FMO DATABASE

FMODB ID: 2JM2R

Calculation Name: 4F85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F85

Chain ID: A

ChEMBL ID:

UniProt ID: D3KYU3

Base Structure: X-ray

Registration Date: 2023-06-22

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3182340.337229
FMO2-HF: Nuclear repulsion	3085545.701897
FMO2-HF: Total energy	-96794.635332
FMO2-MP2: Total energy	-97075.128375

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:55:TYR)

Summations of interaction energy for fragment #1(A:55: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.
-24.153	-16.292	11.556	-5.894	-13.522	-0.016

Interaction energy analysis for fragmet #1(A:55:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.009

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	57	HIS	0	-0.020	-0.022	3.661	1.242	2.722	0.013	-0.658	-0.835	0.003
4	A	58	HIS	1	0.816	0.929	5.234	1.973	1.973	0.000	0.000	0.000	0.000
5	A	59	TYR	0	0.030	0.017	7.607	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	60	GLY	0	0.031	0.006	9.782	-0.186	-0.186	0.000	0.000	0.000	0.000
7	A	61	ILE	0	-0.097	-0.049	10.799	0.134	0.134	0.000	0.000	0.000	0.000
8	A	62	GLY	0	0.043	0.021	13.679	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	63	ALA	0	-0.005	-0.007	16.441	0.000	0.000	0.000	0.000	0.000	0.000
10	A	64	VAL	0	0.023	0.012	14.771	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.875	-0.934	15.911	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	66	HIS	0	0.010	-0.023	17.222	0.000	0.000	0.000	0.000	0.000	0.000
13	A	67	ALA	0	-0.051	-0.006	19.450	0.016	0.016	0.000	0.000	0.000	0.000
14	A	68	ALA	0	-0.031	-0.021	15.810	0.014	0.014	0.000	0.000	0.000	0.000
15	A	69	LEU	0	-0.004	-0.002	14.066	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	70	GLY	0	0.010	0.016	16.906	0.014	0.014	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.865	-0.935	20.275	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	72	PRO	0	0.012	-0.020	19.630	0.000	0.000	0.000	0.000	0.000	0.000
19	A	73	GLY	0	-0.031	-0.002	20.565	0.007	0.007	0.000	0.000	0.000	0.000
20	A	74	ASP	-1	-0.855	-0.897	19.529	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	75	GLY	0	-0.023	-0.019	18.929	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	76	GLY	0	-0.017	-0.014	15.669	0.009	0.009	0.000	0.000	0.000	0.000
23	A	77	TYR	0	0.016	0.016	14.901	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	78	GLU	-1	-0.715	-0.836	11.368	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	79	ALA	0	-0.034	-0.016	10.260	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	80	ARG	1	0.752	0.855	10.235	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	81	LEU	0	0.023	0.028	9.993	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	82	ILE	0	-0.003	-0.009	5.478	-0.139	-0.139	0.000	0.000	0.000	0.000
29	A	83	ALA	0	-0.028	-0.014	6.557	-0.442	-0.442	0.000	0.000	0.000	0.000
30	A	84	GLU	-1	-0.690	-0.796	8.532	-0.479	-0.479	0.000	0.000	0.000	0.000
31	A	85	LEU	0	-0.012	-0.015	6.470	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	86	HIS	0	0.008	0.012	2.292	-2.189	-0.061	1.641	-1.114	-2.655	-0.002
33	A	87	ARG	1	0.783	0.861	5.801	0.368	0.368	0.000	0.000	0.000	0.000
34	A	88	LEU	0	0.025	0.018	9.041	0.028	0.028	0.000	0.000	0.000	0.000
35	A	89	GLU	-1	-0.820	-0.903	4.318	-3.087	-2.940	-0.001	-0.027	-0.119	0.000
36	A	90	SER	0	-0.033	-0.031	5.605	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	91	ALA	0	0.020	0.016	7.053	0.231	0.231	0.000	0.000	0.000	0.000
38	A	92	GLN	0	-0.043	-0.019	9.665	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.008	-0.004	7.195	0.092	0.092	0.000	0.000	0.000	0.000
40	A	94	GLU	-1	-0.820	-0.912	9.132	0.002	0.002	0.000	0.000	0.000	0.000
41	A	95	PHE	0	0.050	0.029	11.209	0.086	0.086	0.000	0.000	0.000	0.000
42	A	96	LEU	0	-0.029	-0.009	11.444	0.059	0.059	0.000	0.000	0.000	0.000
43	A	97	LEU	0	0.015	-0.004	9.643	0.056	0.056	0.000	0.000	0.000	0.000
44	A	98	ASP	-1	-0.848	-0.903	13.407	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	99	HIS	1	0.746	0.868	16.470	0.241	0.241	0.000	0.000	0.000	0.000
46	A	100	LEU	0	0.020	0.018	13.160	0.010	0.010	0.000	0.000	0.000	0.000
47	A	101	GLY	0	0.008	0.014	17.730	0.012	0.012	0.000	0.000	0.000	0.000
48	A	102	PRO	0	-0.041	-0.021	19.739	0.002	0.002	0.000	0.000	0.000	0.000
49	A	103	VAL	0	-0.005	0.003	16.829	0.007	0.007	0.000	0.000	0.000	0.000
50	A	104	GLY	0	0.037	0.014	19.735	0.011	0.011	0.000	0.000	0.000	0.000
51	A	105	PRO	0	0.012	-0.019	19.053	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	106	GLY	0	-0.008	0.011	19.976	0.000	0.000	0.000	0.000	0.000	0.000
53	A	107	ASP	-1	-0.798	-0.881	19.828	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	108	THR	0	-0.020	-0.019	17.049	0.005	0.005	0.000	0.000	0.000	0.000
55	A	109	LEU	0	-0.032	-0.014	13.993	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	110	VAL	0	-0.017	-0.007	14.367	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.753	-0.863	8.735	-0.849	-0.849	0.000	0.000	0.000	0.000
58	A	112	ALA	0	0.015	0.004	11.966	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	113	GLY	0	0.034	0.021	12.239	0.049	0.049	0.000	0.000	0.000	0.000
60	A	114	CYS	0	-0.026	0.002	7.413	0.040	0.040	0.000	0.000	0.000	0.000
61	A	115	GLY	0	0.028	0.025	6.415	-0.460	-0.460	0.000	0.000	0.000	0.000
62	A	116	ARG	1	0.845	0.900	3.015	-4.850	-2.244	0.321	-0.953	-1.974	0.003
63	A	117	GLY	0	0.063	0.018	1.971	-15.289	-14.309	3.987	-2.538	-2.429	-0.037
64	A	118	GLY	0	-0.009	0.007	2.153	0.281	1.047	3.255	-2.214	-1.807	0.010
65	A	119	SER	0	0.007	-0.024	2.791	2.848	0.313	0.184	2.772	-0.421	0.001
66	A	120	MET	0	-0.048	-0.003	6.215	0.068	0.068	0.000	0.000	0.000	0.000
67	A	121	VAL	0	-0.001	0.011	4.345	-0.171	0.035	-0.001	-0.016	-0.189	0.000
68	A	122	MET	0	-0.014	0.001	5.303	-0.335	-0.335	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.030	0.012	7.795	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	124	HIS	0	-0.048	-0.033	10.353	0.033	0.033	0.000	0.000	0.000	0.000
71	A	125	GLN	0	-0.016	-0.023	8.699	0.068	0.068	0.000	0.000	0.000	0.000
72	A	126	ARG	1	0.748	0.869	11.992	0.089	0.089	0.000	0.000	0.000	0.000
73	A	127	PHE	0	-0.016	-0.019	13.709	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	128	GLY	0	-0.002	0.000	15.217	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	129	CYS	0	-0.056	-0.002	14.507	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	LYS	1	0.855	0.926	14.645	0.131	0.131	0.000	0.000	0.000	0.000
77	A	131	VAL	0	-0.028	-0.015	10.737	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	132	GLU	-1	-0.724	-0.825	11.616	-0.232	-0.232	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.020	-0.006	10.239	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	134	VAL	0	-0.032	-0.017	11.312	0.007	0.007	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.017	-0.012	9.355	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	136	LEU	0	0.093	0.035	12.605	0.040	0.040	0.000	0.000	0.000	0.000
83	A	137	SER	0	-0.008	0.010	11.999	0.034	0.034	0.000	0.000	0.000	0.000
84	A	138	ALA	0	0.071	0.013	12.126	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	139	ALA	0	0.023	0.011	11.581	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	140	GLN	0	-0.010	-0.006	8.053	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	141	ALA	0	0.058	0.034	7.409	-0.463	-0.463	0.000	0.000	0.000	0.000
88	A	142	GLU	-1	-0.819	-0.880	9.372	-0.221	-0.221	0.000	0.000	0.000	0.000
89	A	143	PHE	0	-0.028	-0.004	2.193	-0.409	0.484	2.100	-0.765	-2.228	0.004
90	A	144	GLY	0	0.027	0.017	4.553	-0.233	-0.175	-0.001	-0.007	-0.049	0.000
91	A	145	ASN	0	0.024	-0.011	5.609	0.480	0.480	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.701	0.841	8.252	0.381	0.381	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.944	0.963	3.244	-3.028	-1.896	0.058	-0.374	-0.816	0.002
94	A	148	ALA	0	0.027	0.014	6.390	0.436	0.436	0.000	0.000	0.000	0.000
95	A	149	ARG	1	0.893	0.937	8.181	0.210	0.210	0.000	0.000	0.000	0.000
96	A	150	GLU	-1	-0.928	-0.959	7.291	0.446	0.446	0.000	0.000	0.000	0.000
97	A	151	LEU	0	-0.051	-0.029	7.156	0.085	0.085	0.000	0.000	0.000	0.000
98	A	152	GLY	0	-0.023	0.009	10.236	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	153	ILE	0	0.004	0.004	8.118	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	154	ASP	-1	-0.892	-0.962	11.337	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	155	ASP	-1	-0.864	-0.911	12.201	0.018	0.018	0.000	0.000	0.000	0.000
102	A	156	HIS	0	-0.051	-0.033	13.432	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	157	VAL	0	-0.031	-0.013	7.462	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.881	0.918	10.221	0.147	0.147	0.000	0.000	0.000	0.000
105	A	159	SER	0	0.029	0.012	7.548	-0.129	-0.129	0.000	0.000	0.000	0.000
106	A	160	ARG	1	0.832	0.916	9.977	0.341	0.341	0.000	0.000	0.000	0.000
107	A	161	VAL	0	0.014	0.008	13.156	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	162	CYS	0	-0.055	-0.027	15.212	0.038	0.038	0.000	0.000	0.000	0.000
109	A	163	ASN	0	0.073	0.039	17.047	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	164	MET	0	-0.011	-0.011	15.332	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	165	LEU	0	-0.016	-0.016	18.539	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	166	ASP	-1	-0.954	-0.962	21.457	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.017	-0.033	18.439	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.030	-0.021	19.269	0.012	0.012	0.000	0.000	0.000	0.000
115	A	169	PHE	0	-0.018	-0.003	15.612	0.005	0.005	0.000	0.000	0.000	0.000
116	A	170	GLU	-1	-0.878	-0.937	21.626	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	171	LYS	1	0.929	0.959	24.769	0.062	0.062	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.029	-0.011	26.571	0.007	0.007	0.000	0.000	0.000	0.000
119	A	173	THR	0	-0.025	-0.015	23.478	0.003	0.003	0.000	0.000	0.000	0.000
120	A	174	VAL	0	-0.013	-0.001	18.624	0.005	0.005	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.021	-0.016	19.984	0.007	0.007	0.000	0.000	0.000	0.000
122	A	176	ALA	0	0.019	0.002	17.650	0.004	0.004	0.000	0.000	0.000	0.000
123	A	177	SER	0	-0.029	-0.037	16.051	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	178	TRP	0	0.003	-0.008	9.866	0.060	0.060	0.000	0.000	0.000	0.000
125	A	179	ASN	0	0.019	0.029	14.273	0.001	0.001	0.000	0.000	0.000	0.000
126	A	180	ASN	0	0.037	0.006	9.625	0.045	0.045	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.711	-0.829	11.623	-0.462	-0.462	0.000	0.000	0.000	0.000
128	A	182	SER	0	-0.060	-0.064	13.557	0.069	0.069	0.000	0.000	0.000	0.000
129	A	183	SER	0	0.021	0.001	15.213	0.024	0.024	0.000	0.000	0.000	0.000
130	A	184	MET	0	-0.058	-0.013	15.962	0.036	0.036	0.000	0.000	0.000	0.000
131	A	185	TYR	0	0.013	0.003	14.200	0.035	0.035	0.000	0.000	0.000	0.000
132	A	186	VAL	0	-0.009	0.010	19.732	0.010	0.010	0.000	0.000	0.000	0.000
133	A	187	ASP	-1	-0.803	-0.908	22.426	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	188	LEU	0	-0.042	-0.021	22.461	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	189	HIS	0	-0.012	0.012	25.101	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	190	ASP	-1	-0.847	-0.936	26.160	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	191	VAL	0	-0.044	-0.015	19.809	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	192	PHE	0	-0.037	-0.031	20.985	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	193	ALA	0	0.015	0.015	24.323	0.002	0.002	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.751	-0.824	21.569	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	195	HIS	0	0.021	0.015	17.241	0.012	0.012	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.060	-0.033	22.422	0.009	0.009	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.767	0.861	23.487	0.134	0.134	0.000	0.000	0.000	0.000
144	A	198	PHE	0	0.049	0.003	18.913	0.008	0.008	0.000	0.000	0.000	0.000
145	A	199	LEU	0	-0.026	0.004	20.243	0.005	0.005	0.000	0.000	0.000	0.000
146	A	200	ARG	1	0.771	0.905	23.384	0.091	0.091	0.000	0.000	0.000	0.000
147	A	201	VAL	0	-0.026	-0.026	26.732	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	202	GLY	0	-0.039	-0.017	28.018	0.005	0.005	0.000	0.000	0.000	0.000
149	A	203	GLY	0	0.021	0.025	24.043	0.001	0.001	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.745	0.836	19.632	0.132	0.132	0.000	0.000	0.000	0.000
151	A	205	TYR	0	0.007	-0.012	18.301	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	206	VAL	0	-0.009	-0.020	16.185	0.014	0.014	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.028	-0.014	16.093	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	208	VAL	0	0.044	0.027	13.606	0.025	0.025	0.000	0.000	0.000	0.000
155	A	209	THR	0	0.012	0.003	14.956	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	210	GLY	0	0.058	0.046	17.010	0.014	0.014	0.000	0.000	0.000	0.000
157	A	211	CYS	0	-0.088	-0.033	18.862	0.007	0.007	0.000	0.000	0.000	0.000
158	A	212	TRP	0	0.078	0.040	22.635	0.004	0.004	0.000	0.000	0.000	0.000
159	A	213	ASN	0	0.017	0.003	25.607	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	PRO	0	-0.023	-0.020	28.330	0.007	0.007	0.000	0.000	0.000	0.000
161	A	215	ARG	1	0.852	0.932	31.666	0.072	0.072	0.000	0.000	0.000	0.000
162	A	216	TYR	0	0.005	0.009	29.902	0.005	0.005	0.000	0.000	0.000	0.000
163	A	217	GLY	0	-0.021	0.005	33.490	0.004	0.004	0.000	0.000	0.000	0.000
164	A	218	GLN	0	0.004	-0.016	32.305	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	219	PRO	0	0.028	0.025	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	220	SER	0	0.038	0.002	26.775	0.007	0.007	0.000	0.000	0.000	0.000
167	A	221	LYS	1	0.865	0.930	26.471	0.023	0.023	0.000	0.000	0.000	0.000
168	A	222	TRP	0	0.036	0.024	23.486	0.009	0.009	0.000	0.000	0.000	0.000
169	A	223	VAL	0	0.034	0.019	22.809	0.003	0.003	0.000	0.000	0.000	0.000
170	A	224	SER	0	-0.045	-0.019	23.187	0.002	0.002	0.000	0.000	0.000	0.000
171	A	225	GLN	0	0.017	0.012	22.371	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	226	ILE	0	0.002	0.005	17.579	0.015	0.015	0.000	0.000	0.000	0.000
173	A	227	ASN	0	0.038	0.007	19.332	0.001	0.001	0.000	0.000	0.000	0.000
174	A	228	ALA	0	-0.008	-0.003	21.364	0.006	0.006	0.000	0.000	0.000	0.000
175	A	229	HIS	0	-0.005	0.008	13.917	0.029	0.029	0.000	0.000	0.000	0.000
176	A	230	PHE	0	-0.054	-0.038	12.502	0.029	0.029	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.942	-0.956	17.604	0.009	0.009	0.000	0.000	0.000	0.000
178	A	232	CYS	0	-0.079	-0.015	18.028	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	233	ASN	0	-0.048	-0.036	20.924	0.010	0.010	0.000	0.000	0.000	0.000
180	A	234	ILE	0	0.001	0.009	19.241	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	235	HIS	1	0.835	0.910	22.433	0.122	0.122	0.000	0.000	0.000	0.000
182	A	236	SER	0	0.001	-0.033	24.728	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	237	ARG	1	0.902	0.912	25.737	0.099	0.099	0.000	0.000	0.000	0.000
184	A	238	ARG	1	0.937	0.965	27.030	0.064	0.064	0.000	0.000	0.000	0.000
185	A	239	GLU	-1	-0.776	-0.836	27.699	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	240	TYR	0	0.026	0.000	20.040	0.002	0.002	0.000	0.000	0.000	0.000
187	A	241	LEU	0	-0.007	-0.006	25.870	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	242	ARG	1	0.731	0.829	28.407	0.073	0.073	0.000	0.000	0.000	0.000
189	A	243	ALA	0	0.081	0.037	27.068	0.003	0.003	0.000	0.000	0.000	0.000
190	A	244	MET	0	-0.017	0.010	22.176	0.000	0.000	0.000	0.000	0.000	0.000
191	A	245	ALA	0	0.017	0.018	27.599	0.004	0.004	0.000	0.000	0.000	0.000
192	A	246	ASP	-1	-0.807	-0.865	31.230	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.025	-0.021	27.951	0.006	0.006	0.000	0.000	0.000	0.000
194	A	248	ARG	1	0.850	0.922	29.074	0.067	0.067	0.000	0.000	0.000	0.000
195	A	249	LEU	0	0.039	0.029	23.500	0.000	0.000	0.000	0.000	0.000	0.000
196	A	250	VAL	0	0.005	-0.013	27.616	0.003	0.003	0.000	0.000	0.000	0.000
197	A	251	PRO	0	-0.014	-0.023	25.751	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	252	GLN	0	0.001	0.031	25.178	0.013	0.013	0.000	0.000	0.000	0.000
199	A	253	THR	0	-0.068	-0.053	22.517	0.000	0.000	0.000	0.000	0.000	0.000
200	A	254	VAL	0	-0.004	0.005	23.821	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	255	VAL	0	-0.014	-0.004	20.946	0.012	0.012	0.000	0.000	0.000	0.000
202	A	256	ASP	-1	-0.811	-0.866	21.601	-0.174	-0.174	0.000	0.000	0.000	0.000
203	A	257	LEU	0	0.024	-0.001	16.227	0.003	0.003	0.000	0.000	0.000	0.000
204	A	258	THR	0	-0.006	-0.028	18.987	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	259	PRO	0	-0.034	-0.026	20.063	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	260	GLU	-1	-0.869	-0.937	17.574	-0.218	-0.218	0.000	0.000	0.000	0.000
207	A	261	THR	0	-0.022	-0.013	13.849	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	262	LEU	0	-0.041	0.006	15.356	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	263	PRO	0	0.033	0.016	16.770	0.009	0.009	0.000	0.000	0.000	0.000
210	A	264	TYR	0	-0.010	-0.026	6.986	0.135	0.135	0.000	0.000	0.000	0.000
211	A	265	TRP	0	-0.005	-0.011	12.642	0.024	0.024	0.000	0.000	0.000	0.000
212	A	266	GLU	-1	-0.857	-0.933	14.322	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	267	LEU	0	0.007	0.017	12.447	0.022	0.022	0.000	0.000	0.000	0.000
214	A	268	ARG	1	0.882	0.924	9.298	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	269	ALA	0	-0.038	-0.011	12.460	0.058	0.058	0.000	0.000	0.000	0.000
216	A	270	THR	0	-0.120	-0.059	15.308	0.017	0.017	0.000	0.000	0.000	0.000
217	A	271	SER	0	-0.024	-0.019	11.907	0.006	0.006	0.000	0.000	0.000	0.000
218	A	272	SER	0	-0.094	-0.092	11.871	0.047	0.047	0.000	0.000	0.000	0.000
219	A	273	LEU	0	-0.025	-0.020	6.211	0.075	0.075	0.000	0.000	0.000	0.000
220	A	274	VAL	0	-0.064	-0.004	10.426	0.043	0.043	0.000	0.000	0.000	0.000
221	A	275	THR	0	-0.051	-0.053	11.674	0.056	0.056	0.000	0.000	0.000	0.000
222	A	276	GLY	0	-0.021	0.004	14.489	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	277	ILE	0	-0.044	-0.021	15.010	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	278	GLU	-1	-0.680	-0.836	13.851	0.043	0.043	0.000	0.000	0.000	0.000
225	A	279	GLU	-1	-0.899	-0.945	16.839	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	280	ALA	0	0.024	0.015	20.145	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	281	PHE	0	0.007	0.022	15.325	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	282	ILE	0	-0.003	0.007	17.435	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	283	GLU	-1	-0.831	-0.919	20.260	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	284	SER	0	-0.078	-0.059	21.948	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	285	TYR	0	-0.019	-0.022	15.980	0.000	0.000	0.000	0.000	0.000	0.000
232	A	286	ARG	1	0.768	0.875	22.653	0.082	0.082	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.804	-0.868	25.417	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	288	GLY	0	0.019	0.024	26.039	0.002	0.002	0.000	0.000	0.000	0.000
235	A	289	SER	0	-0.097	-0.091	26.980	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	290	PHE	0	-0.006	-0.011	18.231	0.000	0.000	0.000	0.000	0.000	0.000
237	A	291	GLN	0	0.014	0.008	22.285	0.011	0.011	0.000	0.000	0.000	0.000
238	A	292	TYR	0	0.001	-0.030	12.973	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	293	VAL	0	-0.037	-0.021	19.168	0.010	0.010	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.008	0.031	16.337	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	295	ILE	0	-0.025	-0.034	19.084	0.033	0.033	0.000	0.000	0.000	0.000
242	A	296	ALA	0	0.003	0.002	19.791	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	297	ALA	0	-0.011	-0.011	21.429	0.016	0.016	0.000	0.000	0.000	0.000
244	A	298	ASP	-1	-0.759	-0.829	23.431	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	299	ARG	1	0.866	0.949	25.235	0.100	0.100	0.000	0.000	0.000	0.000
246	A	300	VAL	0	-0.038	-0.020	27.065	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:TYR)