FMO DATABASE

FMODB ID: V5LV1

Calculation Name: 4Y9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q41415

Base Structure: X-ray

Registration Date: 2023-09-19

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5164053.265318
FMO2-HF: Nuclear repulsion	5040001.934175
FMO2-HF: Total energy	-124051.331144
FMO2-MP2: Total energy	-124422.050989

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-166.117	-155.492	1.297	-5.731	-6.189	-0.036

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.999

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	4	ILE	0	-0.014	-0.009	3.100	-6.821	-2.748	0.138	-2.185	-2.025	0.008
4	A	5	GLU	-1	-0.921	-0.947	3.379	-45.791	-44.704	0.032	-0.463	-0.656	-0.003
5	A	6	HIS	1	0.821	0.888	6.841	25.602	25.602	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.874	0.944	9.963	26.338	26.338	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.017	0.007	13.213	0.434	0.434	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.016	-0.006	15.551	-0.445	-0.445	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.013	0.014	18.236	0.621	0.621	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.012	-0.013	20.402	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.029	-0.017	23.392	0.494	0.494	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.021	-0.014	27.048	0.316	0.316	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.055	-0.011	24.219	0.234	0.234	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.011	-0.003	21.179	-0.634	-0.634	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.010	0.005	18.369	0.091	0.091	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.054	0.024	13.844	-2.106	-2.106	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.038	-0.023	12.249	0.525	0.525	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.001	0.006	10.215	-1.173	-1.173	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.772	-0.885	6.891	-29.980	-29.980	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.025	-0.027	2.911	-3.640	-2.998	0.121	-0.171	-0.592	-0.001
21	A	22	GLY	0	0.062	0.040	4.311	4.758	4.888	-0.001	-0.007	-0.122	0.000
22	A	23	GLU	-1	-0.937	-0.968	2.486	-83.201	-78.508	1.007	-2.905	-2.794	-0.040
23	A	24	GLY	0	0.007	0.007	6.527	1.911	1.911	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.036	-0.024	10.156	0.241	0.241	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.033	12.628	-1.659	-1.659	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.071	-0.025	13.331	1.837	1.837	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.005	-0.002	14.173	-1.118	-1.118	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.011	-0.016	13.112	0.935	0.935	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.003	-0.017	17.017	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.019	-0.003	18.997	0.146	0.146	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.042	0.007	20.961	0.306	0.306	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.022	0.007	24.195	-0.246	-0.246	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.045	-0.010	26.171	0.109	0.109	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.794	-0.901	21.106	-13.035	-13.035	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.022	-0.004	18.295	0.093	0.093	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.039	0.012	10.787	-1.054	-1.054	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.001	-0.006	14.055	-0.481	-0.481	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.026	0.010	15.226	-0.236	-0.236	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.025	-0.018	14.329	0.418	0.418	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.802	0.879	11.593	15.372	15.372	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.066	0.024	11.263	-2.057	-2.057	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.040	-0.027	12.466	-0.822	-0.822	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.033	-0.015	8.657	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.023	0.022	7.240	-2.085	-2.085	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.018	0.014	8.659	-0.521	-0.521	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.007	-0.022	11.409	0.237	0.237	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.007	0.022	6.079	-0.328	-0.328	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.979	-1.000	7.227	-26.669	-26.669	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.778	0.899	8.453	20.976	20.976	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.005	0.017	9.285	1.600	1.600	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.038	-0.043	10.227	1.589	1.589	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.787	0.877	8.151	24.053	24.053	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.015	0.007	9.094	3.053	3.053	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.023	-0.017	9.552	-1.935	-1.935	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.025	0.001	12.100	1.729	1.729	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.002	-0.002	14.074	-0.565	-0.565	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.755	-0.847	16.490	-15.433	-15.433	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.008	0.008	18.894	0.070	0.070	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.810	0.871	22.160	10.905	10.905	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.030	-0.014	25.235	0.279	0.279	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.035	0.022	22.235	0.373	0.373	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.035	0.007	20.425	-0.406	-0.406	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.875	-0.937	17.807	-14.886	-14.886	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.061	-0.035	20.126	-0.375	-0.375	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.059	-0.021	21.666	0.738	0.738	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.052	0.001	24.966	-0.185	-0.185	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.016	0.010	28.048	0.269	0.269	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.006	0.004	29.909	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.077	0.018	29.724	0.169	0.169	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.004	-0.001	33.462	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.861	-0.926	35.960	-7.852	-7.852	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.048	0.015	35.303	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.028	-0.018	35.645	-0.150	-0.150	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.896	0.953	33.228	8.390	8.390	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.008	-0.012	29.178	-0.428	-0.428	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.039	0.049	32.313	-0.145	-0.145	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.019	-0.007	30.351	-0.287	-0.287	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.020	-0.012	31.169	-0.294	-0.294	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.031	-0.029	30.771	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.002	0.015	27.073	-0.353	-0.353	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.003	-0.005	26.493	-0.440	-0.440	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.006	0.009	26.787	-0.345	-0.345	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.732	-0.838	24.094	-11.857	-11.857	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.014	-0.005	21.722	-0.607	-0.607	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.004	-0.005	22.166	-0.511	-0.511	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.008	-0.001	23.281	-0.328	-0.328	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.010	0.003	16.920	-0.481	-0.481	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.033	-0.022	18.165	-0.993	-0.993	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.859	-0.914	19.153	-13.924	-13.924	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.018	0.003	18.796	-0.293	-0.293	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.057	-0.032	13.884	-1.022	-1.022	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.002	0.000	14.254	-1.806	-1.806	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.009	0.012	15.880	0.736	0.736	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.048	-0.025	16.022	1.501	1.501	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.821	-0.875	14.847	-20.631	-20.631	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.942	-0.959	19.089	-12.227	-12.227	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.902	0.951	21.483	12.142	12.142	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.012	0.007	17.574	-0.666	-0.666	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.009	0.006	17.038	1.026	1.026	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.007	0.005	18.558	-0.675	-0.675	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.020	0.023	17.986	0.612	0.612	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.001	0.006	19.866	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.851	0.908	22.198	12.128	12.128	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.736	-0.852	24.152	-10.492	-10.492	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.008	-0.016	27.340	0.045	0.045	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.046	0.020	23.817	0.071	0.071	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.015	0.000	24.726	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.032	0.017	26.726	0.228	0.228	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.019	0.001	25.226	0.288	0.288	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.041	0.017	24.586	0.097	0.097	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.025	-0.024	26.498	0.032	0.032	0.000	0.000	0.000	0.000
112	A	113	HIS	1	0.834	0.893	30.025	9.721	9.721	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.024	0.027	23.836	0.206	0.206	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.022	0.001	27.589	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.041	-0.021	29.536	0.204	0.204	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.075	-0.040	31.050	0.262	0.262	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.826	0.899	28.172	11.048	11.048	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.052	0.037	28.045	-0.445	-0.445	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.883	-0.938	28.158	-11.252	-11.252	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.928	0.956	21.790	13.467	13.467	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.026	-0.011	22.981	-0.725	-0.725	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.853	0.951	17.859	17.018	17.018	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.000	-0.002	23.145	0.478	0.478	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.026	-0.013	22.993	-0.652	-0.652	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.009	-0.002	21.793	0.431	0.431	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.029	-0.005	23.234	-0.751	-0.751	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.029	-0.017	21.645	0.259	0.259	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.036	-0.042	26.107	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.018	0.014	29.068	0.358	0.358	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.003	0.019	30.765	-0.382	-0.382	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.028	-0.011	33.300	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.015	0.007	34.561	0.140	0.140	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.893	0.935	37.337	7.443	7.443	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.892	0.952	40.365	7.255	7.255	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.037	0.025	41.970	0.242	0.242	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.004	-0.013	45.170	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.913	0.950	47.856	6.014	6.014	0.000	0.000	0.000	0.000
138	A	139	MET	0	0.012	0.027	46.141	0.095	0.095	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.045	0.040	42.357	-0.229	-0.229	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.043	-0.002	37.880	0.101	0.101	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.025	0.021	39.950	0.012	0.012	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.905	-0.969	42.074	-6.477	-6.477	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.035	0.008	44.680	0.118	0.118	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.030	-0.019	38.835	0.060	0.060	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.928	0.965	43.413	6.754	6.754	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.026	-0.011	45.890	0.119	0.119	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.064	-0.019	44.440	0.103	0.103	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.002	-0.023	41.667	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.084	0.064	45.955	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.970	-1.006	45.689	-6.414	-6.414	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.841	-0.942	44.689	-6.655	-6.655	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.019	0.023	38.765	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.035	-0.005	33.859	0.062	0.062	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.008	0.011	35.913	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.034	-0.010	38.694	0.048	0.048	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.829	0.917	40.657	7.020	7.020	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.005	-0.006	33.397	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.082	-0.038	38.407	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.035	0.017	40.656	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.053	-0.040	39.127	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.043	0.031	38.909	0.178	0.178	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.843	-0.915	40.388	-6.832	-6.832	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.003	0.000	36.056	0.042	0.042	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.739	-0.850	34.992	-8.402	-8.402	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.019	-0.006	37.051	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.850	-0.924	39.293	-6.999	-6.999	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.012	-0.021	33.436	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.034	-0.005	36.093	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	170	PRO	0	-0.022	-0.008	37.086	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.063	-0.018	35.356	0.028	0.028	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.079	0.051	33.654	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.012	-0.030	28.619	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.811	0.862	27.154	10.221	10.221	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.016	0.000	29.387	-0.138	-0.138	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.003	0.012	31.456	0.072	0.072	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.005	-0.009	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.992	1.004	28.667	9.253	9.253	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.844	0.957	29.625	7.938	7.938	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.008	-0.003	29.159	0.068	0.068	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.011	-0.016	24.299	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.068	-0.054	28.039	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.039	-0.028	30.211	0.224	0.224	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.803	0.855	30.065	9.032	9.032	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.911	-0.940	34.312	-7.349	-7.349	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.038	0.006	37.082	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.008	0.017	38.401	0.019	0.019	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.049	-0.001	37.789	-0.214	-0.214	0.000	0.000	0.000	0.000
188	A	189	PHE	0	0.043	0.031	32.483	0.093	0.093	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.023	0.006	38.160	0.103	0.103	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.009	-0.021	35.270	-0.136	-0.136	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.031	0.028	41.400	0.051	0.051	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.937	0.960	44.479	6.249	6.249	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.029	-0.021	44.807	0.161	0.161	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.908	0.968	44.700	6.317	6.317	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.076	0.047	40.699	-0.066	-0.066	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.047	-0.047	35.350	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.958	-0.977	39.337	-6.686	-6.686	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.043	-0.016	42.180	0.090	0.090	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.055	-0.018	36.196	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.017	0.007	39.333	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.877	-0.929	36.701	-8.175	-8.175	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.002	0.004	34.414	0.174	0.174	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.012	-0.015	35.511	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.090	0.044	31.810	-0.206	-0.206	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.020	-0.011	31.037	-0.314	-0.314	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.018	-0.017	30.309	-0.215	-0.215	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.061	-0.030	28.321	-0.185	-0.185	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.036	-0.013	26.423	-0.363	-0.363	0.000	0.000	0.000	0.000
209	A	210	TRP	0	0.012	0.007	22.711	-0.386	-0.386	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.034	0.003	21.836	-0.551	-0.551	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.006	-0.007	19.850	0.377	0.377	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.811	-0.915	22.341	-10.310	-10.310	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.930	-0.955	16.267	-15.345	-15.345	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.846	-0.902	17.743	-14.689	-14.689	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.026	-0.012	20.137	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.791	-0.885	22.454	-11.081	-11.081	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.039	-0.001	15.742	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.031	-0.047	19.654	-0.261	-0.261	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.006	0.007	22.330	0.246	0.246	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.036	0.010	21.919	0.631	0.631	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.823	0.930	18.933	14.474	14.474	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.027	-0.032	22.994	0.204	0.204	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.877	-0.934	26.260	-9.125	-9.125	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.060	-0.010	22.980	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.056	-0.041	24.492	0.098	0.098	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.045	0.043	27.436	0.323	0.323	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.002	-0.020	28.721	-0.317	-0.317	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.008	-0.019	30.664	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.003	0.001	28.949	0.096	0.096	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.004	0.005	27.478	0.009	0.009	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.010	-0.013	28.932	0.086	0.086	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.021	-0.002	32.168	0.438	0.438	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.034	-0.018	25.959	0.109	0.109	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.006	-0.009	30.796	0.247	0.247	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.746	0.870	34.991	8.484	8.484	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.011	0.026	34.946	0.220	0.220	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.032	-0.023	35.228	0.033	0.033	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.019	0.000	37.925	0.070	0.070	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.111	0.051	37.651	0.045	0.045	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.055	0.027	34.284	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.032	0.000	38.167	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.930	-0.959	41.108	-6.935	-6.935	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.019	-0.014	37.628	0.021	0.021	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.050	-0.049	36.802	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.005	0.000	39.672	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.005	0.000	40.634	0.099	0.099	0.000	0.000	0.000	0.000
247	A	248	TRP	0	-0.001	0.012	36.931	0.025	0.025	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.027	-0.014	40.490	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.028	-0.021	43.082	0.089	0.089	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.035	0.004	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.042	-0.039	37.998	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.009	0.002	31.358	-0.132	-0.132	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.900	0.939	33.334	8.573	8.573	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.042	0.034	26.908	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.021	0.016	27.374	0.274	0.274	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.022	-0.020	27.468	-0.499	-0.499	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.877	0.966	24.330	12.354	12.354	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.024	-0.002	26.975	-0.301	-0.301	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.007	0.003	24.122	0.146	0.146	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.011	-0.003	28.096	-0.209	-0.209	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.050	0.038	29.935	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.870	-0.932	30.566	-8.070	-8.070	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.006	-0.027	33.311	0.254	0.254	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.827	-0.886	30.580	-9.529	-9.529	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.075	0.028	33.227	0.253	0.253	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.048	-0.027	32.804	0.274	0.274	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.052	-0.056	34.292	0.217	0.217	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.084	-0.059	36.131	0.357	0.357	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.032	0.013	37.231	0.213	0.213	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.001	-0.004	40.622	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.017	0.010	43.731	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.021	-0.001	38.147	-0.061	-0.061	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.991	0.989	38.758	7.575	7.575	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.913	-0.955	40.432	-7.072	-7.072	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.099	-0.095	37.188	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.042	-0.021	35.490	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.017	0.027	36.403	-0.181	-0.181	0.000	0.000	0.000	0.000
278	A	279	ASN	0	0.025	0.028	40.052	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.022	0.007	41.650	0.161	0.161	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.068	-0.032	41.944	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.007	0.013	32.281	-0.075	-0.075	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.871	0.899	35.630	8.613	8.613	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.937	0.966	38.563	6.910	6.910	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.741	-0.825	37.917	-7.783	-7.783	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.011	0.014	32.647	-0.174	-0.174	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.038	0.022	35.699	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.056	-0.010	31.841	0.122	0.122	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.027	-0.003	31.531	-0.345	-0.345	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.830	-0.892	28.652	-10.624	-10.624	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.953	-0.984	32.235	-8.462	-8.462	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.019	-0.008	31.587	-0.300	-0.300	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.033	-0.006	27.731	0.115	0.115	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.015	-0.001	30.491	-0.141	-0.141	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.069	-0.043	25.447	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.911	-0.956	29.955	-8.430	-8.430	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.013	0.003	31.006	-0.234	-0.234	0.000	0.000	0.000	0.000
297	A	298	ALA	0	-0.046	-0.003	28.040	-0.133	-0.133	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.008	-0.021	29.305	0.295	0.295	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.054	0.024	29.240	-0.069	-0.069	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.040	-0.016	24.070	-0.247	-0.247	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.099	0.047	24.041	-0.352	-0.352	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.033	-0.001	18.992	0.038	0.038	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.055	0.024	19.261	-0.772	-0.772	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.762	-0.846	20.772	-10.274	-10.274	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.840	0.902	22.796	11.147	11.147	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.045	0.027	17.243	-0.246	-0.246	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.012	-0.003	18.032	-0.968	-0.968	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.801	-0.897	19.058	-11.497	-11.497	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.008	0.010	19.327	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.009	-0.011	15.684	-0.404	-0.404	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.917	0.956	17.483	12.534	12.534	0.000	0.000	0.000	0.000
312	A	313	HIS	0	0.059	0.027	19.383	0.033	0.033	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.014	0.016	17.465	0.273	0.273	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.003	0.002	15.674	-0.195	-0.195	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.822	-0.926	18.486	-13.362	-13.362	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.081	-0.034	21.949	0.429	0.429	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.023	-0.023	16.287	0.352	0.352	0.000	0.000	0.000	0.000
318	A	319	GLN	0	0.031	0.030	17.806	-0.772	-0.772	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.788	0.894	21.024	11.442	11.442	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.070	-0.020	22.105	0.462	0.462	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)