FMO DATABASE

FMODB ID: JQ6L9

Calculation Name: 1ZBR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBR

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXM8

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	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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5647393.819627
FMO2-HF: Nuclear repulsion	5513425.545197
FMO2-HF: Total energy	-133968.27443
FMO2-MP2: Total energy	-134358.498201

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-286.764	-291.744	32.524	-15.879	-11.664	-0.176

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.856

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	5	LEU	0	0.024	0.012	3.862	-2.262	-0.643	-0.023	-0.739	-0.856	0.001
4	A	6	PHE	0	0.049	0.025	6.816	1.151	1.151	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.010	-0.004	10.439	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.045	0.035	12.632	0.825	0.825	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.740	-0.846	15.865	-12.622	-12.622	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.006	0.006	17.259	0.354	0.354	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.027	-0.005	16.357	0.295	0.295	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.017	0.017	17.649	0.552	0.552	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.036	-0.027	18.917	-0.525	-0.525	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.826	-0.884	21.114	-13.182	-13.182	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.034	-0.029	22.772	0.666	0.666	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.034	0.028	23.440	-0.508	-0.508	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.027	0.004	24.129	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.027	0.012	26.709	0.041	0.041	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.036	-0.045	28.685	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.032	-0.032	31.136	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.031	0.020	34.900	0.010	0.010	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.036	-0.038	35.441	0.305	0.305	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.878	-0.947	40.095	-6.908	-6.908	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.811	0.903	39.943	7.128	7.128	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.005	-0.002	36.563	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.869	-0.935	38.764	-7.379	-7.379	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.013	-0.030	34.933	0.297	0.297	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.026	-0.011	41.017	0.128	0.128	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.097	-0.061	42.879	0.221	0.221	0.000	0.000	0.000	0.000
28	A	30	MET	0	0.006	0.020	43.243	0.084	0.084	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.017	0.029	41.356	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.873	-0.945	43.081	-6.688	-6.688	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.856	-0.912	43.739	-6.804	-6.804	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.028	0.010	38.368	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.793	-0.850	39.727	-7.577	-7.577	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.005	-0.008	40.402	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	37	CYS	0	-0.088	-0.021	37.915	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.067	0.022	32.849	-0.192	-0.192	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.008	0.002	36.420	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.839	0.916	38.239	7.308	7.308	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.040	0.019	32.148	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.025	0.002	33.466	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.041	-0.031	34.193	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.004	0.004	34.024	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.033	0.024	28.772	-0.160	-0.160	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.014	0.001	31.098	-0.183	-0.183	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.906	0.956	33.131	8.031	8.031	0.000	0.000	0.000	0.000
46	A	48	HIS	1	0.786	0.884	29.733	9.529	9.529	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.805	-0.910	24.943	-12.404	-12.404	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.832	0.906	25.876	12.255	12.255	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.007	0.007	28.103	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.015	-0.006	24.833	0.164	0.164	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.014	0.003	28.975	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.007	0.008	27.813	0.081	0.081	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.030	-0.013	31.041	0.139	0.139	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.061	0.031	34.761	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.806	-0.917	37.599	-7.303	-7.303	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.863	0.924	34.593	8.548	8.548	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.839	0.905	38.224	7.129	7.129	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.871	0.909	41.589	7.240	7.240	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.049	0.022	35.923	0.064	0.064	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.003	-0.026	36.167	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.047	-0.018	40.491	0.072	0.072	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.029	-0.006	41.714	0.154	0.154	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.016	0.001	36.663	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.021	0.023	39.251	0.106	0.106	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.054	0.022	40.279	-0.194	-0.194	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.931	-0.979	41.041	-7.521	-7.521	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.049	-0.025	36.015	-0.149	-0.149	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.030	0.010	36.088	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	71	HIS	0	-0.077	-0.037	35.537	-0.365	-0.365	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.823	0.924	30.657	9.643	9.643	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.003	0.016	31.648	-0.311	-0.311	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.036	-0.021	27.515	0.193	0.193	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.021	-0.002	31.595	0.096	0.096	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.031	-0.030	28.186	0.042	0.042	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.800	-0.886	31.779	-8.114	-8.114	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.023	-0.016	28.253	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.053	-0.010	32.260	0.098	0.098	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.009	-0.008	31.663	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.069	-0.053	32.287	0.070	0.070	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.728	-0.841	31.912	-8.453	-8.453	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.001	-0.009	32.264	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.019	0.020	28.492	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.020	-0.022	26.463	-0.318	-0.318	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.766	0.913	20.590	12.242	12.242	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.776	-0.909	22.658	-11.722	-11.722	0.000	0.000	0.000	0.000
86	A	88	HIS	0	-0.006	0.012	23.604	0.141	0.141	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.001	0.015	22.145	0.023	0.023	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.004	-0.015	18.337	-0.303	-0.303	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.028	0.010	13.678	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.006	0.004	14.046	-0.868	-0.868	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.040	-0.019	7.709	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.006	0.003	7.172	0.410	0.410	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.023	-0.001	4.779	-2.088	-1.969	-0.001	-0.029	-0.089	0.000
94	A	96	ASP	-1	-0.837	-0.906	1.748	-160.312	-167.279	32.548	-15.063	-10.519	-0.177
95	A	97	GLY	0	-0.007	0.008	4.277	6.317	6.566	0.000	-0.048	-0.200	0.000
96	A	98	ARG	1	0.936	0.974	6.957	34.048	34.048	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.040	0.029	9.474	-1.549	-1.549	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.063	-0.024	6.941	0.039	0.039	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.023	0.012	11.670	0.395	0.395	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.021	0.016	11.893	0.030	0.030	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.821	-0.913	13.738	-12.684	-12.684	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.027	-0.002	12.818	-0.282	-0.282	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.016	0.011	17.900	0.447	0.447	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.047	0.021	21.381	0.014	0.014	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.045	-0.053	24.253	0.177	0.177	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.028	0.031	27.546	0.283	0.283	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.030	-0.032	26.943	0.333	0.333	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.018	0.016	27.911	0.171	0.171	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.109	-0.068	28.782	0.349	0.349	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.817	0.908	30.763	9.290	9.290	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.035	0.023	32.987	0.224	0.224	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.041	-0.019	32.709	-0.204	-0.204	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.080	0.033	28.767	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.036	-0.008	29.107	-0.170	-0.170	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.025	-0.018	29.667	-0.371	-0.371	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.672	-0.849	27.790	-9.824	-9.824	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.031	0.029	23.931	-0.719	-0.719	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.057	-0.036	24.433	-0.292	-0.292	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.027	0.000	25.357	-0.103	-0.103	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.043	0.024	18.971	0.073	0.073	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.897	0.941	20.418	12.067	12.067	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.852	0.940	22.281	9.905	9.905	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.041	0.017	23.626	0.183	0.183	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.080	-0.036	17.288	0.603	0.603	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.011	-0.003	22.003	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.060	-0.033	24.575	0.279	0.279	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.010	0.002	23.938	0.211	0.211	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.015	0.013	22.662	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.037	0.002	18.759	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.041	-0.022	19.060	0.412	0.412	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.915	-0.978	18.993	-16.914	-16.914	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.019	-0.001	15.986	-0.576	-0.576	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.058	-0.016	14.094	-1.556	-1.556	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.019	0.002	10.871	0.950	0.950	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.011	0.000	13.414	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.799	-0.884	9.744	-21.915	-21.915	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.017	-0.025	12.514	0.916	0.916	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.775	0.841	8.544	20.305	20.305	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.003	-0.004	15.492	0.510	0.510	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.077	-0.032	17.104	0.552	0.552	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.017	-0.008	16.191	0.164	0.164	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.012	0.006	18.638	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.018	-0.007	15.901	-0.165	-0.165	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.784	-0.862	20.005	-11.563	-11.563	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.035	-0.001	19.424	-0.212	-0.212	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.009	-0.005	20.488	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.013	0.001	20.630	0.254	0.254	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.102	-0.043	15.355	-0.462	-0.462	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.719	-0.839	17.780	-13.126	-13.126	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.056	-0.050	13.667	-0.777	-0.777	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.751	-0.847	14.296	-17.476	-17.476	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.026	-0.018	12.303	0.184	0.184	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.883	-0.917	10.781	-21.516	-21.516	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.006	0.007	9.598	-1.165	-1.165	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.063	-0.053	10.269	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.037	-0.003	13.281	-0.379	-0.379	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.008	-0.008	15.024	0.349	0.349	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.005	0.002	17.671	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.049	-0.007	20.607	0.056	0.056	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.873	-0.948	23.592	-11.268	-11.268	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.090	-0.064	24.754	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	164	CYS	0	-0.018	0.026	24.062	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.012	-0.018	18.532	-0.169	-0.169	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.060	-0.053	20.756	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.755	-0.843	24.952	-8.867	-8.867	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.061	-0.032	26.695	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.084	-0.055	28.147	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.768	0.859	23.378	10.498	10.498	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.015	-0.013	20.675	-0.197	-0.197	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.024	0.016	23.560	-0.157	-0.157	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.059	-0.030	25.095	0.110	0.110	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.010	0.020	18.381	-0.197	-0.197	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.000	0.000	21.353	0.171	0.171	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.928	0.950	20.871	10.355	10.355	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.028	0.014	17.740	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.025	0.022	16.895	-0.672	-0.672	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.017	0.019	16.160	-0.765	-0.765	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.070	0.032	15.036	-0.671	-0.671	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.858	-0.935	12.581	-17.578	-17.578	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.020	-0.019	11.316	-1.295	-1.295	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.021	0.025	11.646	-0.957	-0.957	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.835	0.913	9.099	16.783	16.783	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.885	-0.903	6.654	-24.413	-24.413	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.010	-0.019	6.833	-1.332	-1.332	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.013	0.000	8.694	-0.769	-0.769	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.036	-0.014	4.967	-1.515	-1.515	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.055	-0.003	5.664	-1.173	-1.173	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.030	-0.023	8.532	1.315	1.315	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.786	0.884	9.525	17.664	17.664	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.022	0.002	13.129	-0.410	-0.410	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.039	-0.011	15.463	0.491	0.491	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.018	-0.016	19.104	-0.244	-0.244	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.019	0.004	21.538	0.225	0.225	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.833	0.892	25.107	9.858	9.858	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.077	-0.033	28.010	0.342	0.342	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.006	-0.007	29.130	-0.310	-0.310	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.009	-0.002	30.186	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.010	-0.012	32.169	0.176	0.176	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.001	-0.012	34.936	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.032	0.025	37.656	0.098	0.098	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.842	-0.901	31.038	-9.320	-9.320	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.844	-0.899	33.579	-7.937	-7.937	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.100	-0.086	27.952	-0.211	-0.211	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.746	-0.838	27.946	-9.689	-9.689	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.069	0.048	28.410	-0.161	-0.161	0.000	0.000	0.000	0.000
206	A	208	HIS	0	0.030	0.017	25.271	-0.480	-0.480	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.029	0.033	20.982	0.306	0.306	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.804	-0.892	23.997	-11.036	-11.036	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.081	-0.035	25.388	0.377	0.377	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.008	0.000	27.228	0.329	0.329	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.000	-0.019	25.195	0.234	0.234	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.771	0.865	21.982	11.889	11.889	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.032	-0.020	18.321	0.261	0.261	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.019	-0.018	22.291	0.042	0.042	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.815	-0.884	20.914	-12.828	-12.828	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.020	-0.043	16.382	0.444	0.444	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.859	0.916	18.844	12.558	12.558	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.071	-0.051	21.901	0.747	0.747	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.005	0.011	22.163	-0.363	-0.363	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.006	0.015	25.402	0.430	0.430	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.043	-0.055	27.484	-0.301	-0.301	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.035	0.017	29.841	0.244	0.244	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.773	0.865	32.844	7.932	7.932	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.016	-0.007	35.540	0.191	0.191	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.877	-0.943	38.597	-7.584	-7.584	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.803	-0.856	41.791	-6.328	-6.328	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.053	-0.051	43.727	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.125	-0.080	45.012	0.085	0.085	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.737	-0.838	41.683	-7.032	-7.032	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.865	-0.929	40.877	-7.030	-7.030	0.000	0.000	0.000	0.000
231	A	233	HIS	0	0.001	0.001	36.496	-0.249	-0.249	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.044	0.004	37.773	-0.160	-0.160	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.016	-0.020	38.529	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.821	-0.892	33.744	-8.675	-8.675	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.041	0.002	32.477	-0.238	-0.238	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.024	-0.015	33.799	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.035	-0.014	33.763	-0.113	-0.113	0.000	0.000	0.000	0.000
238	A	240	MET	0	0.024	0.025	28.849	-0.266	-0.266	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.762	-0.838	29.588	-8.791	-8.791	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.009	-0.012	30.929	-0.201	-0.201	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.749	-0.876	26.768	-10.420	-10.420	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.017	-0.018	25.305	-0.421	-0.421	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.770	0.874	26.667	8.697	8.697	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.889	-0.924	26.681	-10.074	-10.074	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.022	0.007	21.910	-0.392	-0.392	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.817	0.902	21.058	11.378	11.378	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.891	0.952	18.279	12.946	12.946	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.015	0.006	13.736	0.384	0.384	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.856	-0.919	15.795	-14.453	-14.453	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.017	-0.006	18.316	0.668	0.668	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.012	-0.015	20.908	0.899	0.899	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.007	0.011	22.295	-0.409	-0.409	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.011	-0.017	17.228	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.882	0.942	23.954	10.709	10.709	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.025	0.016	26.469	-0.078	-0.078	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.051	-0.034	28.767	0.293	0.293	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.002	0.010	31.207	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.008	0.002	31.190	0.073	0.073	0.000	0.000	0.000	0.000
259	A	261	PRO	0	-0.027	-0.003	34.308	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.036	0.019	36.309	-0.173	-0.173	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.032	-0.009	37.684	0.137	0.137	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.819	-0.877	39.313	-6.501	-6.501	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.004	0.003	42.389	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.045	-0.016	41.998	0.156	0.156	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.013	-0.024	42.816	-0.158	-0.158	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.887	-0.950	44.897	-6.512	-6.512	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.008	0.000	46.854	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.080	-0.048	47.675	0.146	0.146	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.912	-0.945	42.891	-6.699	-6.699	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.789	0.864	41.273	7.008	7.008	0.000	0.000	0.000	0.000
271	A	273	LEU	0	0.011	0.020	39.714	-0.143	-0.143	0.000	0.000	0.000	0.000
272	A	274	PRO	0	-0.042	0.004	34.423	0.039	0.039	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.006	0.009	35.239	-0.242	-0.242	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.023	-0.035	31.500	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.011	-0.012	33.407	-0.125	-0.125	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.016	0.001	28.688	-0.167	-0.167	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.013	-0.008	27.968	-0.183	-0.183	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.006	-0.002	25.987	0.145	0.145	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.013	-0.010	25.006	-0.369	-0.369	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.035	-0.003	22.438	0.318	0.318	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.007	0.017	24.063	-0.396	-0.396	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.052	-0.057	23.646	-0.321	-0.321	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.004	-0.008	25.744	0.402	0.402	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.002	-0.007	28.059	0.417	0.417	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.002	-0.006	27.812	-0.457	-0.457	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.012	0.017	29.653	0.407	0.407	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.034	-0.001	30.755	-0.296	-0.296	0.000	0.000	0.000	0.000
288	A	290	PRO	0	-0.016	-0.004	32.569	0.216	0.216	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.044	-0.037	35.597	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.052	-0.056	35.598	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.850	-0.912	41.790	-6.623	-6.623	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.019	-0.032	42.749	0.109	0.109	0.000	0.000	0.000	0.000
293	A	295	HIS	0	-0.038	-0.034	43.857	-0.134	-0.134	0.000	0.000	0.000	0.000
294	A	296	LEU	0	0.038	0.014	40.795	-0.078	-0.078	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.787	-0.878	39.199	-7.565	-7.565	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.045	0.027	39.321	-0.164	-0.164	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.015	0.006	39.241	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.010	0.002	35.694	-0.185	-0.185	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.003	-0.002	35.285	-0.269	-0.269	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.037	-0.027	35.930	-0.125	-0.125	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.027	-0.018	33.397	-0.121	-0.121	0.000	0.000	0.000	0.000
302	A	304	MET	0	0.014	0.015	30.018	-0.355	-0.355	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.034	-0.033	31.605	-0.131	-0.131	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.023	-0.012	33.470	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.079	-0.042	28.696	-0.174	-0.174	0.000	0.000	0.000	0.000
306	A	308	PHE	0	0.005	0.013	24.463	-0.436	-0.436	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.023	-0.005	29.194	0.202	0.202	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.883	-0.941	26.044	-11.263	-11.263	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.720	0.869	22.608	12.136	12.136	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.815	-0.894	30.453	-8.559	-8.559	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.012	0.005	31.998	-0.210	-0.210	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.056	-0.023	33.568	0.312	0.312	0.000	0.000	0.000	0.000
313	A	315	GLY	0	0.044	0.028	34.973	-0.175	-0.175	0.000	0.000	0.000	0.000
314	A	316	ILE	0	-0.034	-0.029	34.604	0.156	0.156	0.000	0.000	0.000	0.000
315	A	317	ASP	-1	-0.788	-0.861	37.798	-7.283	-7.283	0.000	0.000	0.000	0.000
316	A	318	CYS	0	-0.029	-0.013	36.004	-0.130	-0.130	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.824	0.892	38.259	6.787	6.787	0.000	0.000	0.000	0.000
318	A	320	PRO	0	-0.004	0.002	40.046	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.025	-0.026	33.932	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.029	0.019	36.268	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.840	0.907	37.936	6.826	6.826	0.000	0.000	0.000	0.000
322	A	324	GLN	0	0.005	0.017	37.372	0.224	0.224	0.000	0.000	0.000	0.000
323	A	325	HIS	1	0.846	0.906	35.708	7.489	7.489	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.094	0.054	32.663	-0.235	-0.235	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.026	-0.029	31.798	0.280	0.280	0.000	0.000	0.000	0.000
326	A	328	LEU	0	0.015	-0.008	30.700	-0.168	-0.168	0.000	0.000	0.000	0.000
327	A	329	HIS	1	0.802	0.873	22.858	11.740	11.740	0.000	0.000	0.000	0.000
328	A	330	CYS	0	0.039	0.046	27.010	-0.291	-0.291	0.000	0.000	0.000	0.000
329	A	331	VAL	0	-0.028	-0.006	28.233	-0.121	-0.121	0.000	0.000	0.000	0.000
330	A	332	THR	0	-0.072	-0.048	26.780	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	333	MET	0	0.007	0.022	18.222	-0.129	-0.129	0.000	0.000	0.000	0.000
332	A	334	GLN	0	0.058	0.037	18.952	0.491	0.491	0.000	0.000	0.000	0.000
333	A	335	TYR	0	-0.005	-0.011	18.610	-0.827	-0.827	0.000	0.000	0.000	0.000
334	A	336	PRO	0	0.051	0.019	14.787	0.588	0.588	0.000	0.000	0.000	0.000
335	A	337	GLN	0	-0.001	-0.010	17.751	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	338	GLY	0	-0.025	-0.023	17.510	-1.037	-1.037	0.000	0.000	0.000	0.000
337	A	339	PHE	0	-0.011	-0.011	12.531	-0.476	-0.476	0.000	0.000	0.000	0.000
338	A	340	ILE	0	0.004	0.015	18.332	0.272	0.272	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.864	0.947	22.011	14.082	14.082	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)