FMO DATABASE

FMODB ID: 2NM3R

Calculation Name: 3D8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JL7

Base Structure: X-ray

Registration Date: 2023-09-23

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3531167.108942
FMO2-HF: Nuclear repulsion	3426504.451636
FMO2-HF: Total energy	-104662.657306
FMO2-MP2: Total energy	-104967.978597

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:71:TYR)

Summations of interaction energy for fragment #1(A:71: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.
-7.901	-0.644	1.698	-3.587	-5.365	-0.016

Interaction energy analysis for fragmet #1(A:71:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.015

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	73	ILE	0	0.012	0.039	3.857	-0.847	1.432	-0.023	-1.227	-1.028	0.002
4	A	74	ALA	0	0.033	0.009	6.657	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	75	LEU	0	-0.020	-0.009	9.714	0.096	0.096	0.000	0.000	0.000	0.000
6	A	76	ILE	0	-0.019	0.000	13.424	0.010	0.010	0.000	0.000	0.000	0.000
7	A	77	ILE	0	0.014	0.007	16.740	0.020	0.020	0.000	0.000	0.000	0.000
8	A	78	PRO	0	-0.008	0.029	20.107	0.026	0.026	0.000	0.000	0.000	0.000
9	A	79	SER	0	0.057	-0.016	23.716	0.015	0.015	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.029	0.008	23.581	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.027	-0.007	25.709	0.000	0.000	0.000	0.000	0.000	0.000
12	A	82	GLU	-1	-0.751	-0.836	26.548	-0.204	-0.204	0.000	0.000	0.000	0.000
13	A	83	LYS	1	0.828	0.896	26.552	0.188	0.188	0.000	0.000	0.000	0.000
14	A	84	ALA	0	0.038	0.021	24.784	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	85	CYS	0	-0.053	-0.024	22.077	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	86	ALA	0	-0.004	0.003	21.781	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	87	HIS	0	-0.044	-0.034	22.559	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	88	PHE	0	0.001	0.020	16.169	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	89	LEU	0	0.011	0.006	15.722	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	90	PRO	0	0.012	-0.001	16.166	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	91	SER	0	-0.050	-0.048	15.941	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	92	PHE	0	0.043	0.025	11.183	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	93	GLN	0	0.049	0.020	11.182	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	94	GLN	0	0.000	0.021	11.060	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	95	ALA	0	-0.052	-0.037	12.529	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	96	LEU	0	0.033	0.020	7.703	0.046	0.046	0.000	0.000	0.000	0.000
27	A	97	ASN	0	0.019	0.001	7.274	-0.667	-0.667	0.000	0.000	0.000	0.000
28	A	98	LYS	1	0.801	0.907	7.964	0.676	0.676	0.000	0.000	0.000	0.000
29	A	99	ALA	0	0.000	0.007	8.261	0.245	0.245	0.000	0.000	0.000	0.000
30	A	100	GLY	0	-0.005	0.006	4.650	-0.032	0.145	-0.001	-0.010	-0.165	0.000
31	A	101	TYR	0	-0.011	-0.012	2.881	-6.515	-3.031	1.683	-2.083	-3.083	-0.019
32	A	102	GLN	0	-0.047	-0.016	3.191	1.289	2.311	0.042	-0.219	-0.844	0.001
33	A	103	LEU	0	-0.030	-0.025	5.356	0.009	0.007	-0.001	-0.004	0.007	0.000
34	A	104	LEU	0	-0.024	0.014	6.320	0.235	0.235	0.000	0.000	0.000	0.000
35	A	105	LEU	0	-0.004	-0.013	10.183	0.073	0.073	0.000	0.000	0.000	0.000
36	A	106	GLY	0	0.037	0.003	13.529	0.061	0.061	0.000	0.000	0.000	0.000
37	A	107	TYR	0	-0.095	-0.080	16.574	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.007	-0.020	20.202	0.031	0.031	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.835	-0.896	22.519	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	110	TYR	0	-0.059	-0.041	25.415	0.018	0.018	0.000	0.000	0.000	0.000
41	A	111	SER	0	-0.018	0.015	25.847	0.016	0.016	0.000	0.000	0.000	0.000
42	A	112	ILE	0	0.104	0.049	23.863	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.859	-0.931	23.212	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.029	0.008	21.936	0.026	0.026	0.000	0.000	0.000	0.000
45	A	115	GLU	-1	-0.809	-0.909	19.209	-0.268	-0.268	0.000	0.000	0.000	0.000
46	A	116	GLU	-1	-0.775	-0.870	18.417	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	117	LYS	1	0.835	0.923	18.359	0.140	0.140	0.000	0.000	0.000	0.000
48	A	118	LEU	0	-0.018	0.010	16.022	0.002	0.002	0.000	0.000	0.000	0.000
49	A	119	LEU	0	-0.003	0.015	13.448	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	120	SER	0	0.019	-0.012	13.443	0.005	0.005	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.040	-0.018	14.195	0.014	0.014	0.000	0.000	0.000	0.000
52	A	122	PHE	0	-0.001	-0.012	10.060	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	123	LEU	0	-0.010	0.002	9.146	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	124	GLU	-1	-0.905	-0.947	10.630	0.166	0.166	0.000	0.000	0.000	0.000
55	A	125	SER	0	-0.050	-0.023	5.945	0.324	0.324	0.000	0.000	0.000	0.000
56	A	126	ARG	1	0.798	0.886	5.658	-0.861	-0.861	0.000	0.000	0.000	0.000
57	A	127	PRO	0	0.068	0.045	4.116	0.384	0.554	-0.001	-0.016	-0.154	0.000
58	A	128	ALA	0	-0.049	-0.032	4.239	-0.551	-0.424	-0.001	-0.028	-0.098	0.000
59	A	129	GLY	0	0.064	0.027	6.122	0.013	0.013	0.000	0.000	0.000	0.000
60	A	130	VAL	0	-0.051	-0.020	7.981	-0.285	-0.285	0.000	0.000	0.000	0.000
61	A	131	VAL	0	0.011	0.009	10.931	0.095	0.095	0.000	0.000	0.000	0.000
62	A	132	LEU	0	0.005	0.005	14.052	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	133	PHE	0	0.027	-0.004	17.594	0.016	0.016	0.000	0.000	0.000	0.000
64	A	134	GLY	0	-0.030	-0.020	21.218	0.018	0.018	0.000	0.000	0.000	0.000
65	A	135	SER	0	-0.010	-0.039	22.798	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	136	GLU	-1	-0.954	-0.966	25.098	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	137	HIS	1	0.853	0.906	21.494	0.193	0.193	0.000	0.000	0.000	0.000
68	A	138	SER	0	-0.020	-0.040	23.173	0.027	0.027	0.000	0.000	0.000	0.000
69	A	139	GLN	0	0.040	-0.002	23.382	0.008	0.008	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.801	0.893	23.052	0.100	0.100	0.000	0.000	0.000	0.000
71	A	141	THR	0	0.010	0.007	18.107	0.010	0.010	0.000	0.000	0.000	0.000
72	A	142	HIS	0	0.037	0.016	18.794	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	143	GLN	0	0.018	-0.011	19.468	0.001	0.001	0.000	0.000	0.000	0.000
74	A	144	LEU	0	0.010	0.024	16.483	0.029	0.029	0.000	0.000	0.000	0.000
75	A	145	LEU	0	0.031	0.035	13.240	0.037	0.037	0.000	0.000	0.000	0.000
76	A	146	GLU	-1	-0.812	-0.876	15.328	0.033	0.033	0.000	0.000	0.000	0.000
77	A	147	ALA	0	-0.031	-0.005	16.743	0.020	0.020	0.000	0.000	0.000	0.000
78	A	148	SER	0	-0.087	-0.070	11.955	0.041	0.041	0.000	0.000	0.000	0.000
79	A	149	ASN	0	-0.029	-0.011	12.031	0.045	0.045	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.017	0.006	8.493	0.062	0.062	0.000	0.000	0.000	0.000
81	A	151	PRO	0	0.020	0.020	9.055	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	152	VAL	0	0.027	0.006	11.177	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	153	LEU	0	-0.017	-0.007	13.944	0.028	0.028	0.000	0.000	0.000	0.000
84	A	154	GLU	-1	-0.730	-0.845	15.895	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.019	-0.005	19.169	0.022	0.022	0.000	0.000	0.000	0.000
86	A	156	ALA	0	-0.001	-0.009	20.974	0.007	0.007	0.000	0.000	0.000	0.000
87	A	157	GLU	-1	-0.827	-0.893	24.349	-0.143	-0.143	0.000	0.000	0.000	0.000
88	A	158	LEU	0	0.005	0.000	26.456	0.015	0.015	0.000	0.000	0.000	0.000
89	A	159	SER	0	-0.005	0.024	22.944	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	160	SER	0	-0.027	-0.040	22.154	0.025	0.025	0.000	0.000	0.000	0.000
91	A	161	LYS	1	0.781	0.889	20.834	0.052	0.052	0.000	0.000	0.000	0.000
92	A	162	ALA	0	-0.035	-0.016	23.181	0.016	0.016	0.000	0.000	0.000	0.000
93	A	163	SER	0	-0.036	-0.031	20.045	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	164	TYR	0	-0.068	-0.045	16.742	0.008	0.008	0.000	0.000	0.000	0.000
95	A	165	LEU	0	0.012	0.014	15.008	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	166	ASN	0	-0.054	-0.051	18.177	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	167	ILE	0	-0.009	-0.001	18.694	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	168	GLY	0	0.046	0.027	21.849	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	169	VAL	0	-0.042	-0.020	25.244	0.003	0.003	0.000	0.000	0.000	0.000
100	A	170	ASP	-1	-0.720	-0.844	28.711	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	171	HIS	0	0.065	0.028	29.413	0.010	0.010	0.000	0.000	0.000	0.000
102	A	172	PHE	0	-0.003	0.021	33.687	0.004	0.004	0.000	0.000	0.000	0.000
103	A	173	GLU	-1	-0.886	-0.957	35.638	-0.098	-0.098	0.000	0.000	0.000	0.000
104	A	174	VAL	0	-0.031	-0.010	32.737	0.000	0.000	0.000	0.000	0.000	0.000
105	A	175	GLY	0	0.022	0.003	36.127	0.001	0.001	0.000	0.000	0.000	0.000
106	A	176	LYS	1	0.809	0.899	39.018	0.083	0.083	0.000	0.000	0.000	0.000
107	A	177	ALA	0	-0.012	-0.005	39.125	0.004	0.004	0.000	0.000	0.000	0.000
108	A	178	CYS	0	-0.071	-0.030	38.702	0.000	0.000	0.000	0.000	0.000	0.000
109	A	179	THR	0	0.017	0.008	41.797	0.004	0.004	0.000	0.000	0.000	0.000
110	A	180	ARG	1	0.886	0.918	42.409	0.093	0.093	0.000	0.000	0.000	0.000
111	A	181	HIS	0	0.025	0.014	44.231	0.004	0.004	0.000	0.000	0.000	0.000
112	A	182	LEU	0	-0.027	-0.018	45.872	0.003	0.003	0.000	0.000	0.000	0.000
113	A	183	ILE	0	0.010	0.013	48.286	0.004	0.004	0.000	0.000	0.000	0.000
114	A	184	GLU	-1	-0.858	-0.910	46.880	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	185	GLN	0	-0.084	-0.031	49.310	0.003	0.003	0.000	0.000	0.000	0.000
116	A	186	GLY	0	-0.001	0.005	51.640	0.001	0.001	0.000	0.000	0.000	0.000
117	A	187	PHE	0	-0.016	-0.009	51.464	0.002	0.002	0.000	0.000	0.000	0.000
118	A	188	LYS	1	0.908	0.934	51.871	0.063	0.063	0.000	0.000	0.000	0.000
119	A	189	ASN	0	-0.046	-0.021	53.480	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	190	VAL	0	0.021	-0.001	47.421	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	191	GLY	0	0.069	0.035	49.171	0.002	0.002	0.000	0.000	0.000	0.000
122	A	192	PHE	0	-0.031	-0.027	39.693	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	193	ILE	0	0.019	0.007	43.314	0.003	0.003	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.016	-0.028	40.078	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	195	ALA	0	0.004	0.007	37.521	0.005	0.005	0.000	0.000	0.000	0.000
126	A	196	ARG	1	0.845	0.905	31.250	0.194	0.194	0.000	0.000	0.000	0.000
127	A	197	GLY	0	0.034	0.010	34.868	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	198	ASN	0	-0.042	-0.039	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	HIS	0	0.050	0.043	28.100	0.011	0.011	0.000	0.000	0.000	0.000
130	A	200	SER	0	-0.029	-0.031	30.765	0.004	0.004	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.016	-0.011	30.946	0.007	0.007	0.000	0.000	0.000	0.000
132	A	202	LEU	0	0.024	0.017	32.913	0.007	0.007	0.000	0.000	0.000	0.000
133	A	203	GLN	0	0.017	0.005	35.499	0.008	0.008	0.000	0.000	0.000	0.000
134	A	204	ARG	1	0.870	0.906	32.722	0.121	0.121	0.000	0.000	0.000	0.000
135	A	205	GLN	0	-0.017	-0.023	34.177	0.009	0.009	0.000	0.000	0.000	0.000
136	A	206	LEU	0	-0.024	-0.002	38.151	0.004	0.004	0.000	0.000	0.000	0.000
137	A	207	HIS	0	0.024	0.005	39.397	0.003	0.003	0.000	0.000	0.000	0.000
138	A	208	GLY	0	0.026	0.022	40.257	0.005	0.005	0.000	0.000	0.000	0.000
139	A	209	TRP	0	-0.044	-0.043	41.156	0.003	0.003	0.000	0.000	0.000	0.000
140	A	210	GLN	0	0.010	0.002	44.047	0.002	0.002	0.000	0.000	0.000	0.000
141	A	211	SER	0	-0.040	-0.014	43.582	0.004	0.004	0.000	0.000	0.000	0.000
142	A	212	ALA	0	0.031	0.007	44.717	0.004	0.004	0.000	0.000	0.000	0.000
143	A	213	MET	0	-0.020	0.008	46.475	0.002	0.002	0.000	0.000	0.000	0.000
144	A	214	ILE	0	0.038	0.019	48.798	0.003	0.003	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.905	-0.930	46.587	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	216	ASN	0	-0.100	-0.063	49.444	0.003	0.003	0.000	0.000	0.000	0.000
147	A	217	TYR	0	-0.045	-0.021	52.741	0.002	0.002	0.000	0.000	0.000	0.000
148	A	218	LEU	0	-0.034	-0.008	51.701	0.001	0.001	0.000	0.000	0.000	0.000
149	A	219	THR	0	0.037	0.009	52.709	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	220	PRO	0	-0.049	-0.003	48.662	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	221	ASP	-1	-0.872	-0.942	50.209	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	222	HIS	0	-0.064	-0.046	51.231	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	223	PHE	0	-0.021	-0.008	45.235	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	224	LEU	0	-0.011	-0.010	46.196	0.003	0.003	0.000	0.000	0.000	0.000
155	A	225	THR	0	-0.020	-0.008	41.441	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	226	THR	0	-0.033	-0.025	41.340	0.003	0.003	0.000	0.000	0.000	0.000
157	A	227	HIS	0	0.036	0.012	37.408	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	228	GLU	-1	-0.881	-0.911	36.317	-0.121	-0.121	0.000	0.000	0.000	0.000
159	A	229	ALA	0	0.006	-0.004	34.648	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	230	PRO	0	-0.016	-0.002	34.447	0.010	0.010	0.000	0.000	0.000	0.000
161	A	231	SER	0	0.038	0.005	37.416	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	232	SER	0	0.049	0.018	40.161	0.004	0.004	0.000	0.000	0.000	0.000
163	A	233	GLN	0	-0.014	-0.011	43.121	0.002	0.002	0.000	0.000	0.000	0.000
164	A	234	LEU	0	0.035	0.013	41.120	0.005	0.005	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.028	0.006	43.760	0.004	0.004	0.000	0.000	0.000	0.000
166	A	236	ALA	0	-0.027	-0.010	45.000	0.005	0.005	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.819	-0.909	48.066	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	238	GLY	0	0.009	0.007	47.406	0.005	0.005	0.000	0.000	0.000	0.000
169	A	239	LEU	0	0.007	0.002	48.413	0.004	0.004	0.000	0.000	0.000	0.000
170	A	240	ALA	0	-0.028	-0.016	50.496	0.004	0.004	0.000	0.000	0.000	0.000
171	A	241	LYS	1	0.836	0.901	50.851	0.085	0.085	0.000	0.000	0.000	0.000
172	A	242	LEU	0	-0.014	0.003	48.590	0.004	0.004	0.000	0.000	0.000	0.000
173	A	243	LEU	0	-0.002	-0.002	53.044	0.003	0.003	0.000	0.000	0.000	0.000
174	A	244	LEU	0	-0.054	-0.016	55.836	0.003	0.003	0.000	0.000	0.000	0.000
175	A	245	ARG	1	0.865	0.946	55.225	0.064	0.064	0.000	0.000	0.000	0.000
176	A	246	ASP	-1	-0.730	-0.837	56.547	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	247	SER	0	0.006	0.001	57.248	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	248	SER	0	-0.064	-0.050	59.311	0.000	0.000	0.000	0.000	0.000	0.000
179	A	249	LEU	0	-0.030	-0.011	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	250	ASN	0	0.014	-0.002	54.311	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	251	ALA	0	0.011	0.013	49.431	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	252	LEU	0	-0.032	0.001	45.929	0.001	0.001	0.000	0.000	0.000	0.000
183	A	253	VAL	0	0.023	0.009	41.825	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	254	CYS	0	-0.033	0.004	40.975	0.003	0.003	0.000	0.000	0.000	0.000
185	A	255	SER	0	0.061	0.024	36.875	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	256	HIS	1	0.857	0.917	31.910	0.174	0.174	0.000	0.000	0.000	0.000
187	A	257	GLU	-1	-0.733	-0.847	34.973	-0.188	-0.188	0.000	0.000	0.000	0.000
188	A	258	GLU	-1	-0.798	-0.896	34.994	-0.184	-0.184	0.000	0.000	0.000	0.000
189	A	259	ILE	0	-0.019	0.007	38.890	0.007	0.007	0.000	0.000	0.000	0.000
190	A	260	ALA	0	0.060	0.020	41.060	0.007	0.007	0.000	0.000	0.000	0.000
191	A	261	ILE	0	-0.007	-0.002	40.210	0.006	0.006	0.000	0.000	0.000	0.000
192	A	262	GLY	0	-0.001	-0.011	43.201	0.005	0.005	0.000	0.000	0.000	0.000
193	A	263	ALA	0	-0.015	0.002	45.270	0.006	0.006	0.000	0.000	0.000	0.000
194	A	264	LEU	0	0.048	0.022	44.469	0.005	0.005	0.000	0.000	0.000	0.000
195	A	265	PHE	0	-0.017	-0.010	44.388	0.004	0.004	0.000	0.000	0.000	0.000
196	A	266	GLU	-1	-0.815	-0.873	49.184	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	267	CYS	0	-0.066	-0.021	50.583	0.004	0.004	0.000	0.000	0.000	0.000
198	A	268	HIS	0	-0.022	-0.022	49.340	0.007	0.007	0.000	0.000	0.000	0.000
199	A	269	ARG	1	0.840	0.914	50.441	0.095	0.095	0.000	0.000	0.000	0.000
200	A	270	ARG	1	0.837	0.903	54.756	0.080	0.080	0.000	0.000	0.000	0.000
201	A	271	VAL	0	-0.042	-0.012	56.915	0.003	0.003	0.000	0.000	0.000	0.000
202	A	272	LEU	0	-0.013	0.010	54.728	0.002	0.002	0.000	0.000	0.000	0.000
203	A	273	LYS	1	0.828	0.888	54.817	0.066	0.066	0.000	0.000	0.000	0.000
204	A	274	VAL	0	0.033	0.036	49.338	0.000	0.000	0.000	0.000	0.000	0.000
205	A	275	PRO	0	-0.047	-0.044	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	276	THR	0	-0.064	-0.061	52.572	0.001	0.001	0.000	0.000	0.000	0.000
207	A	277	ASP	-1	-0.793	-0.845	55.795	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	278	ILE	0	-0.001	-0.002	50.752	0.001	0.001	0.000	0.000	0.000	0.000
209	A	279	ALA	0	0.017	0.024	49.657	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	280	ILE	0	-0.015	-0.027	44.649	0.000	0.000	0.000	0.000	0.000	0.000
211	A	281	ILE	0	-0.050	0.010	41.260	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	282	CYS	0	-0.066	-0.005	37.714	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	283	LEU	0	0.052	0.010	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	284	GLU	-1	-0.821	-0.903	29.428	-0.247	-0.247	0.000	0.000	0.000	0.000
215	A	285	GLY	0	0.001	-0.007	33.891	0.000	0.000	0.000	0.000	0.000	0.000
216	A	286	SER	0	-0.029	-0.057	31.987	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	287	SER	0	0.037	0.007	32.700	0.013	0.013	0.000	0.000	0.000	0.000
218	A	288	MET	0	-0.012	0.003	34.949	0.013	0.013	0.000	0.000	0.000	0.000
219	A	289	GLY	0	0.046	0.020	37.132	0.011	0.011	0.000	0.000	0.000	0.000
220	A	290	GLU	-1	-0.823	-0.899	35.865	-0.170	-0.170	0.000	0.000	0.000	0.000
221	A	291	HIS	0	-0.024	-0.014	37.313	0.013	0.013	0.000	0.000	0.000	0.000
222	A	292	ALA	0	-0.007	0.020	41.082	0.003	0.003	0.000	0.000	0.000	0.000
223	A	293	TYR	0	-0.006	0.005	43.172	0.003	0.003	0.000	0.000	0.000	0.000
224	A	294	PRO	0	0.031	-0.006	46.991	0.002	0.002	0.000	0.000	0.000	0.000
225	A	295	SER	0	0.000	0.018	43.115	0.000	0.000	0.000	0.000	0.000	0.000
226	A	296	LEU	0	0.008	0.005	40.462	0.005	0.005	0.000	0.000	0.000	0.000
227	A	297	THR	0	-0.012	-0.003	41.117	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	298	SER	0	-0.018	-0.018	36.437	0.000	0.000	0.000	0.000	0.000	0.000
229	A	299	ALA	0	0.048	0.043	35.014	0.001	0.001	0.000	0.000	0.000	0.000
230	A	300	GLU	-1	-0.784	-0.863	32.132	-0.206	-0.206	0.000	0.000	0.000	0.000
231	A	301	PHE	0	0.044	0.026	27.867	0.005	0.005	0.000	0.000	0.000	0.000
232	A	302	ASP	-1	-0.789	-0.893	25.444	-0.300	-0.300	0.000	0.000	0.000	0.000
233	A	303	TYR	0	0.004	-0.029	23.870	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	304	GLU	-1	-0.798	-0.900	21.406	-0.396	-0.396	0.000	0.000	0.000	0.000
235	A	305	ARG	1	0.860	0.942	20.443	0.230	0.230	0.000	0.000	0.000	0.000
236	A	306	MET	0	-0.020	0.000	20.390	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	307	GLY	0	0.023	0.009	17.634	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	308	THR	0	-0.039	-0.032	16.066	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	309	LYS	1	0.797	0.884	15.829	0.267	0.267	0.000	0.000	0.000	0.000
240	A	310	ALA	0	0.010	0.004	15.537	0.035	0.035	0.000	0.000	0.000	0.000
241	A	311	ALA	0	0.008	0.006	11.731	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	312	GLU	-1	-0.860	-0.929	11.819	-0.376	-0.376	0.000	0.000	0.000	0.000
243	A	313	LYS	1	0.788	0.897	13.697	0.280	0.280	0.000	0.000	0.000	0.000
244	A	314	LEU	0	-0.005	0.002	9.572	0.054	0.054	0.000	0.000	0.000	0.000
245	A	315	LEU	0	-0.004	-0.021	7.201	0.067	0.067	0.000	0.000	0.000	0.000
246	A	316	HIS	0	-0.062	-0.013	10.153	0.125	0.125	0.000	0.000	0.000	0.000
247	A	317	ALA	0	0.024	0.013	12.435	0.083	0.083	0.000	0.000	0.000	0.000
248	A	318	ILE	0	-0.071	-0.030	6.133	0.087	0.087	0.000	0.000	0.000	0.000
249	A	319	LYS	1	0.871	0.923	9.519	-0.437	-0.437	0.000	0.000	0.000	0.000
250	A	320	GLY	0	0.017	0.022	11.647	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	321	GLU	-1	-0.921	-0.949	15.008	0.109	0.109	0.000	0.000	0.000	0.000
252	A	322	PRO	0	0.010	0.012	16.704	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.844	-0.932	18.546	-0.226	-0.226	0.000	0.000	0.000	0.000
254	A	324	GLU	-1	-0.754	-0.877	19.615	-0.199	-0.199	0.000	0.000	0.000	0.000
255	A	325	ARG	1	0.818	0.902	22.212	0.218	0.218	0.000	0.000	0.000	0.000
256	A	326	PRO	0	0.037	0.023	24.357	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	327	THR	0	0.007	-0.002	25.558	0.009	0.009	0.000	0.000	0.000	0.000
258	A	328	SER	0	0.021	0.031	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	329	MET	0	-0.069	-0.019	25.074	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	330	GLY	0	0.026	0.006	27.107	0.013	0.013	0.000	0.000	0.000	0.000
261	A	331	PHE	0	-0.046	-0.024	29.648	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	332	LYS	1	0.816	0.887	30.422	0.239	0.239	0.000	0.000	0.000	0.000
263	A	333	LEU	0	0.011	-0.003	34.976	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	334	LYS	1	0.782	0.865	34.791	0.192	0.192	0.000	0.000	0.000	0.000
265	A	335	ARG	1	0.928	0.961	39.404	0.109	0.109	0.000	0.000	0.000	0.000
266	A	336	ARG	1	0.741	0.845	36.685	0.159	0.159	0.000	0.000	0.000	0.000
267	A	337	ALA	0	0.053	0.018	44.409	0.004	0.004	0.000	0.000	0.000	0.000
268	A	338	SER	0	-0.020	-0.008	45.641	0.003	0.003	0.000	0.000	0.000	0.000
269	A	339	THR	0	-0.021	-0.011	46.425	0.001	0.001	0.000	0.000	0.000	0.000
270	A	340	ALA	0	0.049	0.048	48.659	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:TYR)