-4.285	-0.015
328	A	328	LEU	0	-0.070	-0.005	6.038	0.165	0.165	0.000	0.000	0.000	0.000

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