FMO DATABASE

FMODB ID: 37Q2L

Calculation Name: 4DVJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DVJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2JZD9

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5156407.434433
FMO2-HF: Nuclear repulsion	5028964.77547
FMO2-HF: Total energy	-127442.658963
FMO2-MP2: Total energy	-127820.98204

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:19:TYR)

Summations of interaction energy for fragment #1(A:19:TYR)

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.
-8.845	-4.798	0.555	-1.693	-2.91	-0.009

Interaction energy analysis for fragmet #1(A:19:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	21	GLN	0	-0.005	0.003	2.895	-8.196	-4.294	0.551	-1.694	-2.759	-0.009
4	A	22	SER	0	-0.084	-0.075	3.894	1.084	1.229	0.004	0.001	-0.151	0.000
5	A	23	MET	0	0.007	0.021	6.562	0.008	0.008	0.000	0.000	0.000	0.000
6	A	24	LYS	1	0.941	0.973	9.950	1.081	1.081	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.013	-0.003	13.183	0.025	0.025	0.000	0.000	0.000	0.000
8	A	26	VAL	0	-0.007	0.006	15.955	0.030	0.030	0.000	0.000	0.000	0.000
9	A	27	GLY	0	-0.013	-0.013	19.231	0.005	0.005	0.000	0.000	0.000	0.000
10	A	28	TYR	0	-0.030	-0.023	20.492	0.009	0.009	0.000	0.000	0.000	0.000
11	A	29	ASN	0	0.072	0.026	21.025	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	30	LYS	1	0.949	0.978	23.269	0.130	0.130	0.000	0.000	0.000	0.000
13	A	31	PRO	0	-0.028	0.007	27.043	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	32	ALA	0	0.047	0.023	29.462	0.014	0.014	0.000	0.000	0.000	0.000
15	A	33	PRO	0	-0.013	-0.012	31.507	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	34	ILE	0	0.014	0.004	29.516	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.008	-0.017	31.329	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.875	-0.910	29.951	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.924	-0.953	27.383	-0.191	-0.191	0.000	0.000	0.000	0.000
20	A	38	ALA	0	-0.031	-0.031	25.112	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.108	-0.053	25.447	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.005	-0.016	23.781	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.009	-0.004	20.094	0.012	0.012	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.849	-0.933	17.443	-0.528	-0.528	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.025	-0.005	14.821	0.028	0.028	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.873	-0.899	7.673	-2.174	-2.174	0.000	0.000	0.000	0.000
27	A	45	LEU	0	-0.034	-0.014	10.603	0.130	0.130	0.000	0.000	0.000	0.000
28	A	46	PRO	0	0.042	0.000	7.479	-0.402	-0.402	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.873	0.947	7.576	2.201	2.201	0.000	0.000	0.000	0.000
30	A	48	PRO	0	-0.006	0.000	9.369	0.022	0.022	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.000	-0.011	11.569	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	50	PRO	0	-0.018	0.005	13.300	0.062	0.062	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.024	0.004	16.945	0.035	0.035	0.000	0.000	0.000	0.000
34	A	52	GLY	0	0.036	0.012	19.487	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	53	HIS	0	-0.012	-0.027	23.047	0.004	0.004	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.768	-0.832	20.210	-0.318	-0.318	0.000	0.000	0.000	0.000
37	A	55	ILE	0	-0.021	-0.018	19.887	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.014	-0.018	12.775	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.043	-0.025	17.285	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	58	GLU	-1	-0.914	-0.966	14.966	-0.844	-0.844	0.000	0.000	0.000	0.000
41	A	59	VAL	0	-0.042	-0.031	16.830	0.093	0.093	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.933	0.963	18.882	0.508	0.508	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.012	-0.009	21.488	0.012	0.012	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.050	0.030	22.342	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.053	-0.048	25.321	0.019	0.019	0.000	0.000	0.000	0.000
46	A	64	VAL	0	0.014	0.026	28.152	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.077	-0.068	30.156	0.032	0.032	0.000	0.000	0.000	0.000
48	A	66	PRO	0	0.062	-0.004	32.699	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	67	VAL	0	-0.001	0.017	30.833	0.004	0.004	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.791	-0.895	27.823	-0.268	-0.268	0.000	0.000	0.000	0.000
51	A	69	TYR	0	0.049	0.024	29.991	0.002	0.002	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.822	0.908	32.284	0.144	0.144	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.008	0.010	27.908	0.009	0.009	0.000	0.000	0.000	0.000
54	A	72	ARG	1	0.755	0.874	27.292	0.204	0.204	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.867	0.936	29.365	0.146	0.146	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.030	-0.013	31.953	0.009	0.009	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.014	0.004	28.289	0.012	0.012	0.000	0.000	0.000	0.000
58	A	76	PRO	0	-0.004	-0.015	26.618	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.065	-0.054	21.803	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.831	-0.855	23.736	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.079	0.023	20.556	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	80	THR	0	-0.052	-0.043	16.878	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.894	-0.943	15.922	-0.200	-0.200	0.000	0.000	0.000	0.000
64	A	82	TRP	0	-0.021	-0.005	15.571	0.002	0.002	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.813	0.906	18.936	0.222	0.222	0.000	0.000	0.000	0.000
66	A	84	VAL	0	0.013	0.012	17.139	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	85	ILE	0	-0.016	0.001	20.546	0.025	0.025	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.072	0.047	22.636	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	87	TYR	0	0.010	-0.006	24.714	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.701	-0.823	26.133	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.033	-0.003	22.932	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.011	0.006	24.518	0.031	0.031	0.000	0.000	0.000	0.000
73	A	91	GLY	0	-0.017	-0.019	21.436	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.000	0.011	18.913	0.053	0.053	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.001	0.024	18.787	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.015	0.006	13.545	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	95	ALA	0	0.004	-0.012	14.051	0.005	0.005	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.009	-0.007	16.151	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	97	GLY	0	-0.004	0.019	18.366	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	98	PRO	0	-0.051	-0.042	19.587	0.007	0.007	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.870	-0.938	22.066	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.116	-0.031	22.442	0.004	0.004	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.054	-0.035	25.120	0.012	0.012	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.084	-0.036	27.588	0.004	0.004	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.046	-0.027	24.202	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	104	ARG	1	0.916	0.962	22.419	0.220	0.220	0.000	0.000	0.000	0.000
87	A	105	PRO	0	0.027	-0.005	17.730	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	106	GLY	0	-0.024	-0.009	19.685	0.033	0.033	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.867	-0.927	21.178	-0.247	-0.247	0.000	0.000	0.000	0.000
90	A	108	GLU	-1	-0.895	-0.947	22.879	-0.333	-0.333	0.000	0.000	0.000	0.000
91	A	109	VAL	0	-0.028	-0.014	23.121	0.030	0.030	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.062	-0.041	25.746	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.026	-0.013	21.442	0.017	0.017	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.046	0.022	27.304	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.003	0.009	25.798	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	114	SER	0	-0.016	-0.026	25.968	0.027	0.027	0.000	0.000	0.000	0.000
97	A	115	ILE	0	0.027	0.020	26.257	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	116	ILE	0	-0.008	0.000	26.960	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	117	ARG	1	0.756	0.836	20.824	0.305	0.305	0.000	0.000	0.000	0.000
100	A	118	PRO	0	0.018	0.015	18.399	0.003	0.003	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.027	0.003	20.803	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.075	-0.047	20.043	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	121	ASN	0	0.012	0.011	20.358	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.030	-0.009	15.200	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.840	-0.901	11.725	-1.432	-1.432	0.000	0.000	0.000	0.000
106	A	124	PHE	0	0.021	-0.009	10.985	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.007	0.026	14.638	0.002	0.002	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.016	0.004	16.174	0.005	0.005	0.000	0.000	0.000	0.000
109	A	127	VAL	0	-0.016	-0.001	18.877	0.037	0.037	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.722	-0.831	22.581	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.730	-0.890	25.153	-0.187	-0.187	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.790	0.858	26.273	0.166	0.166	0.000	0.000	0.000	0.000
113	A	131	ILE	0	-0.044	-0.008	27.073	0.012	0.012	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.014	-0.010	25.036	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.022	0.017	28.389	0.019	0.019	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.944	0.959	28.524	0.159	0.159	0.000	0.000	0.000	0.000
117	A	135	LYS	1	0.826	0.930	27.082	0.284	0.284	0.000	0.000	0.000	0.000
118	A	136	PRO	0	-0.027	-0.002	29.676	0.004	0.004	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.907	0.935	31.728	0.181	0.181	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.074	-0.061	32.816	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	139	LEU	0	-0.017	0.022	32.526	0.004	0.004	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.760	-0.851	29.831	-0.268	-0.268	0.000	0.000	0.000	0.000
123	A	141	TRP	0	0.037	-0.019	23.763	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.041	0.010	27.391	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	143	GLU	-1	-0.872	-0.945	29.091	-0.196	-0.196	0.000	0.000	0.000	0.000
126	A	144	ALA	0	0.025	0.020	29.196	0.014	0.014	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.027	0.008	26.942	0.006	0.006	0.000	0.000	0.000	0.000
128	A	146	ALA	0	-0.030	-0.026	28.912	0.003	0.003	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.024	-0.005	32.208	0.013	0.013	0.000	0.000	0.000	0.000
130	A	148	PRO	0	0.015	0.051	29.062	0.017	0.017	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.036	0.005	31.313	0.017	0.017	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.018	-0.007	32.912	0.015	0.015	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.018	-0.018	35.497	0.016	0.016	0.000	0.000	0.000	0.000
134	A	152	ILE	0	0.002	0.006	32.231	0.011	0.011	0.000	0.000	0.000	0.000
135	A	153	THR	0	-0.046	-0.035	36.332	0.012	0.012	0.000	0.000	0.000	0.000
136	A	154	ALA	0	0.000	0.009	38.562	0.009	0.009	0.000	0.000	0.000	0.000
137	A	155	TRP	0	0.043	0.019	39.630	0.006	0.006	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.733	-0.835	37.436	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.005	0.007	41.521	0.008	0.008	0.000	0.000	0.000	0.000
140	A	158	PHE	0	-0.051	-0.037	44.044	0.007	0.007	0.000	0.000	0.000	0.000
141	A	159	PHE	0	-0.015	-0.028	43.819	0.006	0.006	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.818	-0.900	42.120	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	161	ARG	1	0.774	0.881	40.032	0.110	0.110	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.018	-0.004	46.582	0.005	0.005	0.000	0.000	0.000	0.000
145	A	163	ASP	-1	-0.871	-0.915	48.586	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	164	VAL	0	-0.005	-0.024	49.485	0.004	0.004	0.000	0.000	0.000	0.000
147	A	165	ASN	0	-0.019	-0.005	49.925	0.002	0.002	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.941	0.988	53.250	0.063	0.063	0.000	0.000	0.000	0.000
149	A	167	PRO	0	-0.014	-0.007	55.644	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	VAL	0	0.007	0.016	57.500	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	PRO	0	-0.015	-0.021	60.037	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	GLY	0	-0.004	-0.007	63.893	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.005	0.011	60.810	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.013	0.011	61.003	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	PRO	0	-0.004	-0.002	58.791	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.015	0.004	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.008	-0.007	49.554	0.000	0.000	0.000	0.000	0.000	0.000
158	A	176	LEU	0	-0.016	0.010	52.992	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	ILE	0	-0.021	-0.014	46.863	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.047	0.024	49.179	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.035	0.020	46.451	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.025	0.000	45.296	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.009	-0.006	44.786	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	182	GLY	0	0.064	0.038	41.750	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.032	0.011	37.853	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	184	VAL	0	0.051	0.015	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.010	0.017	40.080	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.023	-0.016	40.498	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.053	0.020	38.335	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.020	0.009	41.264	0.005	0.005	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.024	-0.018	43.681	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	GLN	0	0.003	0.018	41.200	0.006	0.006	0.000	0.000	0.000	0.000
173	A	191	ILE	0	0.018	0.004	40.026	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	ALA	0	-0.002	-0.003	44.638	0.004	0.004	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.901	0.979	48.109	0.090	0.090	0.000	0.000	0.000	0.000
176	A	194	GLN	0	-0.005	0.007	45.581	0.006	0.006	0.000	0.000	0.000	0.000
177	A	195	ARG	1	0.853	0.919	44.501	0.103	0.103	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.018	0.003	48.146	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.922	-0.959	51.489	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.058	-0.020	51.910	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.022	-0.025	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.008	-0.018	50.054	0.000	0.000	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.006	0.008	53.397	0.000	0.000	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.015	0.007	49.762	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	THR	0	0.001	-0.026	50.691	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.035	-0.041	49.712	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.009	0.002	50.551	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.871	0.950	45.931	0.111	0.111	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.104	0.048	52.080	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.737	-0.862	47.985	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.092	-0.048	46.329	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	GLN	0	0.002	-0.016	48.827	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.908	-0.943	51.459	-0.089	-0.089	0.000	0.000	0.000	0.000
194	A	212	TRP	0	0.021	0.012	41.131	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.050	0.026	47.128	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.926	0.973	48.768	0.081	0.081	0.000	0.000	0.000	0.000
197	A	215	SER	0	-0.070	-0.045	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.074	-0.035	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.013	-0.003	47.275	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.008	0.009	50.078	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	HIS	0	0.016	0.021	52.040	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	HIS	0	0.001	-0.002	55.296	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.008	-0.008	52.559	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	222	ILE	0	-0.011	0.004	54.771	0.002	0.002	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.755	-0.876	54.516	-0.081	-0.081	0.000	0.000	0.000	0.000
206	A	224	HIS	0	0.056	0.063	49.061	0.003	0.003	0.000	0.000	0.000	0.000
207	A	225	SER	0	-0.173	-0.105	54.311	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.961	0.980	55.586	0.067	0.067	0.000	0.000	0.000	0.000
209	A	227	PRO	0	0.014	0.004	57.878	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.058	0.021	53.866	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	ALA	0	0.017	0.019	58.534	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	ALA	0	-0.016	-0.009	61.387	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.926	-0.968	59.342	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.035	-0.023	58.143	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	233	ALA	0	-0.013	-0.011	60.956	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.009	0.007	63.927	0.001	0.001	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.065	-0.036	58.950	0.000	0.000	0.000	0.000	0.000	0.000
218	A	236	GLY	0	-0.030	-0.006	63.726	0.000	0.000	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.033	-0.022	60.624	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.007	0.011	64.301	0.000	0.000	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.009	0.004	62.303	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	240	PRO	0	0.029	0.003	57.077	0.001	0.001	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.018	0.022	57.194	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	PHE	0	0.020	0.007	52.405	0.000	0.000	0.000	0.000	0.000	0.000
225	A	243	VAL	0	0.011	0.006	51.653	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.019	-0.007	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	245	SER	0	-0.037	-0.049	47.982	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	THR	0	-0.046	-0.053	42.983	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	247	THR	0	0.015	-0.005	43.332	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	248	HIS	0	-0.030	-0.010	45.476	0.004	0.004	0.000	0.000	0.000	0.000
231	A	249	THR	0	0.056	0.003	47.060	0.005	0.005	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.804	-0.927	49.234	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.844	0.941	51.027	0.083	0.083	0.000	0.000	0.000	0.000
234	A	252	HIS	0	-0.022	-0.021	50.964	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	ALA	0	0.058	0.043	53.164	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.032	0.018	54.739	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	GLU	-1	-0.832	-0.921	57.491	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	256	ILE	0	-0.026	-0.018	52.540	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	ALA	0	0.006	0.000	56.905	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ASP	-1	-0.876	-0.926	59.204	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	259	LEU	0	-0.092	-0.045	56.951	0.001	0.001	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.072	-0.015	55.658	0.000	0.000	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.030	0.003	59.588	0.003	0.003	0.000	0.000	0.000	0.000
244	A	262	PRO	0	-0.002	-0.024	60.732	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	263	GLN	0	-0.058	-0.030	60.487	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	GLY	0	0.026	0.031	58.108	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	ARG	1	0.745	0.861	52.935	0.067	0.067	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.037	0.015	50.437	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	267	CYS	0	-0.044	-0.009	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.011	0.010	45.801	0.000	0.000	0.000	0.000	0.000	0.000
251	A	269	ILE	0	-0.014	-0.013	40.489	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.850	-0.878	40.987	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.841	-0.922	39.292	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	272	PRO	0	-0.070	-0.018	42.912	0.001	0.001	0.000	0.000	0.000	0.000
255	A	273	SER	0	0.003	-0.017	45.709	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	ALA	0	-0.059	-0.023	47.108	0.003	0.003	0.000	0.000	0.000	0.000
257	A	275	PHE	0	0.023	0.017	49.599	0.002	0.002	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.827	-0.918	51.458	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.021	-0.005	52.837	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	MET	0	-0.068	-0.036	55.264	0.001	0.001	0.000	0.000	0.000	0.000
261	A	279	LEU	0	0.000	0.010	56.360	0.002	0.002	0.000	0.000	0.000	0.000
262	A	280	PHE	0	0.005	0.002	54.965	0.000	0.000	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.969	0.985	58.881	0.042	0.042	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.940	0.977	61.200	0.043	0.043	0.000	0.000	0.000	0.000
265	A	283	LYS	1	0.805	0.904	61.614	0.054	0.054	0.000	0.000	0.000	0.000
266	A	284	ALA	0	-0.009	-0.003	60.870	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	285	VAL	0	-0.019	0.011	55.734	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	-0.027	-0.038	53.297	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	ILE	0	0.001	-0.018	49.463	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.003	0.032	47.488	0.003	0.003	0.000	0.000	0.000	0.000
271	A	289	HIS	0	0.072	0.027	43.046	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	290	GLH	0	-0.029	-0.060	38.760	0.004	0.004	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.010	0.010	35.880	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	292	MET	0	0.000	0.018	31.064	0.003	0.003	0.000	0.000	0.000	0.000
275	A	293	PHE	0	0.080	0.022	29.537	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	294	THR	0	0.012	0.015	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.831	0.913	35.176	0.120	0.120	0.000	0.000	0.000	0.000
278	A	296	PRO	0	0.024	0.010	29.711	0.006	0.006	0.000	0.000	0.000	0.000
279	A	297	MET	0	-0.094	-0.034	30.803	0.001	0.001	0.000	0.000	0.000	0.000
280	A	298	PHE	0	-0.030	-0.030	32.077	0.007	0.007	0.000	0.000	0.000	0.000
281	A	299	GLY	0	0.009	0.028	32.920	0.007	0.007	0.000	0.000	0.000	0.000
282	A	300	THR	0	-0.062	-0.053	33.543	0.007	0.007	0.000	0.000	0.000	0.000
283	A	301	PRO	0	0.017	-0.007	36.133	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.807	-0.893	37.875	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	303	MET	0	-0.017	0.016	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	304	SER	0	-0.022	-0.008	33.261	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	305	GLU	-1	-0.854	-0.936	34.273	-0.117	-0.117	0.000	0.000	0.000	0.000
288	A	306	GLN	0	-0.070	-0.051	32.687	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	307	GLY	0	0.068	0.040	31.964	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	308	ARG	1	0.830	0.898	32.635	0.117	0.117	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.032	0.034	35.930	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.005	0.012	30.605	0.001	0.001	0.000	0.000	0.000	0.000
293	A	311	ASN	0	-0.005	-0.005	32.490	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.941	-0.956	34.976	-0.124	-0.124	0.000	0.000	0.000	0.000
295	A	313	VAL	0	-0.020	-0.028	36.159	0.003	0.003	0.000	0.000	0.000	0.000
296	A	314	SER	0	-0.033	-0.023	32.911	0.005	0.005	0.000	0.000	0.000	0.000
297	A	315	ARG	1	0.971	0.984	35.621	0.122	0.122	0.000	0.000	0.000	0.000
298	A	316	LEU	0	-0.036	-0.019	38.351	0.007	0.007	0.000	0.000	0.000	0.000
299	A	317	VAL	0	-0.014	-0.006	36.165	0.004	0.004	0.000	0.000	0.000	0.000
300	A	318	ASP	-1	-0.768	-0.846	35.406	-0.177	-0.177	0.000	0.000	0.000	0.000
301	A	319	GLU	-1	-1.014	-1.016	38.632	-0.110	-0.110	0.000	0.000	0.000	0.000
302	A	320	GLY	0	-0.005	0.007	41.472	0.006	0.006	0.000	0.000	0.000	0.000
303	A	321	ARG	1	0.823	0.903	43.085	0.106	0.106	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.066	-0.019	39.952	0.004	0.004	0.000	0.000	0.000	0.000
305	A	323	ARG	1	0.920	0.944	40.246	0.117	0.117	0.000	0.000	0.000	0.000
306	A	324	THR	0	0.023	-0.008	34.606	0.002	0.002	0.000	0.000	0.000	0.000
307	A	325	THR	0	0.003	-0.005	36.984	0.004	0.004	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.013	0.010	32.326	0.001	0.001	0.000	0.000	0.000	0.000
309	A	327	THR	0	-0.133	-0.085	35.662	0.008	0.008	0.000	0.000	0.000	0.000
310	A	328	ASN	0	-0.018	0.002	34.528	0.006	0.006	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.825	0.880	29.638	0.248	0.248	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.022	-0.011	28.590	0.008	0.008	0.000	0.000	0.000	0.000
313	A	331	SER	0	0.017	0.035	25.070	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	332	PRO	0	-0.045	-0.018	20.960	0.024	0.024	0.000	0.000	0.000	0.000
315	A	333	ILE	0	0.015	-0.018	20.301	0.041	0.041	0.000	0.000	0.000	0.000
316	A	334	ASN	0	0.016	0.016	20.043	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	335	ALA	0	0.051	0.012	21.508	0.036	0.036	0.000	0.000	0.000	0.000
318	A	336	ALA	0	-0.043	-0.014	23.225	0.037	0.037	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.009	-0.032	25.299	0.052	0.052	0.000	0.000	0.000	0.000
320	A	338	LEU	0	0.015	0.017	22.790	0.025	0.025	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.954	0.987	26.631	0.269	0.269	0.000	0.000	0.000	0.000
322	A	340	GLN	0	0.017	0.014	28.922	0.031	0.031	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.004	-0.001	29.345	0.016	0.016	0.000	0.000	0.000	0.000
324	A	342	HIS	0	0.030	0.013	27.505	0.028	0.028	0.000	0.000	0.000	0.000
325	A	343	ALA	0	0.001	0.012	31.743	0.015	0.015	0.000	0.000	0.000	0.000
326	A	344	LEU	0	-0.013	-0.006	34.527	0.013	0.013	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.033	-0.012	33.593	0.012	0.012	0.000	0.000	0.000	0.000
328	A	346	GLU	-1	-0.831	-0.934	34.045	-0.156	-0.156	0.000	0.000	0.000	0.000
329	A	347	SER	0	-0.079	-0.029	37.422	0.012	0.012	0.000	0.000	0.000	0.000
330	A	348	GLY	0	0.008	0.008	39.837	0.008	0.008	0.000	0.000	0.000	0.000
331	A	349	THR	0	-0.073	-0.035	41.383	0.004	0.004	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.019	0.000	38.586	0.003	0.003	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.937	0.972	40.540	0.142	0.142	0.000	0.000	0.000	0.000
334	A	352	GLY	0	-0.028	-0.005	39.355	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	353	LYS	1	0.808	0.932	32.667	0.213	0.213	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.018	0.013	31.137	0.001	0.001	0.000	0.000	0.000	0.000
337	A	355	VAL	0	-0.017	-0.008	28.042	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	356	ILE	0	-0.042	-0.005	24.499	0.010	0.010	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.844	-0.925	24.012	-0.339	-0.339	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.020	0.005	20.875	0.009	0.009	0.000	0.000	0.000	0.000
341	A	359	PHE	0	0.054	0.036	16.263	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.012	-0.006	17.870	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.017	0.002	18.554	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:TYR)