FMO DATABASE

FMODB ID: MNZNZ

Calculation Name: 4FB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FB9

Chain ID: A

ChEMBL ID:

UniProt ID: P22244

Base Structure: X-ray

Registration Date: 2023-09-23

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3567403.225019
FMO2-HF: Nuclear repulsion	3465549.113362
FMO2-HF: Total energy	-101854.111656
FMO2-MP2: Total energy	-102157.241062

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
78.128	82.256	8.56	-6.199	-6.49	-0.071

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.931 / q_NPA : 0.959

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	6	ALA	0	-0.014	-0.013	3.238	9.406	10.364	0.034	-0.127	-0.865	0.002
4	A	7	LYS	1	0.927	0.966	4.189	28.145	28.355	-0.001	-0.074	-0.136	0.000
5	A	8	ASN	0	-0.016	-0.032	8.593	0.670	0.670	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.042	0.037	9.564	1.223	1.223	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.768	-0.876	12.872	-16.591	-16.591	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.883	0.945	15.250	18.311	18.311	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.036	0.005	16.824	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.035	-0.001	16.765	0.741	0.741	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.026	-0.017	19.758	0.899	0.899	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.048	0.010	21.756	-0.942	-0.942	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.028	0.006	24.165	0.638	0.638	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.004	-0.012	25.490	-0.423	-0.423	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.039	0.025	28.039	0.349	0.349	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.039	0.016	29.625	-0.320	-0.320	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.048	0.019	29.657	0.217	0.217	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.002	0.002	32.338	0.433	0.433	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.060	-0.010	34.969	0.282	0.282	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.021	-0.007	36.759	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.022	-0.017	36.756	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.052	0.026	36.665	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.811	-0.882	35.741	-8.567	-8.567	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.065	-0.052	28.660	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.011	0.000	32.178	-0.343	-0.343	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.013	-0.011	33.261	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	30	PHE	0	-0.028	-0.012	25.812	-0.281	-0.281	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.007	0.002	27.404	-0.378	-0.378	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.009	-0.006	28.800	-0.294	-0.294	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.008	-0.001	29.910	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.022	-0.012	23.764	-0.276	-0.276	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.816	0.903	25.188	10.367	10.367	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.018	0.005	26.354	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.903	0.956	24.596	11.291	11.291	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.041	-0.003	20.045	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.873	0.954	22.259	10.047	10.047	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.040	0.012	22.919	0.124	0.124	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.032	-0.024	24.498	0.297	0.297	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.007	0.008	26.533	0.368	0.368	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.038	-0.023	24.764	0.339	0.339	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.023	0.008	27.559	-0.285	-0.285	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.021	-0.037	30.068	0.130	0.130	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.003	-0.017	31.758	0.115	0.115	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.029	-0.014	34.342	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.854	0.947	30.842	9.628	9.628	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.014	0.012	26.956	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.024	0.016	23.714	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.026	-0.011	19.456	0.068	0.068	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.043	-0.015	18.265	0.260	0.260	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.006	-0.007	17.355	-0.518	-0.518	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.010	-0.007	11.661	-0.261	-0.261	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.951	-0.980	11.386	-17.315	-17.315	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.020	0.014	10.643	-1.498	-1.498	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.024	-0.031	8.346	0.910	0.910	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.027	0.034	6.215	0.164	0.164	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.009	-0.008	2.296	-1.210	-0.771	1.177	-0.689	-0.926	-0.001
57	A	60	PRO	0	0.053	0.026	4.791	3.008	3.094	-0.001	-0.012	-0.073	0.000
58	A	61	SER	0	0.028	0.014	7.928	-1.257	-1.257	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.887	0.953	9.861	18.034	18.034	0.000	0.000	0.000	0.000
60	A	63	TRP	0	0.021	0.015	9.479	-0.477	-0.477	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.000	0.004	15.145	1.163	1.163	0.000	0.000	0.000	0.000
62	A	65	HIS	1	0.839	0.900	15.968	16.856	16.856	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.031	0.024	20.062	0.798	0.798	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.005	0.008	21.963	-0.458	-0.458	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.014	0.012	24.211	0.571	0.571	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.896	0.944	26.568	9.947	9.947	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.064	0.034	29.507	0.179	0.179	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.057	0.036	32.144	0.248	0.248	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.008	-0.016	33.334	-0.303	-0.303	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.019	0.011	34.364	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.027	0.000	31.261	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.049	0.025	27.289	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.017	-0.022	26.577	0.173	0.173	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.010	0.035	20.492	-0.308	-0.308	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.051	-0.027	19.061	0.332	0.332	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.011	0.004	17.966	-0.855	-0.855	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.023	-0.019	13.842	0.645	0.645	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.014	0.004	14.491	-1.254	-1.254	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.862	0.912	10.112	26.068	26.068	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.012	-0.025	14.801	1.120	1.120	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.779	-0.876	12.480	-21.098	-21.098	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.061	0.024	13.215	0.732	0.732	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.024	0.014	17.088	0.351	0.351	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.003	0.014	11.990	1.141	1.141	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.001	0.002	14.280	-0.494	-0.494	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.857	-0.926	9.055	-33.349	-33.349	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.017	0.005	10.936	-2.114	-2.114	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.033	-0.018	13.076	1.460	1.460	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.875	0.940	15.951	15.984	15.984	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.030	0.004	18.110	0.407	0.407	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.027	-0.037	20.831	0.094	0.094	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.796	-0.861	20.888	-15.012	-15.012	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.027	-0.008	20.508	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.080	-0.053	15.895	-1.220	-1.220	0.000	0.000	0.000	0.000
95	A	98	TRP	0	-0.069	-0.035	12.692	0.210	0.210	0.000	0.000	0.000	0.000
96	A	99	TRP	0	0.029	0.007	13.147	-1.760	-1.760	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.781	-0.896	6.518	-45.627	-45.627	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.000	-0.014	10.316	1.008	1.008	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.014	-0.028	4.708	1.094	1.149	-0.001	-0.002	-0.052	0.000
100	A	103	PRO	0	-0.015	-0.005	5.486	-3.245	-3.245	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.007	0.000	2.930	-15.154	-13.846	0.105	-0.739	-0.675	-0.006
102	A	105	LEU	0	-0.045	-0.008	1.922	-37.946	-36.946	7.247	-4.542	-3.705	-0.066
103	A	106	ILE	0	0.026	-0.002	3.916	4.590	4.662	0.000	-0.014	-0.058	0.000
104	A	107	PRO	0	-0.010	-0.015	6.919	0.428	0.428	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.001	0.004	8.051	2.911	2.911	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.051	-0.009	8.684	2.769	2.769	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.019	-0.014	9.766	-0.854	-0.854	0.000	0.000	0.000	0.000
108	A	111	TYR	0	0.004	0.004	8.946	1.108	1.108	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.005	0.003	10.854	1.973	1.973	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.000	0.005	12.673	1.833	1.833	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.040	-0.025	13.793	1.041	1.041	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.050	0.031	11.950	-1.364	-1.364	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.042	0.003	12.379	1.653	1.653	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.057	-0.043	13.593	1.540	1.540	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.040	-0.039	16.043	0.407	0.407	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.924	0.981	18.148	15.779	15.779	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.846	-0.889	14.358	-21.438	-21.438	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.081	-0.038	17.376	0.556	0.556	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.017	-0.019	19.772	0.705	0.705	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.013	0.025	21.577	0.676	0.676	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.842	-0.932	22.947	-12.089	-12.089	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.053	0.033	21.418	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.913	-0.956	23.924	-10.284	-10.284	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.872	0.909	26.350	11.810	11.810	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.051	0.027	23.582	0.200	0.200	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.022	-0.005	27.423	0.053	0.053	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.055	-0.039	29.745	0.577	0.577	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.025	-0.002	26.179	0.106	0.106	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.020	0.000	29.501	0.198	0.198	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.005	0.001	28.285	-0.369	-0.369	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.118	0.031	31.667	0.395	0.395	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.820	0.898	32.317	8.434	8.434	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.030	-0.029	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.071	0.043	29.952	-0.160	-0.160	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.022	0.005	27.174	-0.431	-0.431	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.037	-0.020	28.381	-0.361	-0.361	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.804	-0.888	29.599	-10.154	-10.154	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.025	-0.012	24.818	-0.360	-0.360	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.038	-0.030	24.859	-0.564	-0.564	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.026	-0.023	25.495	-0.266	-0.266	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.009	0.000	25.215	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.059	-0.026	19.670	-0.430	-0.430	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.012	-0.018	21.646	-0.896	-0.896	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.035	0.024	23.726	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.816	0.930	17.400	17.173	17.173	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.017	-0.008	21.758	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.917	0.946	14.893	19.200	19.200	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.000	0.003	19.644	-0.347	-0.347	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.783	-0.834	22.250	-12.381	-12.381	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.980	0.991	22.023	11.072	11.072	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.007	0.000	19.699	0.457	0.457	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.009	-0.008	22.409	0.372	0.372	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.069	0.027	23.511	-0.446	-0.446	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.050	0.005	24.495	-0.356	-0.356	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.871	0.937	23.493	12.418	12.418	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.030	-0.014	17.128	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.006	0.003	21.468	-0.972	-0.972	0.000	0.000	0.000	0.000
158	A	161	GLN	0	0.044	0.025	23.943	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.004	-0.006	19.962	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.897	0.951	19.012	14.890	14.890	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.836	-0.894	20.915	-11.896	-11.896	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.008	0.009	22.774	0.232	0.232	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.026	-0.002	17.066	0.035	0.035	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.016	-0.018	20.432	-0.125	-0.125	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.031	-0.020	22.230	0.408	0.408	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.024	-0.014	21.351	0.333	0.333	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.017	0.000	17.318	0.104	0.104	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.028	0.016	21.462	0.247	0.247	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.033	-0.005	24.951	0.343	0.343	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.015	0.024	22.714	0.394	0.394	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.003	-0.003	18.171	0.652	0.652	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.745	-0.845	21.333	-14.481	-14.481	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.013	0.019	24.367	0.425	0.425	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.023	-0.025	23.772	0.449	0.449	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.830	0.918	17.890	16.112	16.112	0.000	0.000	0.000	0.000
176	A	179	PHE	0	-0.010	0.012	24.753	0.325	0.325	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.019	-0.015	28.902	0.027	0.027	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.017	-0.013	31.898	0.137	0.137	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.050	0.015	27.774	0.220	0.220	0.000	0.000	0.000	0.000
180	A	183	SER	0	0.036	0.016	30.187	0.083	0.083	0.000	0.000	0.000	0.000
181	A	184	GLY	0	-0.019	-0.004	31.463	0.174	0.174	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.012	0.006	32.917	0.221	0.221	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.007	-0.012	29.836	0.149	0.149	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.008	-0.003	33.288	0.146	0.146	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.016	0.034	35.636	0.231	0.231	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.037	-0.015	34.440	0.228	0.228	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.092	-0.026	33.374	0.021	0.021	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.043	0.019	37.717	0.258	0.258	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.007	-0.012	40.781	-0.156	-0.156	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.952	0.955	39.793	7.997	7.997	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.005	0.010	43.990	0.029	0.029	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.017	0.008	44.288	0.154	0.154	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.017	0.014	44.413	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.008	-0.009	39.776	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.021	0.016	39.402	0.106	0.106	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.067	-0.039	35.320	-0.290	-0.290	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.032	0.016	35.263	0.297	0.297	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.924	0.967	33.142	8.744	8.744	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.033	0.020	28.818	0.239	0.239	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.080	0.037	33.137	0.052	0.052	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.032	-0.017	32.911	-0.568	-0.568	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.882	-0.921	32.580	-9.057	-9.057	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.011	-0.005	30.870	-0.330	-0.330	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.821	0.939	28.037	9.943	9.943	0.000	0.000	0.000	0.000
205	A	208	ALA	0	-0.032	-0.026	27.665	-0.465	-0.465	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.013	-0.008	28.109	-0.405	-0.405	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.003	0.004	23.563	-0.371	-0.371	0.000	0.000	0.000	0.000
208	A	211	ASN	0	-0.065	-0.043	23.560	-1.082	-1.082	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.067	0.044	24.079	-0.267	-0.267	0.000	0.000	0.000	0.000
210	A	213	TRP	0	-0.005	0.001	19.102	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.032	0.021	19.567	-0.288	-0.288	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.883	-0.942	23.302	-12.088	-12.088	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.001	-0.012	26.525	0.452	0.452	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.004	-0.013	24.815	0.350	0.350	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.008	-0.002	25.360	0.304	0.304	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.051	-0.022	27.080	0.343	0.343	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.005	-0.001	30.335	0.368	0.368	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.042	0.034	25.553	0.268	0.268	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.934	0.966	28.616	10.623	10.623	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.088	-0.053	31.815	0.310	0.310	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.825	-0.881	32.069	-9.051	-9.051	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.080	-0.022	31.267	0.108	0.108	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.941	0.964	33.900	8.147	8.147	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.032	0.000	36.668	-0.135	-0.135	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.031	0.003	37.668	0.088	0.088	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.043	0.022	39.836	0.108	0.108	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.032	0.010	43.319	0.022	0.022	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.875	0.950	41.346	7.361	7.361	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.064	0.030	43.642	0.031	0.031	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.004	-0.015	40.279	-0.147	-0.147	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.025	0.030	36.466	0.081	0.081	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.961	0.981	38.464	7.333	7.333	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.002	-0.013	33.213	-0.125	-0.125	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.002	0.003	34.752	0.228	0.228	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.030	-0.017	35.212	-0.251	-0.251	0.000	0.000	0.000	0.000
236	A	239	ILE	0	0.029	0.024	30.813	-0.093	-0.093	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.756	-0.853	34.948	-7.994	-7.994	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.963	0.989	30.329	10.332	10.332	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.042	-0.003	28.538	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.048	0.036	33.690	0.020	0.020	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.060	-0.013	33.839	0.159	0.159	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.872	0.876	36.789	7.486	7.486	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.011	-0.012	39.309	0.095	0.095	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.088	0.035	36.661	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	248	VAL	0	0.043	0.022	36.954	-0.186	-0.186	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.046	0.025	38.199	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.041	0.027	33.340	-0.192	-0.192	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.009	0.008	33.480	-0.312	-0.312	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.012	-0.021	34.542	-0.189	-0.189	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.033	-0.015	31.367	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.007	-0.003	27.865	-0.329	-0.329	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.033	-0.027	28.994	0.324	0.324	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.051	-0.037	23.695	0.136	0.136	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.010	0.012	25.619	-0.281	-0.281	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.020	0.013	18.087	-0.332	-0.332	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.022	-0.016	19.726	0.502	0.502	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.007	-0.017	20.412	-0.628	-0.628	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.821	-0.892	20.297	-13.076	-13.076	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.033	-0.016	23.199	0.022	0.022	0.000	0.000	0.000	0.000
260	A	263	PRO	0	0.031	-0.002	26.709	0.092	0.092	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.017	0.016	29.149	0.244	0.244	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.005	0.002	28.307	0.234	0.234	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.041	-0.024	25.010	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.071	0.035	22.081	-0.269	-0.269	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.028	-0.014	16.069	0.134	0.134	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.009	0.003	19.060	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	270	LYS	1	0.854	0.917	19.951	10.204	10.204	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.040	0.014	21.785	0.231	0.231	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.005	-0.009	15.858	0.126	0.126	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.857	-0.896	20.242	-10.256	-10.256	0.000	0.000	0.000	0.000
271	A	274	LEU	0	0.023	0.008	22.781	0.263	0.263	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.011	0.020	18.651	0.148	0.148	0.000	0.000	0.000	0.000
273	A	276	HIS	1	0.848	0.914	17.384	13.682	13.682	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.035	0.033	22.814	0.188	0.188	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.027	-0.013	25.979	0.252	0.252	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.001	0.007	25.846	0.148	0.148	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.026	0.017	22.580	-0.179	-0.179	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.908	0.945	17.599	10.417	10.417	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)