FMO DATABASE

FMODB ID: R8R48

Calculation Name: 4DQA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQA

Chain ID: A

ChEMBL ID:

UniProt ID: A7M0D0

Base Structure: X-ray

Registration Date: 2023-09-24

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4979059.60273
FMO2-HF: Nuclear repulsion	4844406.346946
FMO2-HF: Total energy	-134653.255784
FMO2-MP2: Total energy	-135047.742945

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:32:PRO)

Summations of interaction energy for fragment #1(A:32:PRO)

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.
-9.183	-0.485	3.611	-4.589	-7.72	-0.023

Interaction energy analysis for fragmet #1(A:32:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.020

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	34	VAL	0	0.051	0.025	3.784	-1.268	0.690	-0.028	-0.935	-0.995	0.001
4	A	35	TYR	0	-0.059	-0.036	6.368	0.374	0.374	0.000	0.000	0.000	0.000
5	A	36	PHE	0	0.068	0.025	9.338	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	37	GLU	-1	-0.856	-0.887	12.171	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	38	SER	0	0.004	0.009	13.151	0.070	0.070	0.000	0.000	0.000	0.000
8	A	39	LYS	1	0.831	0.915	16.837	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	40	GLU	-1	-0.796	-0.885	18.183	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	41	TYR	0	0.010	0.014	18.636	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	42	ASN	0	-0.026	-0.014	23.891	0.005	0.005	0.000	0.000	0.000	0.000
12	A	43	PHE	0	0.028	0.021	24.847	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	44	SER	0	-0.034	-0.020	30.030	0.006	0.006	0.000	0.000	0.000	0.000
14	A	45	VAL	0	0.022	0.005	33.811	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	46	GLU	-1	-0.948	-0.975	35.719	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.808	-0.909	38.657	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.937	-0.973	41.639	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	49	MET	0	-0.080	-0.006	34.679	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	50	ASP	-1	-0.829	-0.932	37.821	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	51	VAL	0	-0.019	-0.017	32.979	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	52	MET	0	-0.045	-0.005	28.499	0.006	0.006	0.000	0.000	0.000	0.000
22	A	53	THR	0	-0.036	-0.034	27.311	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	54	PHE	0	-0.039	-0.015	21.983	0.008	0.008	0.000	0.000	0.000	0.000
24	A	55	ASP	-1	-0.841	-0.888	20.323	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	56	LEU	0	-0.041	-0.017	17.006	0.006	0.006	0.000	0.000	0.000	0.000
26	A	57	VAL	0	0.011	-0.001	13.342	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	58	SER	0	-0.044	-0.016	10.445	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	59	ARG	1	0.841	0.884	7.255	0.423	0.423	0.000	0.000	0.000	0.000
29	A	60	LEU	0	0.013	0.018	2.238	-1.055	-0.436	0.899	-0.437	-1.081	-0.001
30	A	61	SER	0	-0.004	0.005	2.668	-1.164	0.524	1.277	-1.261	-1.704	-0.009
31	A	62	SER	0	-0.012	-0.018	2.488	-1.248	0.581	0.953	-1.033	-1.749	-0.010
32	A	63	ALA	0	0.026	0.025	3.295	-2.045	-0.930	0.156	-0.519	-0.753	-0.004
33	A	64	THR	0	0.012	-0.002	2.524	-0.908	-0.105	0.319	-0.253	-0.870	0.000
34	A	65	SER	0	-0.005	-0.003	4.521	0.196	0.238	-0.001	-0.017	-0.024	0.000
35	A	66	SER	0	-0.009	-0.003	6.961	0.158	0.158	0.000	0.000	0.000	0.000
36	A	67	GLN	0	-0.044	-0.030	7.690	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	68	VAL	0	-0.024	-0.003	4.660	-0.220	-0.156	-0.001	-0.004	-0.058	0.000
38	A	69	ASP	-1	-0.816	-0.898	8.005	-0.668	-0.668	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.048	-0.024	9.487	-0.165	-0.165	0.000	0.000	0.000	0.000
40	A	71	SER	0	0.006	-0.005	12.092	0.089	0.089	0.000	0.000	0.000	0.000
41	A	72	TYR	0	0.033	0.023	13.844	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	73	SER	0	-0.007	0.002	17.397	0.013	0.013	0.000	0.000	0.000	0.000
43	A	74	VAL	0	0.057	0.036	20.147	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	75	ALA	0	-0.091	-0.047	20.663	0.000	0.000	0.000	0.000	0.000	0.000
45	A	76	GLU	-1	-0.848	-0.939	22.294	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	77	PRO	0	0.051	0.022	25.112	0.004	0.004	0.000	0.000	0.000	0.000
47	A	78	SER	0	0.047	0.028	25.319	0.002	0.002	0.000	0.000	0.000	0.000
48	A	79	VAL	0	-0.036	-0.009	21.593	0.009	0.009	0.000	0.000	0.000	0.000
49	A	80	VAL	0	-0.009	-0.016	24.279	0.008	0.008	0.000	0.000	0.000	0.000
50	A	81	ASP	-1	-0.874	-0.930	26.948	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.988	-1.002	23.303	0.009	0.009	0.000	0.000	0.000	0.000
52	A	83	TYR	0	-0.083	-0.050	23.367	0.014	0.014	0.000	0.000	0.000	0.000
53	A	84	ASN	0	0.032	0.011	26.059	0.009	0.009	0.000	0.000	0.000	0.000
54	A	85	ALA	0	-0.019	0.005	29.080	0.005	0.005	0.000	0.000	0.000	0.000
55	A	86	LYS	1	0.867	0.944	21.504	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	87	TYR	0	-0.057	-0.044	23.185	0.010	0.010	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.000	0.016	29.401	0.000	0.000	0.000	0.000	0.000	0.000
58	A	89	THR	0	-0.064	-0.040	30.027	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	90	ASN	0	-0.050	-0.052	32.485	0.000	0.000	0.000	0.000	0.000	0.000
60	A	91	TYR	0	-0.028	0.001	28.901	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	92	GLU	-1	-0.829	-0.905	32.015	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	93	MET	0	-0.053	-0.028	25.955	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	94	LEU	0	-0.001	0.011	29.088	0.003	0.003	0.000	0.000	0.000	0.000
64	A	95	ASP	-1	-0.860	-0.922	30.286	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	96	VAL	0	-0.024	-0.035	27.265	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	97	SER	0	-0.046	-0.018	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	98	GLN	0	-0.007	-0.004	31.412	0.000	0.000	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.013	-0.004	25.434	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	100	LYS	1	0.884	0.950	27.073	0.175	0.175	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.031	0.022	20.886	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	102	SER	0	0.016	0.013	22.518	0.006	0.006	0.000	0.000	0.000	0.000
72	A	103	SER	0	-0.036	-0.025	19.987	0.013	0.013	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.022	0.013	19.707	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	105	THR	0	0.006	-0.008	16.864	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	106	SER	0	-0.025	-0.025	14.483	0.036	0.036	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.017	0.000	11.972	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	108	ILE	0	0.003	0.022	7.072	0.043	0.043	0.000	0.000	0.000	0.000
78	A	109	SER	0	0.066	0.029	9.856	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	110	SER	0	0.006	0.001	8.942	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	111	GLY	0	-0.006	-0.005	8.273	0.165	0.165	0.000	0.000	0.000	0.000
81	A	112	LYS	1	0.835	0.915	9.539	0.673	0.673	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.010	-0.007	6.660	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	114	TYR	0	-0.023	-0.046	8.188	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.035	-0.018	10.935	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	116	ASP	-1	-0.883	-0.945	12.048	-0.444	-0.444	0.000	0.000	0.000	0.000
86	A	117	ASN	0	-0.035	-0.038	15.582	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	118	ILE	0	-0.067	-0.018	17.358	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	119	GLU	-1	-0.862	-0.916	19.796	-0.165	-0.165	0.000	0.000	0.000	0.000
89	A	120	VAL	0	-0.046	-0.035	21.945	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	121	GLU	-1	-0.915	-0.967	24.543	-0.125	-0.125	0.000	0.000	0.000	0.000
91	A	122	LEU	0	-0.042	-0.018	28.326	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	123	SER	0	0.037	0.010	30.218	0.007	0.007	0.000	0.000	0.000	0.000
93	A	124	GLY	0	0.067	0.034	33.883	0.000	0.000	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.026	-0.014	32.408	0.004	0.004	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.940	-0.965	36.438	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.047	0.012	39.775	0.004	0.004	0.000	0.000	0.000	0.000
97	A	128	LEU	0	-0.074	-0.004	34.219	0.003	0.003	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.896	0.948	38.824	0.036	0.036	0.000	0.000	0.000	0.000
99	A	130	ALA	0	0.034	0.021	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	131	GLY	0	-0.074	-0.050	40.458	0.003	0.003	0.000	0.000	0.000	0.000
101	A	132	ASN	0	-0.010	0.005	37.019	0.006	0.006	0.000	0.000	0.000	0.000
102	A	133	SER	0	-0.008	-0.008	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	134	TYR	0	0.031	-0.007	31.810	0.002	0.002	0.000	0.000	0.000	0.000
104	A	135	VAL	0	-0.043	-0.024	25.589	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	136	LEU	0	0.050	0.032	24.078	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	PRO	0	-0.021	0.002	22.102	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	138	MET	0	0.040	0.021	18.986	0.000	0.000	0.000	0.000	0.000	0.000
108	A	139	ARG	1	0.914	0.957	15.714	0.198	0.198	0.000	0.000	0.000	0.000
109	A	140	VAL	0	-0.017	0.001	11.389	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	141	HIS	0	-0.057	-0.046	12.880	0.002	0.002	0.000	0.000	0.000	0.000
111	A	142	SER	0	-0.009	-0.036	8.708	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	143	SER	0	0.020	0.025	10.893	0.061	0.061	0.000	0.000	0.000	0.000
113	A	144	SER	0	-0.019	0.007	7.469	0.110	0.110	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.003	-0.002	3.063	-0.784	-0.204	0.037	-0.130	-0.486	0.000
115	A	146	SER	0	-0.021	-0.006	5.092	0.681	0.681	0.000	0.000	0.000	0.000
116	A	147	THR	0	0.035	0.025	6.367	-0.557	-0.557	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.024	-0.008	7.254	0.275	0.275	0.000	0.000	0.000	0.000
118	A	149	SER	0	0.023	0.011	9.098	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	150	GLY	0	0.016	0.008	12.675	0.073	0.073	0.000	0.000	0.000	0.000
120	A	151	THR	0	-0.051	-0.031	10.696	0.002	0.002	0.000	0.000	0.000	0.000
121	A	152	ASN	0	0.020	-0.006	11.702	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	153	ILE	0	-0.006	-0.002	13.350	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	154	ALA	0	0.009	0.028	16.687	0.023	0.023	0.000	0.000	0.000	0.000
124	A	155	TYR	0	-0.026	-0.027	18.176	0.004	0.004	0.000	0.000	0.000	0.000
125	A	156	PHE	0	0.031	0.017	19.333	0.001	0.001	0.000	0.000	0.000	0.000
126	A	157	PHE	0	0.021	-0.001	24.362	0.003	0.003	0.000	0.000	0.000	0.000
127	A	158	PHE	0	0.032	0.003	26.768	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	159	SER	0	-0.002	0.009	31.078	0.007	0.007	0.000	0.000	0.000	0.000
129	A	160	LYS	1	0.873	0.923	34.349	0.053	0.053	0.000	0.000	0.000	0.000
130	A	161	PRO	0	0.012	0.022	37.647	0.004	0.004	0.000	0.000	0.000	0.000
131	A	162	LEU	0	0.020	0.018	40.552	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	163	LYS	1	0.794	0.881	43.819	0.041	0.041	0.000	0.000	0.000	0.000
133	A	164	ILE	0	0.041	0.027	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	165	THR	0	0.022	-0.004	49.736	0.001	0.001	0.000	0.000	0.000	0.000
135	A	166	LYS	1	0.954	0.988	52.484	0.028	0.028	0.000	0.000	0.000	0.000
136	A	167	ALA	0	0.009	0.015	55.608	0.000	0.000	0.000	0.000	0.000	0.000
137	A	168	GLY	0	0.041	0.030	58.342	0.000	0.000	0.000	0.000	0.000	0.000
138	A	169	ASN	0	-0.033	-0.023	61.818	0.001	0.001	0.000	0.000	0.000	0.000
139	A	170	PHE	0	-0.020	-0.005	63.639	0.000	0.000	0.000	0.000	0.000	0.000
140	A	171	SER	0	-0.024	-0.022	67.771	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	ASN	0	0.024	0.004	71.037	0.000	0.000	0.000	0.000	0.000	0.000
142	A	173	HIS	0	0.038	0.027	69.383	0.000	0.000	0.000	0.000	0.000	0.000
143	A	174	TYR	0	0.026	0.017	70.579	0.000	0.000	0.000	0.000	0.000	0.000
144	A	175	ILE	0	0.016	0.018	64.951	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	176	SER	0	-0.039	-0.004	69.164	0.001	0.001	0.000	0.000	0.000	0.000
146	A	177	VAL	0	0.021	-0.003	66.118	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	178	LYS	1	0.900	0.960	69.190	0.008	0.008	0.000	0.000	0.000	0.000
148	A	179	PHE	0	0.032	0.012	63.494	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	180	PRO	0	0.027	0.010	65.164	0.000	0.000	0.000	0.000	0.000	0.000
150	A	181	VAL	0	0.023	0.015	68.473	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	GLY	0	0.004	0.004	70.286	0.000	0.000	0.000	0.000	0.000	0.000
152	A	183	THR	0	-0.045	-0.033	66.103	0.000	0.000	0.000	0.000	0.000	0.000
153	A	184	PHE	0	-0.007	0.001	67.581	0.000	0.000	0.000	0.000	0.000	0.000
154	A	185	PHE	0	-0.038	-0.004	62.652	0.000	0.000	0.000	0.000	0.000	0.000
155	A	186	SER	0	0.059	0.039	64.171	0.000	0.000	0.000	0.000	0.000	0.000
156	A	187	SER	0	0.022	0.000	60.113	0.001	0.001	0.000	0.000	0.000	0.000
157	A	188	PHE	0	-0.061	-0.030	60.658	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.004	-0.025	56.427	0.001	0.001	0.000	0.000	0.000	0.000
159	A	190	TYR	0	-0.053	-0.031	59.657	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.774	-0.879	54.105	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	192	ALA	0	0.045	0.024	57.836	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	LEU	0	-0.009	0.019	52.623	0.001	0.001	0.000	0.000	0.000	0.000
163	A	194	ILE	0	-0.013	-0.020	57.040	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	195	ASN	0	0.032	0.005	58.392	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.006	0.020	61.169	0.000	0.000	0.000	0.000	0.000	0.000
166	A	197	ASP	-1	-0.799	-0.922	64.801	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	198	TYR	0	-0.082	-0.062	66.886	0.000	0.000	0.000	0.000	0.000	0.000
168	A	199	PHE	0	0.002	0.008	65.695	0.000	0.000	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.024	-0.015	71.308	0.000	0.000	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.879	-0.949	73.905	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	202	ASN	0	-0.065	-0.057	73.717	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	ASN	0	-0.060	-0.021	69.884	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	204	THR	0	0.028	-0.005	69.835	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	ILE	0	-0.016	-0.004	63.478	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	206	MET	0	-0.019	-0.016	61.358	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	207	GLY	0	0.036	0.018	66.914	0.001	0.001	0.000	0.000	0.000	0.000
177	A	208	THR	0	-0.007	-0.008	68.775	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	209	GLU	-1	-0.784	-0.893	72.120	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	210	GLY	0	-0.025	-0.004	74.864	0.000	0.000	0.000	0.000	0.000	0.000
180	A	211	VAL	0	-0.041	-0.014	72.497	0.001	0.001	0.000	0.000	0.000	0.000
181	A	212	MET	0	0.015	0.005	67.672	0.001	0.001	0.000	0.000	0.000	0.000
182	A	213	ILE	0	-0.047	0.012	69.190	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	214	LEU	0	0.008	0.016	62.699	0.001	0.001	0.000	0.000	0.000	0.000
184	A	215	ARG	1	0.818	0.875	67.279	0.002	0.002	0.000	0.000	0.000	0.000
185	A	216	ILE	0	-0.019	-0.012	65.304	0.001	0.001	0.000	0.000	0.000	0.000
186	A	217	GLY	0	0.010	0.020	68.886	0.000	0.000	0.000	0.000	0.000	0.000
187	A	218	ASP	-1	-0.828	-0.910	72.154	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	219	ALA	0	-0.014	-0.005	75.573	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	GLY	0	0.030	0.022	77.412	0.000	0.000	0.000	0.000	0.000	0.000
190	A	221	GLY	0	-0.018	-0.006	79.390	0.000	0.000	0.000	0.000	0.000	0.000
191	A	222	GLY	0	-0.046	-0.021	79.938	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	ILE	0	-0.026	-0.005	75.594	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	THR	0	-0.022	-0.043	71.662	0.001	0.001	0.000	0.000	0.000	0.000
194	A	225	PRO	0	0.010	0.008	71.661	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	226	LYS	1	0.984	0.989	71.841	0.004	0.004	0.000	0.000	0.000	0.000
196	A	227	ASP	-1	-0.839	-0.925	67.936	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	228	TYR	0	-0.072	-0.035	67.139	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	LEU	0	0.002	0.007	61.987	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	GLU	-1	-0.771	-0.866	66.412	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	VAL	0	-0.003	0.019	66.648	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	232	ALA	0	0.010	-0.007	68.649	0.001	0.001	0.000	0.000	0.000	0.000
202	A	233	GLY	0	0.032	0.013	71.775	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	GLY	0	0.023	0.024	73.910	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	GLN	0	-0.048	-0.028	71.247	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	ASN	0	-0.060	-0.022	71.310	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	TYR	0	-0.008	-0.013	64.055	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	ARG	1	0.904	0.956	67.735	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	239	VAL	0	-0.018	0.005	62.985	0.001	0.001	0.000	0.000	0.000	0.000
209	A	240	THR	0	-0.012	-0.030	64.550	0.000	0.000	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.896	0.959	59.622	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	242	PRO	0	0.023	0.031	65.001	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	LEU	0	-0.046	-0.013	61.132	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	LEU	0	-0.017	-0.017	60.596	0.000	0.000	0.000	0.000	0.000	0.000
214	A	245	THR	0	0.005	-0.003	63.390	0.000	0.000	0.000	0.000	0.000	0.000
215	A	246	ASN	0	-0.039	-0.023	61.222	0.000	0.000	0.000	0.000	0.000	0.000
216	A	247	ARG	1	0.905	0.956	54.477	0.006	0.006	0.000	0.000	0.000	0.000
217	A	248	TRP	0	-0.024	-0.003	55.095	0.000	0.000	0.000	0.000	0.000	0.000
218	A	249	TYR	0	-0.001	-0.001	56.169	0.001	0.001	0.000	0.000	0.000	0.000
219	A	250	HIS	0	0.002	0.003	53.654	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	VAL	0	-0.022	-0.011	55.739	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	ALA	0	0.034	0.010	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	253	LEU	0	-0.018	0.006	58.699	0.001	0.001	0.000	0.000	0.000	0.000
223	A	254	THR	0	-0.027	-0.016	56.668	0.000	0.000	0.000	0.000	0.000	0.000
224	A	255	TYR	0	-0.032	-0.033	60.157	0.001	0.001	0.000	0.000	0.000	0.000
225	A	256	ASP	-1	-0.808	-0.882	58.160	0.004	0.004	0.000	0.000	0.000	0.000
226	A	257	GLN	0	-0.017	-0.010	60.879	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.010	0.000	60.536	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	THR	0	-0.105	-0.086	58.699	0.001	0.001	0.000	0.000	0.000	0.000
229	A	260	GLY	0	0.055	0.041	62.098	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.932	0.977	57.914	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	262	THR	0	0.035	0.028	61.864	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	GLY	0	-0.045	-0.044	59.932	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	ILE	0	0.034	0.027	60.895	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	265	TYR	0	-0.041	-0.034	55.222	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	VAL	0	0.035	0.011	56.922	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	267	ASN	0	0.020	-0.001	52.597	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	GLY	0	0.027	0.013	51.236	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	GLU	-1	-0.902	-0.933	52.212	0.003	0.003	0.000	0.000	0.000	0.000
239	A	270	LYS	1	0.849	0.944	54.155	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	271	TRP	0	-0.071	-0.069	56.960	0.001	0.001	0.000	0.000	0.000	0.000
241	A	272	ALA	0	0.009	0.003	60.151	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	GLY	0	-0.019	-0.034	61.755	0.000	0.000	0.000	0.000	0.000	0.000
243	A	274	SER	0	-0.035	0.003	63.318	0.000	0.000	0.000	0.000	0.000	0.000
244	A	275	ASP	-1	-0.881	-0.942	64.573	0.007	0.007	0.000	0.000	0.000	0.000
245	A	276	TRP	0	-0.041	-0.038	66.750	0.000	0.000	0.000	0.000	0.000	0.000
246	A	277	GLY	0	0.048	0.017	68.056	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	ILE	0	-0.057	-0.005	69.024	0.000	0.000	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.822	-0.912	68.830	0.003	0.003	0.000	0.000	0.000	0.000
249	A	280	GLY	0	0.004	-0.026	68.043	0.000	0.000	0.000	0.000	0.000	0.000
250	A	281	PHE	0	-0.058	-0.016	66.214	0.000	0.000	0.000	0.000	0.000	0.000
251	A	282	ASP	-1	-0.744	-0.883	69.642	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	283	PRO	0	-0.048	-0.001	67.944	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	ASN	0	-0.047	-0.035	70.621	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	285	SER	0	0.003	-0.004	73.288	0.000	0.000	0.000	0.000	0.000	0.000
255	A	286	ASP	-1	-0.895	-0.959	76.117	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	287	MET	0	-0.098	-0.029	75.880	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	GLY	0	-0.030	-0.006	74.016	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	289	PHE	0	0.033	0.014	65.126	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	TYR	0	-0.025	-0.022	70.444	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	291	ILE	0	0.008	0.006	63.947	0.000	0.000	0.000	0.000	0.000	0.000
261	A	292	GLY	0	0.030	0.011	67.839	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	ARG	1	0.801	0.870	68.943	0.009	0.009	0.000	0.000	0.000	0.000
263	A	294	ILE	0	-0.018	0.013	72.745	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	TYR	0	-0.040	-0.028	75.134	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	GLY	0	0.029	0.011	77.037	0.000	0.000	0.000	0.000	0.000	0.000
266	A	297	PHE	0	-0.013	-0.006	78.821	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	LYS	1	0.954	0.966	80.845	0.004	0.004	0.000	0.000	0.000	0.000
268	A	299	TRP	0	-0.041	-0.015	82.071	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	GLY	0	0.034	0.020	80.534	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.757	-0.860	77.097	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	302	ARG	1	0.825	0.924	74.706	0.004	0.004	0.000	0.000	0.000	0.000
272	A	303	PRO	0	0.007	0.013	72.895	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	PHE	0	0.018	0.014	64.228	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	HIS	0	0.022	0.010	69.329	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	306	GLY	0	0.044	0.017	65.341	0.001	0.001	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.780	0.901	60.807	0.013	0.013	0.000	0.000	0.000	0.000
277	A	308	MET	0	-0.020	-0.003	60.505	0.001	0.001	0.000	0.000	0.000	0.000
278	A	309	SER	0	0.026	0.009	55.314	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	GLU	-1	-0.722	-0.810	52.428	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	311	VAL	0	0.006	0.006	55.693	0.001	0.001	0.000	0.000	0.000	0.000
281	A	312	ARG	1	0.768	0.857	51.139	0.013	0.013	0.000	0.000	0.000	0.000
282	A	313	VAL	0	-0.032	-0.007	58.485	0.001	0.001	0.000	0.000	0.000	0.000
283	A	314	TRP	0	-0.033	-0.034	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	SER	0	-0.007	-0.010	58.639	0.000	0.000	0.000	0.000	0.000	0.000
285	A	316	VAL	0	0.016	0.005	54.589	0.001	0.001	0.000	0.000	0.000	0.000
286	A	317	ALA	0	0.025	0.031	57.355	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	318	ARG	1	0.921	0.979	49.510	0.009	0.009	0.000	0.000	0.000	0.000
288	A	319	THR	0	0.033	0.000	49.102	0.000	0.000	0.000	0.000	0.000	0.000
289	A	320	GLU	-1	-0.788	-0.907	50.651	0.005	0.005	0.000	0.000	0.000	0.000
290	A	321	ASN	0	-0.018	-0.014	45.093	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	322	GLN	0	0.040	0.027	47.127	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	323	LEU	0	0.006	0.013	48.787	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.866	0.926	47.121	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	325	GLN	0	-0.025	-0.019	41.974	0.001	0.001	0.000	0.000	0.000	0.000
295	A	326	ASN	0	-0.007	-0.006	45.452	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	327	MET	0	-0.029	0.001	47.987	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	LEU	0	-0.007	-0.009	46.161	0.000	0.000	0.000	0.000	0.000	0.000
298	A	329	GLY	0	0.006	-0.001	48.419	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	330	VAL	0	-0.060	-0.020	48.065	0.001	0.001	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.819	-0.898	47.177	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	332	PRO	0	0.018	0.002	49.090	0.002	0.002	0.000	0.000	0.000	0.000
302	A	333	ALA	0	-0.004	-0.002	50.290	0.001	0.001	0.000	0.000	0.000	0.000
303	A	334	SER	0	-0.093	-0.056	50.415	0.001	0.001	0.000	0.000	0.000	0.000
304	A	335	GLU	-1	-0.867	-0.938	51.678	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	336	GLY	0	-0.010	-0.008	53.534	0.001	0.001	0.000	0.000	0.000	0.000
306	A	337	LEU	0	-0.067	-0.013	53.581	0.001	0.001	0.000	0.000	0.000	0.000
307	A	338	ALA	0	-0.037	-0.027	56.609	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	339	LEU	0	-0.028	-0.020	59.478	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	TYR	0	-0.058	-0.067	52.048	0.000	0.000	0.000	0.000	0.000	0.000
310	A	341	TYR	0	-0.011	-0.003	58.128	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	LYS	1	0.874	0.919	50.981	0.024	0.024	0.000	0.000	0.000	0.000
312	A	343	LEU	0	-0.074	-0.054	56.142	0.001	0.001	0.000	0.000	0.000	0.000
313	A	344	ASP	-1	-0.770	-0.866	52.889	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	345	GLY	0	-0.070	-0.044	55.745	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	346	SER	0	-0.051	-0.041	54.122	0.000	0.000	0.000	0.000	0.000	0.000
316	A	347	GLU	-1	-0.780	-0.868	56.236	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	348	THR	0	-0.017	-0.012	59.349	0.000	0.000	0.000	0.000	0.000	0.000
318	A	349	GLN	0	-0.018	-0.028	62.069	0.002	0.002	0.000	0.000	0.000	0.000
319	A	350	GLU	-1	-0.847	-0.921	65.412	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	351	GLY	0	-0.023	-0.016	68.415	0.001	0.001	0.000	0.000	0.000	0.000
321	A	352	GLY	0	-0.031	-0.003	71.306	0.001	0.001	0.000	0.000	0.000	0.000
322	A	353	VAL	0	-0.033	-0.016	67.051	0.001	0.001	0.000	0.000	0.000	0.000
323	A	354	ILE	0	0.001	0.000	62.667	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	355	LYS	1	0.884	0.932	62.477	0.019	0.019	0.000	0.000	0.000	0.000
325	A	356	ASP	-1	-0.735	-0.861	59.843	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	357	ALA	0	0.023	0.005	55.101	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	THR	0	-0.077	-0.058	56.108	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	359	GLY	0	-0.018	0.007	57.397	0.000	0.000	0.000	0.000	0.000	0.000
329	A	360	ARG	1	0.886	0.947	59.000	0.013	0.013	0.000	0.000	0.000	0.000
330	A	361	ILE	0	-0.025	-0.010	62.293	0.001	0.001	0.000	0.000	0.000	0.000
331	A	362	ASN	0	-0.026	-0.005	64.180	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.045	0.032	66.370	0.001	0.001	0.000	0.000	0.000	0.000
333	A	364	THR	0	-0.009	0.005	68.056	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	365	THR	0	-0.007	-0.026	67.850	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	ASN	0	-0.016	-0.010	70.959	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	GLY	0	0.007	0.014	68.808	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	ILE	0	-0.007	0.002	63.777	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	THR	0	-0.016	-0.007	64.692	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	370	ILE	0	-0.005	-0.006	58.551	0.001	0.001	0.000	0.000	0.000	0.000
340	A	371	LYS	1	0.900	0.946	60.915	0.015	0.015	0.000	0.000	0.000	0.000
341	A	372	THR	0	-0.003	-0.011	55.587	0.000	0.000	0.000	0.000	0.000	0.000
342	A	373	LEU	0	-0.060	-0.028	54.412	0.001	0.001	0.000	0.000	0.000	0.000
343	A	374	ASP	-1	-0.902	-0.945	55.393	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	375	ALA	0	-0.025	-0.015	51.583	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	376	PRO	0	-0.015	-0.016	47.827	0.001	0.001	0.000	0.000	0.000	0.000
346	A	377	ILE	0	-0.035	-0.005	50.723	0.001	0.001	0.000	0.000	0.000	0.000
347	A	378	ALA	0	0.016	0.013	49.979	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	379	ILE	0	0.013	0.003	50.130	0.001	0.001	0.000	0.000	0.000	0.000
349	A	380	ASN	0	-0.017	0.005	49.303	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:PRO)