FMO DATABASE

FMODB ID: 9MG52

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	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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5163577.172804
FMO2-HF: Nuclear repulsion	5036131.291504
FMO2-HF: Total energy	-127445.8813
FMO2-MP2: Total energy	-127823.837152

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.
-18.988	-13.574	5.884	-3.646	-7.652	-0.025

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 : -0.005 / q_NPA : -0.002

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	-0.004	-0.001	2.158	-17.921	-12.237	5.854	-4.319	-7.220	-0.025
4	A	22	SER	0	-0.036	-0.032	3.350	1.536	1.266	0.030	0.673	-0.432	0.000
5	A	23	MET	0	-0.022	0.014	5.612	-0.219	-0.219	0.000	0.000	0.000	0.000
6	A	24	LYS	1	0.886	0.939	8.896	1.076	1.076	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.028	-0.015	12.235	0.018	0.018	0.000	0.000	0.000	0.000
8	A	26	VAL	0	-0.012	0.002	15.280	0.044	0.044	0.000	0.000	0.000	0.000
9	A	27	GLY	0	0.014	0.001	18.846	0.007	0.007	0.000	0.000	0.000	0.000
10	A	28	TYR	0	-0.054	-0.040	20.460	0.014	0.014	0.000	0.000	0.000	0.000
11	A	29	ASN	0	0.079	0.035	20.967	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	30	LYS	1	0.954	0.978	22.992	0.193	0.193	0.000	0.000	0.000	0.000
13	A	31	PRO	0	-0.026	-0.001	26.735	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	32	ALA	0	0.001	0.006	29.314	0.017	0.017	0.000	0.000	0.000	0.000
15	A	33	PRO	0	0.016	0.004	31.174	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	34	ILE	0	0.008	0.001	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.021	-0.017	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.870	-0.919	30.065	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.891	-0.953	26.614	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	38	ALA	0	0.001	-0.016	24.441	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.051	-0.028	24.795	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	40	LEU	0	-0.010	-0.018	23.495	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.023	0.001	19.854	0.026	0.026	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.807	-0.901	17.085	-0.632	-0.632	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.032	-0.005	14.550	0.040	0.040	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.881	-0.922	7.063	-2.391	-2.391	0.000	0.000	0.000	0.000
27	A	45	LEU	0	-0.014	-0.005	10.093	0.170	0.170	0.000	0.000	0.000	0.000
28	A	46	PRO	0	0.021	-0.008	7.185	-0.450	-0.450	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.820	0.932	7.138	2.113	2.113	0.000	0.000	0.000	0.000
30	A	48	PRO	0	-0.023	-0.016	8.857	0.051	0.051	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.020	0.000	11.107	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	50	PRO	0	-0.021	0.000	12.823	0.039	0.039	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.016	-0.004	16.538	0.022	0.022	0.000	0.000	0.000	0.000
34	A	52	GLY	0	0.058	0.025	19.289	0.004	0.004	0.000	0.000	0.000	0.000
35	A	53	HIS	0	0.035	-0.005	22.587	0.008	0.008	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.792	-0.850	19.375	-0.484	-0.484	0.000	0.000	0.000	0.000
37	A	55	ILE	0	-0.018	-0.019	19.356	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.015	-0.012	11.845	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.034	-0.019	16.523	0.020	0.020	0.000	0.000	0.000	0.000
40	A	58	GLU	-1	-0.786	-0.892	14.081	-0.824	-0.824	0.000	0.000	0.000	0.000
41	A	59	VAL	0	-0.022	-0.006	15.915	0.106	0.106	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.791	0.889	17.376	0.583	0.583	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.014	-0.014	20.628	0.019	0.019	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.035	0.021	21.624	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.043	-0.034	24.564	0.027	0.027	0.000	0.000	0.000	0.000
46	A	64	VAL	0	0.010	0.022	27.633	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.034	-0.030	29.511	0.035	0.035	0.000	0.000	0.000	0.000
48	A	66	PRO	0	0.045	-0.001	32.084	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	67	VAL	0	-0.009	0.010	30.221	0.005	0.005	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.784	-0.895	27.236	-0.325	-0.325	0.000	0.000	0.000	0.000
51	A	69	TYR	0	0.058	0.020	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.778	0.871	31.966	0.188	0.188	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.024	0.011	27.451	0.007	0.007	0.000	0.000	0.000	0.000
54	A	72	ARG	1	0.767	0.872	27.001	0.242	0.242	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.818	0.890	29.155	0.182	0.182	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.030	-0.011	31.895	0.007	0.007	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.015	0.002	27.759	0.010	0.010	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.041	0.019	27.077	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.039	0.024	21.991	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.881	-0.910	23.156	-0.301	-0.301	0.000	0.000	0.000	0.000
61	A	79	GLY	0	-0.010	-0.033	20.705	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	80	THR	0	-0.048	-0.029	17.366	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.884	-0.927	16.382	-0.364	-0.364	0.000	0.000	0.000	0.000
64	A	82	TRP	0	-0.026	-0.015	16.108	0.034	0.034	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.802	0.897	18.695	0.300	0.300	0.000	0.000	0.000	0.000
66	A	84	VAL	0	0.005	0.010	16.773	0.015	0.015	0.000	0.000	0.000	0.000
67	A	85	ILE	0	-0.015	-0.001	20.213	0.027	0.027	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.030	0.025	22.193	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	87	TYR	0	0.018	0.001	24.311	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.722	-0.840	26.050	-0.255	-0.255	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.031	-0.006	22.658	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.023	0.008	23.904	0.035	0.035	0.000	0.000	0.000	0.000
73	A	91	GLY	0	-0.002	0.001	20.518	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.010	0.018	18.463	0.052	0.052	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.025	0.001	17.955	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.002	-0.001	12.658	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	95	ALA	0	-0.016	-0.019	13.528	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	96	VAL	0	0.005	-0.003	15.635	0.002	0.002	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.018	0.027	17.932	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	98	PRO	0	-0.061	-0.043	19.729	0.018	0.018	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.872	-0.932	22.166	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.127	-0.041	21.765	0.011	0.011	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.064	-0.044	24.721	0.019	0.019	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.089	-0.040	27.333	0.013	0.013	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.062	-0.032	23.711	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	ARG	1	0.851	0.917	21.975	0.256	0.256	0.000	0.000	0.000	0.000
87	A	105	PRO	0	0.012	-0.014	17.172	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.005	0.010	19.145	0.038	0.038	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.816	-0.888	20.540	-0.267	-0.267	0.000	0.000	0.000	0.000
90	A	108	GLU	-1	-0.833	-0.907	22.253	-0.345	-0.345	0.000	0.000	0.000	0.000
91	A	109	VAL	0	-0.039	-0.020	22.264	0.030	0.030	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.036	-0.021	24.787	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	111	TYR	0	-0.012	-0.033	20.677	0.020	0.020	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.060	0.025	26.863	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.016	0.015	25.228	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	114	SER	0	-0.045	-0.053	25.505	0.031	0.031	0.000	0.000	0.000	0.000
97	A	115	ILE	0	0.019	0.009	25.788	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	116	ILE	0	-0.015	0.006	26.790	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	117	ARG	1	0.795	0.861	20.269	0.453	0.453	0.000	0.000	0.000	0.000
100	A	118	PRO	0	0.018	0.005	18.334	0.016	0.016	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.011	0.016	20.731	0.006	0.006	0.000	0.000	0.000	0.000
102	A	120	THR	0	-0.057	-0.054	19.766	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	121	ASN	0	0.004	0.013	19.685	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	122	ALA	0	0.020	-0.020	14.402	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.829	-0.905	10.927	-1.552	-1.552	0.000	0.000	0.000	0.000
106	A	124	PHE	0	0.036	-0.008	10.020	0.010	0.010	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.001	0.014	14.007	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.011	0.004	15.738	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	127	VAL	0	-0.025	-0.011	18.566	0.041	0.041	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.720	-0.822	22.212	-0.291	-0.291	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.709	-0.857	24.748	-0.256	-0.256	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.767	0.846	25.885	0.267	0.267	0.000	0.000	0.000	0.000
113	A	131	ILE	0	-0.029	-0.011	26.671	0.016	0.016	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.011	-0.005	24.507	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.016	0.009	27.746	0.023	0.023	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.918	0.951	27.693	0.193	0.193	0.000	0.000	0.000	0.000
117	A	135	LYS	1	0.792	0.908	26.411	0.294	0.294	0.000	0.000	0.000	0.000
118	A	136	PRO	0	-0.001	0.009	28.946	0.009	0.009	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.857	0.911	30.894	0.186	0.186	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.053	-0.049	32.225	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	139	LEU	0	-0.019	0.017	31.943	0.006	0.006	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.757	-0.864	28.629	-0.281	-0.281	0.000	0.000	0.000	0.000
123	A	141	TRP	0	0.043	-0.005	23.375	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.052	0.016	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	143	GLU	-1	-0.905	-0.957	28.325	-0.205	-0.205	0.000	0.000	0.000	0.000
126	A	144	ALA	0	0.039	0.035	28.264	0.012	0.012	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.036	0.005	26.364	0.006	0.006	0.000	0.000	0.000	0.000
128	A	146	ALA	0	-0.009	0.007	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.018	-0.008	31.469	0.014	0.014	0.000	0.000	0.000	0.000
130	A	148	PRO	0	0.012	0.038	28.343	0.015	0.015	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.028	0.012	30.576	0.017	0.017	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.029	-0.003	32.521	0.016	0.016	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.027	-0.014	35.155	0.018	0.018	0.000	0.000	0.000	0.000
134	A	152	ILE	0	-0.012	-0.003	31.701	0.012	0.012	0.000	0.000	0.000	0.000
135	A	153	THR	0	-0.042	-0.034	35.661	0.011	0.011	0.000	0.000	0.000	0.000
136	A	154	ALA	0	0.003	-0.001	38.020	0.010	0.010	0.000	0.000	0.000	0.000
137	A	155	TRP	0	0.020	0.007	39.220	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	GLU	-1	-0.735	-0.815	37.338	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.011	0.007	41.232	0.008	0.008	0.000	0.000	0.000	0.000
140	A	158	PHE	0	-0.018	-0.010	43.721	0.008	0.008	0.000	0.000	0.000	0.000
141	A	159	PHE	0	-0.023	-0.030	43.415	0.007	0.007	0.000	0.000	0.000	0.000
142	A	160	ASP	-1	-0.791	-0.864	41.035	-0.148	-0.148	0.000	0.000	0.000	0.000
143	A	161	ARG	1	0.780	0.884	39.385	0.156	0.156	0.000	0.000	0.000	0.000
144	A	162	LEU	0	0.004	0.006	46.002	0.005	0.005	0.000	0.000	0.000	0.000
145	A	163	ASP	-1	-0.830	-0.905	48.169	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	164	VAL	0	-0.011	-0.014	48.903	0.005	0.005	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.013	0.006	48.640	0.004	0.004	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.867	0.948	52.451	0.095	0.095	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.002	-0.006	55.104	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	VAL	0	0.015	0.020	57.234	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.001	-0.013	59.854	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	GLY	0	-0.012	-0.004	63.700	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	ALA	0	-0.014	0.011	60.470	0.001	0.001	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.035	0.027	60.741	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	PRO	0	0.010	0.006	58.518	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	ALA	0	-0.015	-0.015	56.192	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.008	-0.007	49.456	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	176	LEU	0	-0.015	0.011	52.315	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ILE	0	-0.005	-0.010	46.232	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.040	0.007	48.695	0.001	0.001	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.057	0.033	45.503	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	180	GLY	0	-0.002	0.004	44.543	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.014	0.003	44.622	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	182	GLY	0	0.075	0.034	41.238	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.005	0.019	37.242	0.001	0.001	0.000	0.000	0.000	0.000
166	A	184	VAL	0	0.023	0.010	37.398	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLY	0	0.044	0.025	39.405	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.006	-0.023	40.264	0.002	0.002	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.031	0.007	37.726	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.006	0.002	40.751	0.004	0.004	0.000	0.000	0.000	0.000
171	A	189	VAL	0	0.000	-0.009	43.254	0.005	0.005	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.039	-0.013	40.294	0.008	0.008	0.000	0.000	0.000	0.000
173	A	191	ILE	0	0.019	0.001	39.286	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	ALA	0	0.001	0.005	43.819	0.004	0.004	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.906	0.966	47.352	0.103	0.103	0.000	0.000	0.000	0.000
176	A	194	GLN	0	0.023	0.027	44.621	0.008	0.008	0.000	0.000	0.000	0.000
177	A	195	ARG	1	0.803	0.905	43.454	0.127	0.127	0.000	0.000	0.000	0.000
178	A	196	THR	0	-0.028	-0.010	47.162	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.904	-0.951	50.700	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.054	-0.017	51.459	0.004	0.004	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.028	-0.030	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.010	-0.010	49.461	0.000	0.000	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.022	0.014	52.756	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.002	0.002	49.283	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	203	THR	0	-0.003	-0.013	49.947	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.030	-0.024	48.945	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	205	SER	0	0.027	0.025	49.969	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.844	0.919	44.886	0.121	0.121	0.000	0.000	0.000	0.000
189	A	207	PRO	0	0.112	0.065	51.053	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.714	-0.844	47.016	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.115	-0.075	45.920	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	GLN	0	-0.027	-0.026	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.901	-0.949	50.912	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	212	TRP	0	-0.008	0.004	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	213	VAL	0	0.045	0.019	46.596	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.893	0.941	48.217	0.089	0.089	0.000	0.000	0.000	0.000
197	A	215	SER	0	-0.073	-0.044	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	LEU	0	-0.026	-0.012	42.831	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.002	-0.010	46.415	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	218	ALA	0	0.001	0.014	49.306	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	HIS	0	0.023	0.026	51.473	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	HIS	0	0.000	-0.002	54.783	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.016	-0.010	51.970	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	222	ILE	0	-0.002	0.015	54.103	0.003	0.003	0.000	0.000	0.000	0.000
205	A	223	ASP	-1	-0.754	-0.871	53.731	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	224	HIS	0	0.045	0.046	48.590	0.003	0.003	0.000	0.000	0.000	0.000
207	A	225	SER	0	-0.112	-0.083	53.638	0.000	0.000	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.818	0.904	55.144	0.081	0.081	0.000	0.000	0.000	0.000
209	A	227	PRO	0	0.004	-0.010	57.208	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	228	LEU	0	0.055	0.026	53.067	0.001	0.001	0.000	0.000	0.000	0.000
211	A	229	ALA	0	0.015	0.007	57.767	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	ALA	0	-0.016	-0.004	60.744	0.002	0.002	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.815	-0.906	58.242	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.005	-0.018	57.516	0.000	0.000	0.000	0.000	0.000	0.000
215	A	233	ALA	0	-0.018	0.000	60.280	0.001	0.001	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.017	-0.008	63.280	0.002	0.002	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.052	-0.020	58.393	0.000	0.000	0.000	0.000	0.000	0.000
218	A	236	GLY	0	-0.020	-0.007	63.079	0.000	0.000	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.042	-0.023	59.821	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.014	0.017	63.753	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	ALA	0	0.007	0.001	61.809	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	240	PRO	0	0.003	-0.004	56.724	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.019	0.026	56.795	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	PHE	0	0.016	-0.002	52.109	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	VAL	0	0.009	0.001	51.128	0.001	0.001	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.034	0.006	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	245	SER	0	-0.032	-0.025	47.027	0.002	0.002	0.000	0.000	0.000	0.000
228	A	246	THR	0	-0.035	-0.049	42.107	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	247	THR	0	0.005	-0.020	42.325	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	248	HIS	0	-0.016	0.014	44.571	0.006	0.006	0.000	0.000	0.000	0.000
231	A	249	THR	0	0.044	-0.012	46.491	0.007	0.007	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.778	-0.898	48.795	-0.100	-0.100	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.770	0.887	50.646	0.101	0.101	0.000	0.000	0.000	0.000
234	A	252	HIS	0	0.029	0.010	50.902	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	ALA	0	0.049	0.041	52.750	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.047	0.018	54.226	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	GLU	-1	-0.857	-0.930	56.359	-0.075	-0.075	0.000	0.000	0.000	0.000
238	A	256	ILE	0	0.002	-0.012	51.799	0.001	0.001	0.000	0.000	0.000	0.000
239	A	257	ALA	0	0.003	0.012	56.159	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ASP	-1	-0.872	-0.945	58.485	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	259	LEU	0	-0.078	-0.027	56.273	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.049	-0.001	55.162	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.018	0.008	58.987	0.003	0.003	0.000	0.000	0.000	0.000
244	A	262	PRO	0	0.011	-0.016	60.369	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	GLN	0	-0.050	-0.026	59.995	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	GLY	0	0.026	0.026	57.670	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	265	ARG	1	0.736	0.866	52.630	0.093	0.093	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.011	0.000	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	CYS	0	-0.068	-0.032	45.369	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.005	0.001	45.110	0.002	0.002	0.000	0.000	0.000	0.000
251	A	269	ILE	0	0.010	-0.006	39.468	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.825	-0.858	40.138	-0.138	-0.138	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.828	-0.905	39.216	-0.164	-0.164	0.000	0.000	0.000	0.000
254	A	272	PRO	0	-0.089	-0.023	42.691	0.003	0.003	0.000	0.000	0.000	0.000
255	A	273	SER	0	-0.039	-0.023	46.172	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	ALA	0	-0.023	-0.022	47.300	0.003	0.003	0.000	0.000	0.000	0.000
257	A	275	PHE	0	0.003	-0.003	49.514	0.004	0.004	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.792	-0.886	51.491	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	277	ILE	0	0.015	-0.004	52.906	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	278	MET	0	-0.072	-0.053	55.406	0.002	0.002	0.000	0.000	0.000	0.000
261	A	279	LEU	0	-0.026	-0.006	56.219	0.002	0.002	0.000	0.000	0.000	0.000
262	A	280	PHE	0	0.033	0.015	54.421	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.939	0.980	58.633	0.070	0.070	0.000	0.000	0.000	0.000
264	A	282	ARG	1	0.938	0.966	61.014	0.062	0.062	0.000	0.000	0.000	0.000
265	A	283	LYS	1	0.783	0.889	61.058	0.074	0.074	0.000	0.000	0.000	0.000
266	A	284	ALA	0	-0.025	-0.016	60.526	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	285	VAL	0	-0.014	0.020	55.526	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	-0.022	-0.027	53.169	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.009	-0.018	49.293	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.025	0.011	47.205	0.004	0.004	0.000	0.000	0.000	0.000
271	A	289	HIS	0	0.073	0.032	42.957	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	290	GLH	0	-0.022	-0.042	38.479	0.002	0.002	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.000	0.002	35.278	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	292	MET	0	0.025	0.034	30.706	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	293	PHE	0	0.079	0.026	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	294	THR	0	0.009	-0.001	32.863	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.718	0.817	34.669	0.167	0.167	0.000	0.000	0.000	0.000
278	A	296	PRO	0	0.008	-0.005	29.098	0.002	0.002	0.000	0.000	0.000	0.000
279	A	297	MET	0	-0.052	0.001	29.734	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	298	PHE	0	-0.023	-0.027	31.881	0.002	0.002	0.000	0.000	0.000	0.000
281	A	299	GLY	0	-0.007	0.016	32.421	0.006	0.006	0.000	0.000	0.000	0.000
282	A	300	THR	0	-0.040	-0.041	33.151	0.006	0.006	0.000	0.000	0.000	0.000
283	A	301	PRO	0	0.012	-0.014	35.749	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.775	-0.842	37.750	-0.159	-0.159	0.000	0.000	0.000	0.000
285	A	303	MET	0	0.003	0.013	29.724	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	304	SER	0	-0.020	-0.031	32.873	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	305	GLU	-1	-0.842	-0.893	33.922	-0.164	-0.164	0.000	0.000	0.000	0.000
288	A	306	GLN	0	-0.037	-0.041	32.679	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	307	GLY	0	0.082	0.050	31.321	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	308	ARG	1	0.810	0.896	32.020	0.164	0.164	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.009	0.012	35.354	0.003	0.003	0.000	0.000	0.000	0.000
292	A	310	LEU	0	0.004	0.016	29.839	0.003	0.003	0.000	0.000	0.000	0.000
293	A	311	ASN	0	-0.026	-0.030	31.042	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.810	-0.874	34.275	-0.140	-0.140	0.000	0.000	0.000	0.000
295	A	313	VAL	0	0.032	0.005	35.495	0.006	0.006	0.000	0.000	0.000	0.000
296	A	314	SER	0	-0.046	-0.039	31.933	0.006	0.006	0.000	0.000	0.000	0.000
297	A	315	ARG	1	0.745	0.836	34.770	0.149	0.149	0.000	0.000	0.000	0.000
298	A	316	LEU	0	0.008	-0.005	37.572	0.007	0.007	0.000	0.000	0.000	0.000
299	A	317	VAL	0	-0.023	-0.002	35.192	0.006	0.006	0.000	0.000	0.000	0.000
300	A	318	ASP	-1	-0.753	-0.849	34.738	-0.189	-0.189	0.000	0.000	0.000	0.000
301	A	319	GLU	-1	-0.886	-0.936	37.843	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	320	GLY	0	-0.001	0.004	40.428	0.007	0.007	0.000	0.000	0.000	0.000
303	A	321	ARG	1	0.760	0.883	41.909	0.123	0.123	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.045	-0.015	39.253	0.004	0.004	0.000	0.000	0.000	0.000
305	A	323	ARG	1	0.897	0.944	38.925	0.130	0.130	0.000	0.000	0.000	0.000
306	A	324	THR	0	0.031	-0.006	33.809	0.000	0.000	0.000	0.000	0.000	0.000
307	A	325	THR	0	0.015	0.006	36.134	0.006	0.006	0.000	0.000	0.000	0.000
308	A	326	LEU	0	-0.006	-0.002	31.774	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	THR	0	-0.105	-0.068	35.108	0.009	0.009	0.000	0.000	0.000	0.000
310	A	328	ASN	0	-0.054	-0.021	33.884	0.010	0.010	0.000	0.000	0.000	0.000
311	A	329	ARG	1	0.824	0.876	29.055	0.249	0.249	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.021	0.006	27.564	0.010	0.010	0.000	0.000	0.000	0.000
313	A	331	SER	0	0.035	0.031	24.052	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	332	PRO	0	-0.032	-0.008	19.950	0.026	0.026	0.000	0.000	0.000	0.000
315	A	333	ILE	0	-0.001	-0.012	19.478	0.043	0.043	0.000	0.000	0.000	0.000
316	A	334	ASN	0	0.017	0.014	19.188	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	335	ALA	0	0.045	0.012	20.890	0.034	0.034	0.000	0.000	0.000	0.000
318	A	336	ALA	0	-0.015	0.004	22.841	0.033	0.033	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.015	-0.026	24.422	0.052	0.052	0.000	0.000	0.000	0.000
320	A	338	LEU	0	0.004	0.002	21.929	0.023	0.023	0.000	0.000	0.000	0.000
321	A	339	LYS	1	0.867	0.942	25.922	0.276	0.276	0.000	0.000	0.000	0.000
322	A	340	GLN	0	-0.008	0.005	28.316	0.029	0.029	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.022	0.006	28.613	0.017	0.017	0.000	0.000	0.000	0.000
324	A	342	HIS	0	0.020	0.011	27.112	0.028	0.028	0.000	0.000	0.000	0.000
325	A	343	ALA	0	0.017	0.014	31.083	0.014	0.014	0.000	0.000	0.000	0.000
326	A	344	LEU	0	-0.007	0.008	33.720	0.013	0.013	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.012	0.001	32.885	0.013	0.013	0.000	0.000	0.000	0.000
328	A	346	GLU	-1	-0.765	-0.866	33.742	-0.187	-0.187	0.000	0.000	0.000	0.000
329	A	347	SER	0	-0.074	-0.032	36.774	0.013	0.013	0.000	0.000	0.000	0.000
330	A	348	GLY	0	-0.002	0.000	38.966	0.009	0.009	0.000	0.000	0.000	0.000
331	A	349	THR	0	-0.059	-0.039	40.334	0.005	0.005	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.020	-0.004	38.172	0.006	0.006	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.934	0.985	40.120	0.146	0.146	0.000	0.000	0.000	0.000
334	A	352	GLY	0	-0.016	-0.004	38.760	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	353	LYS	1	0.745	0.880	31.165	0.258	0.258	0.000	0.000	0.000	0.000
336	A	354	VAL	0	0.018	0.012	30.686	0.003	0.003	0.000	0.000	0.000	0.000
337	A	355	VAL	0	-0.041	-0.023	27.539	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	356	ILE	0	-0.026	-0.008	23.865	0.013	0.013	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.841	-0.919	23.229	-0.343	-0.343	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.037	0.012	20.006	0.012	0.012	0.000	0.000	0.000	0.000
341	A	359	PHE	0	0.035	0.013	15.569	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.019	0.006	16.766	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.019	0.003	17.690	0.017	0.017	0.000	0.000	0.000	0.000

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