FMO DATABASE

FMODB ID: R9318

Calculation Name: 4DQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KL31

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3075436.497282
FMO2-HF: Nuclear repulsion	2979900.790615
FMO2-HF: Total energy	-95535.706667
FMO2-MP2: Total energy	-95810.525837

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-18.624	-18.276	14.441	-8.047	-6.742	-0.06

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.017

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	24	ASP	-1	-0.814	-0.901	2.415	-7.617	-3.304	1.816	-2.921	-3.208	-0.018
4	A	25	LEU	0	-0.016	-0.011	4.730	1.436	1.528	-0.001	-0.010	-0.080	0.000
5	A	26	ASN	0	0.023	0.022	7.489	0.748	0.748	0.000	0.000	0.000	0.000
6	A	27	GLN	0	-0.050	-0.024	9.020	0.560	0.560	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.806	0.890	10.764	1.701	1.701	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.018	0.011	12.520	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	30	CYS	0	-0.047	-0.024	11.773	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	31	ILE	0	0.009	0.000	14.246	0.039	0.039	0.000	0.000	0.000	0.000
11	A	32	VAL	0	-0.008	-0.002	13.465	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.034	0.011	16.767	0.050	0.050	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.004	-0.005	19.624	0.006	0.006	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.010	-0.003	17.264	0.012	0.012	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.032	0.010	17.754	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.079	-0.049	19.913	0.045	0.045	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.058	0.024	18.908	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	39	ILE	0	0.036	0.017	15.392	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.057	0.052	14.685	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.687	0.797	14.829	0.080	0.080	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.064	0.029	12.471	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	43	THR	0	-0.038	-0.045	10.558	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	44	ALA	0	0.001	0.005	10.091	-0.267	-0.267	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.776	-0.876	10.719	-0.419	-0.419	0.000	0.000	0.000	0.000
25	A	46	LEU	0	-0.041	-0.008	4.925	-0.240	-0.240	0.000	0.000	0.000	0.000
26	A	47	PHE	0	0.006	-0.017	5.591	-1.120	-1.120	0.000	0.000	0.000	0.000
27	A	48	ALA	0	0.018	0.014	7.189	-0.603	-0.603	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.920	0.969	5.002	-1.434	-1.434	0.000	0.000	0.000	0.000
29	A	50	ASN	0	-0.029	0.005	1.752	-15.328	-19.830	12.626	-5.013	-3.111	-0.042
30	A	51	GLY	0	0.080	0.013	4.202	0.149	0.294	-0.001	-0.035	-0.109	0.000
31	A	52	ALA	0	-0.020	0.014	7.837	0.614	0.614	0.000	0.000	0.000	0.000
32	A	53	TYR	0	-0.073	-0.040	9.906	0.168	0.168	0.000	0.000	0.000	0.000
33	A	54	VAL	0	-0.003	-0.004	11.463	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.005	-0.009	14.434	0.094	0.094	0.000	0.000	0.000	0.000
35	A	56	VAL	0	0.005	0.010	16.165	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.030	0.018	18.417	0.051	0.051	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.824	-0.925	21.186	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	59	VAL	0	0.016	0.022	23.479	0.005	0.005	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.063	-0.047	26.022	0.012	0.012	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.821	-0.921	25.565	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	62	ASP	-1	-0.832	-0.910	25.644	-0.159	-0.159	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.073	-0.037	23.035	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	64	ALA	0	0.014	0.009	21.216	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.004	-0.008	20.859	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.929	0.986	21.382	0.132	0.132	0.000	0.000	0.000	0.000
46	A	67	VAL	0	0.034	0.015	16.051	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.020	-0.010	16.964	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.021	-0.023	17.965	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.850	-0.886	16.884	-0.139	-0.139	0.000	0.000	0.000	0.000
50	A	71	ILE	0	-0.035	-0.005	12.732	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	72	GLY	0	0.024	0.028	14.660	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.018	-0.031	17.141	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	74	LYS	1	0.830	0.921	11.260	1.564	1.564	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.017	0.008	14.870	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.061	-0.033	16.571	0.064	0.064	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.038	0.028	19.382	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.056	-0.034	21.790	0.015	0.015	0.000	0.000	0.000	0.000
58	A	79	ARG	1	0.872	0.912	24.287	0.184	0.184	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.064	-0.050	24.423	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.777	-0.830	27.146	-0.153	-0.153	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.024	0.000	24.556	0.000	0.000	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.045	-0.034	27.861	0.003	0.003	0.000	0.000	0.000	0.000
63	A	84	SER	0	0.003	0.002	31.196	0.012	0.012	0.000	0.000	0.000	0.000
64	A	85	ALA	0	0.032	0.001	31.043	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	86	LYS	1	1.025	1.014	31.455	0.163	0.163	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.777	-0.857	28.844	-0.204	-0.204	0.000	0.000	0.000	0.000
67	A	88	ALA	0	-0.002	-0.008	26.845	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.859	-0.922	26.859	-0.239	-0.239	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.004	-0.034	28.279	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	91	MET	0	-0.033	0.004	22.848	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.007	0.018	23.676	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.862	-0.887	25.095	-0.260	-0.260	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.886	0.938	25.120	0.263	0.263	0.000	0.000	0.000	0.000
74	A	95	THR	0	-0.014	-0.021	19.850	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.077	-0.057	22.198	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.008	0.005	24.371	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	98	LYS	1	0.884	0.973	19.872	0.507	0.507	0.000	0.000	0.000	0.000
78	A	99	TRP	0	0.016	-0.015	17.150	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	100	GLY	0	-0.006	0.008	20.907	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	101	ARG	1	0.761	0.854	17.107	0.791	0.791	0.000	0.000	0.000	0.000
81	A	102	VAL	0	-0.009	-0.023	18.291	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.790	-0.847	14.411	-0.936	-0.936	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.014	-0.008	11.820	0.006	0.006	0.000	0.000	0.000	0.000
84	A	105	LEU	0	-0.021	0.000	15.263	0.032	0.032	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.019	0.015	13.287	0.030	0.030	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.023	-0.021	16.593	0.025	0.025	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.021	-0.034	17.858	0.035	0.035	0.000	0.000	0.000	0.000
88	A	109	ALA	0	-0.007	0.009	19.989	0.035	0.035	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.003	-0.005	23.229	0.000	0.000	0.000	0.000	0.000	0.000
90	A	111	PHE	0	-0.045	-0.020	25.905	0.006	0.006	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.035	0.012	28.434	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.012	0.004	31.364	0.000	0.000	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.002	-0.002	34.659	0.001	0.001	0.000	0.000	0.000	0.000
94	A	115	GLY	0	0.043	0.034	36.968	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	116	ASN	0	-0.038	-0.046	38.919	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.034	0.011	41.387	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	118	VAL	0	0.001	0.022	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.014	-0.013	43.270	0.000	0.000	0.000	0.000	0.000	0.000
99	A	120	ILE	0	-0.068	-0.021	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	121	PRO	0	0.026	0.020	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.876	-0.932	41.458	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.834	-0.938	41.227	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.055	-0.030	37.170	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	125	TRP	0	0.017	0.001	36.747	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.838	-0.921	36.413	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.808	0.896	32.425	0.118	0.118	0.000	0.000	0.000	0.000
107	A	128	ILE	0	0.008	-0.006	31.667	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	129	MET	0	0.002	0.001	31.539	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.052	-0.046	32.108	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.046	-0.020	27.533	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.008	-0.021	27.175	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.010	-0.001	27.074	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.873	0.936	29.124	0.133	0.133	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.088	0.045	27.557	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	136	ILE	0	0.016	0.019	23.766	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	137	PHE	0	0.041	0.026	25.880	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.050	-0.011	28.820	0.001	0.001	0.000	0.000	0.000	0.000
118	A	139	CYS	0	0.011	-0.001	23.563	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.007	-0.027	24.113	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	141	LYS	1	0.800	0.920	25.063	0.200	0.200	0.000	0.000	0.000	0.000
121	A	142	TYR	0	-0.019	-0.023	26.985	0.006	0.006	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.044	0.026	20.710	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	144	ILE	0	0.027	0.026	23.855	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	145	PRO	0	-0.049	-0.034	25.220	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.022	0.004	22.844	0.015	0.015	0.000	0.000	0.000	0.000
126	A	147	MET	0	0.035	0.029	18.245	0.014	0.014	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.820	0.886	22.635	0.258	0.258	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.876	0.948	25.298	0.345	0.345	0.000	0.000	0.000	0.000
129	A	150	ASN	0	0.013	0.004	19.795	0.018	0.018	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.001	0.002	20.532	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.005	0.015	20.583	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.010	-0.022	17.113	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.090	-0.039	14.486	0.088	0.088	0.000	0.000	0.000	0.000
134	A	155	ILE	0	0.009	0.001	16.249	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	156	ILE	0	-0.017	-0.009	13.807	0.030	0.030	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.028	-0.002	17.366	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	158	THR	0	0.052	0.028	19.208	0.001	0.001	0.000	0.000	0.000	0.000
138	A	159	THR	0	-0.004	-0.004	20.628	0.023	0.023	0.000	0.000	0.000	0.000
139	A	160	SER	0	0.010	-0.037	23.156	0.005	0.005	0.000	0.000	0.000	0.000
140	A	161	TYR	0	0.083	0.038	24.467	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	162	THR	0	-0.002	0.014	25.906	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	ALA	0	-0.057	-0.025	27.410	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	164	THR	0	-0.055	-0.027	28.200	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	165	SER	0	0.025	0.030	29.704	0.007	0.007	0.000	0.000	0.000	0.000
145	A	166	ALA	0	-0.023	-0.004	31.086	0.001	0.001	0.000	0.000	0.000	0.000
146	A	167	ILE	0	0.006	0.002	30.887	0.007	0.007	0.000	0.000	0.000	0.000
147	A	168	ALA	0	0.032	0.011	34.397	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	169	ASP	-1	-0.820	-0.921	36.839	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.923	0.965	33.007	0.015	0.015	0.000	0.000	0.000	0.000
150	A	171	THR	0	0.000	-0.009	34.174	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.071	0.044	35.602	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	173	TYR	0	-0.010	0.000	26.179	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	174	VAL	0	0.001	0.006	30.826	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	175	ALA	0	0.031	0.021	31.830	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.018	-0.025	30.158	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.863	0.943	24.061	0.124	0.124	0.000	0.000	0.000	0.000
157	A	178	GLY	0	0.068	0.049	28.141	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.012	-0.003	30.311	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	180	ILE	0	-0.003	-0.006	24.306	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	181	SER	0	-0.014	-0.006	25.726	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	182	SER	0	-0.004	-0.009	26.806	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.000	0.017	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	184	THR	0	0.012	-0.004	22.282	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.927	0.967	25.001	0.106	0.106	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.027	0.019	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	MET	0	-0.014	-0.005	23.931	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	ALA	0	0.013	0.014	23.729	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	189	MET	0	-0.031	-0.022	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.870	-0.920	28.416	-0.200	-0.200	0.000	0.000	0.000	0.000
170	A	191	HIS	1	0.747	0.852	25.065	0.264	0.264	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.100	0.060	23.702	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	193	LYS	1	0.815	0.889	24.622	0.200	0.200	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.798	-0.854	25.813	-0.253	-0.253	0.000	0.000	0.000	0.000
174	A	195	GLY	0	0.055	0.031	22.099	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.064	-0.023	20.221	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.857	0.943	12.904	0.769	0.769	0.000	0.000	0.000	0.000
177	A	198	VAL	0	-0.009	-0.010	19.541	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	199	ASN	0	0.001	0.011	17.180	0.091	0.091	0.000	0.000	0.000	0.000
179	A	200	ALA	0	0.008	0.002	18.989	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.065	0.046	14.890	0.013	0.013	0.000	0.000	0.000	0.000
181	A	202	ALA	0	-0.028	-0.031	18.180	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.011	0.008	18.753	0.031	0.031	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.071	0.031	20.640	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	205	THR	0	-0.041	-0.001	23.309	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.033	0.009	18.782	0.021	0.021	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.747	-0.869	21.658	0.049	0.049	0.000	0.000	0.000	0.000
187	A	208	SER	0	-0.007	-0.015	20.942	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	209	PRO	0	0.028	0.004	22.314	0.012	0.012	0.000	0.000	0.000	0.000
189	A	210	TYR	0	-0.009	0.012	25.518	0.006	0.006	0.000	0.000	0.000	0.000
190	A	211	PHE	0	0.019	0.005	25.309	0.004	0.004	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.006	-0.003	25.441	0.009	0.009	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.843	0.896	27.931	0.030	0.030	0.000	0.000	0.000	0.000
193	A	214	ILE	0	0.004	0.004	30.992	0.004	0.004	0.000	0.000	0.000	0.000
194	A	215	PHE	0	-0.028	-0.037	26.995	0.005	0.005	0.000	0.000	0.000	0.000
195	A	216	ALA	0	-0.002	0.005	31.918	0.005	0.005	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.834	-0.876	33.585	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.030	-0.009	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	219	LYS	1	0.866	0.927	37.419	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	220	ASP	-1	-0.854	-0.928	38.077	0.044	0.044	0.000	0.000	0.000	0.000
200	A	221	PRO	0	0.020	0.012	32.598	0.004	0.004	0.000	0.000	0.000	0.000
201	A	222	ALA	0	0.018	0.003	32.206	0.003	0.003	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.848	0.921	33.217	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.017	0.019	33.694	0.001	0.001	0.000	0.000	0.000	0.000
204	A	225	ARG	1	0.834	0.896	23.995	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.051	-0.037	30.428	0.005	0.005	0.000	0.000	0.000	0.000
206	A	227	ASP	-1	-0.770	-0.872	32.521	0.050	0.050	0.000	0.000	0.000	0.000
207	A	228	PHE	0	-0.088	-0.065	28.654	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	229	ASN	0	-0.012	-0.007	27.349	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.107	0.061	28.623	0.003	0.003	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.836	0.917	28.720	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	232	ALA	0	-0.007	0.012	25.674	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.007	0.002	27.048	0.007	0.007	0.000	0.000	0.000	0.000
213	A	234	MET	0	-0.091	-0.047	20.642	0.009	0.009	0.000	0.000	0.000	0.000
214	A	235	ASP	-1	-0.893	-0.945	25.764	0.140	0.140	0.000	0.000	0.000	0.000
215	A	236	ARG	1	0.736	0.827	18.062	-0.273	-0.273	0.000	0.000	0.000	0.000
216	A	237	MET	0	-0.023	0.011	23.813	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.027	0.010	19.877	0.031	0.031	0.000	0.000	0.000	0.000
218	A	239	THR	0	-0.041	-0.059	15.806	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	240	ALA	0	0.030	0.003	16.038	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.815	-0.902	11.657	0.067	0.067	0.000	0.000	0.000	0.000
221	A	242	GLU	-1	-0.759	-0.833	11.443	0.312	0.312	0.000	0.000	0.000	0.000
222	A	243	ILE	0	-0.024	-0.012	13.211	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	244	ALA	0	0.020	0.026	10.203	-0.088	-0.088	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.841	-0.945	6.312	0.881	0.881	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.028	-0.003	8.994	-0.189	-0.189	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.027	-0.016	11.363	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.007	0.012	3.498	-0.414	-0.198	0.002	-0.058	-0.161	0.000
228	A	249	PHE	0	-0.006	0.010	8.095	-0.298	-0.298	0.000	0.000	0.000	0.000
229	A	250	LEU	0	0.001	0.010	9.521	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.016	0.007	9.833	0.047	0.047	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.017	-0.019	7.181	0.051	0.051	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.787	-0.875	9.105	-0.992	-0.992	0.000	0.000	0.000	0.000
233	A	254	ARG	1	0.841	0.900	4.549	0.992	1.076	-0.001	-0.010	-0.073	0.000
234	A	255	SER	0	0.002	0.004	9.535	0.249	0.249	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.949	0.966	12.775	0.539	0.539	0.000	0.000	0.000	0.000
236	A	257	PHE	0	-0.022	-0.005	14.826	0.030	0.030	0.000	0.000	0.000	0.000
237	A	258	ALA	0	0.001	0.016	16.215	0.049	0.049	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.046	0.010	17.827	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	260	GLY	0	0.009	0.001	20.616	0.034	0.034	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.077	-0.042	19.027	0.031	0.031	0.000	0.000	0.000	0.000
241	A	262	ILE	0	-0.006	-0.025	20.884	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	263	LEU	0	0.006	0.011	14.461	0.023	0.023	0.000	0.000	0.000	0.000
243	A	264	THR	0	0.000	-0.005	18.551	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	265	VAL	0	-0.005	-0.001	15.580	0.025	0.025	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.754	-0.886	18.933	0.050	0.050	0.000	0.000	0.000	0.000
246	A	267	GLY	0	0.049	0.042	21.388	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	268	GLY	0	0.031	0.003	22.974	0.007	0.007	0.000	0.000	0.000	0.000
248	A	269	SER	0	-0.031	-0.019	25.653	0.000	0.000	0.000	0.000	0.000	0.000
249	A	270	SER	0	-0.101	-0.089	25.871	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.024	-0.001	26.196	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	272	GLY	0	0.011	0.007	29.300	0.002	0.002	0.000	0.000	0.000	0.000
252	A	273	ASN	0	-0.012	-0.011	32.446	0.003	0.003	0.000	0.000	0.000	0.000
253	A	274	HIS	0	0.012	-0.001	30.775	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	275	LEU	0	-0.027	0.002	34.267	0.004	0.004	0.000	0.000	0.000	0.000
255	A	276	VAL	0	-0.053	-0.012	36.992	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)