FMO DATABASE

FMODB ID: 8N92Y

Calculation Name: 1P2F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P2F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXY0

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

Apendix: None

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2653193.772167
FMO2-HF: Nuclear repulsion	2565871.261719
FMO2-HF: Total energy	-87322.510447
FMO2-MP2: Total energy	-87580.046986

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.137	-6.566	9.194	-3.915	-7.849	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.000

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	3	TRP	0	0.059	0.034	2.660	-5.795	-1.979	1.313	-2.307	-2.821	-0.019
4	A	4	LYS	1	0.917	0.954	2.204	0.363	0.235	2.650	-0.517	-2.005	0.004
5	A	5	ILE	0	0.002	-0.004	5.491	0.359	0.359	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.048	0.038	9.263	0.013	0.013	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.038	-0.026	12.052	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.013	0.001	15.656	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.798	-0.930	18.460	-0.205	-0.205	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.846	-0.922	21.903	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.824	-0.896	24.957	-0.172	-0.172	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.981	0.959	23.564	0.115	0.115	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.102	-0.048	23.844	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.016	0.008	21.470	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.002	0.012	18.591	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.928	0.983	19.176	0.191	0.191	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.890	0.945	20.434	0.192	0.192	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.004	16.808	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.006	-0.010	15.698	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.898	-0.967	15.887	-0.395	-0.395	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.773	0.887	17.742	0.390	0.390	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.041	-0.003	13.088	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.009	0.003	12.219	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.086	-0.028	12.152	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.026	-0.015	9.752	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.003	-0.002	7.308	-0.745	-0.745	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.868	0.928	5.903	1.469	1.469	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.021	0.017	8.217	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.882	0.958	9.398	0.531	0.531	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.038	-0.024	12.450	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.053	0.030	13.040	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	-0.016	18.363	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.000	0.006	21.362	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.035	0.001	20.379	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.964	-0.989	19.939	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.953	-0.975	18.802	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.052	-0.036	12.653	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.067	-0.039	15.392	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.010	0.019	17.467	0.033	0.033	0.000	0.000	0.000	0.000
40	A	40	ASH	0	-0.108	-0.087	11.643	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.892	-0.942	12.259	0.117	0.117	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.990	-0.945	7.255	-0.321	-0.321	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.018	-0.010	6.161	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.008	-0.025	5.744	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.058	0.029	2.276	-3.807	-4.924	5.231	-1.091	-3.023	0.001
46	A	46	VAL	0	-0.005	-0.004	7.653	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.011	0.013	10.723	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.036	-0.026	13.399	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.003	0.048	16.309	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.749	-0.838	19.210	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.006	-0.013	22.836	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.074	-0.036	25.444	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.009	0.014	21.573	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.028	-0.026	25.622	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.769	-0.885	24.600	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.001	0.012	23.854	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.020	0.017	26.060	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.057	-0.036	22.784	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.025	-0.035	22.259	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.897	-0.957	23.621	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.030	0.026	18.305	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.062	-0.026	18.839	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.927	0.963	19.189	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.017	0.006	19.550	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.030	-0.003	13.836	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.806	0.886	15.532	0.145	0.145	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.916	-0.944	17.853	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.065	-0.031	15.230	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.884	0.942	10.845	-0.141	-0.141	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.043	0.028	13.390	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.924	-0.968	9.742	0.286	0.286	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.086	-0.032	10.660	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.003	0.001	10.418	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.018	0.000	13.506	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.068	-0.025	16.222	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.024	0.008	18.436	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.029	-0.010	20.407	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.062	0.021	23.319	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.023	0.002	26.981	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.022	0.001	30.475	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.010	-0.009	30.478	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.866	-0.903	31.600	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.736	-0.880	33.263	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.957	-0.966	33.739	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.016	-0.033	30.717	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.035	-0.014	28.432	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.050	-0.028	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	1.006	1.018	29.300	0.086	0.086	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.003	0.002	25.659	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.057	-0.054	24.859	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.973	-0.981	25.872	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.029	-0.005	23.676	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.020	0.018	21.942	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.006	-0.004	20.075	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.795	-0.881	16.745	-0.184	-0.184	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.768	-0.880	19.472	-0.311	-0.311	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.049	-0.039	21.071	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.011	-0.022	21.221	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.001	0.014	24.101	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.784	0.895	25.372	0.163	0.163	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.007	-0.005	28.334	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.038	0.003	21.849	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.022	0.015	25.111	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.066	0.011	20.964	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.834	-0.906	20.442	-0.463	-0.463	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.020	0.001	20.934	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.028	0.018	17.483	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.008	-0.001	14.960	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.015	-0.009	16.233	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.880	0.929	17.814	0.265	0.265	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.056	0.036	12.112	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.956	0.979	13.062	0.681	0.681	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.763	0.889	14.108	0.305	0.305	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.016	0.014	12.770	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.004	8.140	0.069	0.069	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.948	-0.984	10.567	-1.134	-1.134	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.851	0.921	12.710	0.568	0.568	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.914	-0.935	11.355	-0.438	-0.438	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.853	0.938	14.733	0.386	0.386	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.918	0.952	17.144	0.124	0.124	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.018	-0.006	19.407	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.043	-0.002	22.095	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.015	-0.015	21.640	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.824	-0.919	24.750	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.002	-0.014	25.554	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.021	0.012	28.937	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.876	-0.941	31.256	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.023	0.011	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.889	0.965	29.211	0.071	0.071	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.006	-0.009	28.081	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.705	-0.825	27.141	-0.178	-0.178	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.035	-0.041	24.570	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.100	-0.073	23.351	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.009	0.003	26.124	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.104	-0.043	28.410	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.013	-0.001	30.911	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.002	0.001	31.532	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.001	-0.008	31.496	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.011	-0.001	34.594	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.920	0.937	36.313	0.042	0.042	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.024	0.020	35.616	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.940	0.978	36.633	0.057	0.057	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.886	0.932	35.192	0.103	0.103	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.022	-0.001	37.179	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.022	-0.020	38.743	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.010	-0.013	35.437	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.048	-0.006	38.134	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	LYS	1	1.014	1.006	34.112	0.135	0.135	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.913	0.965	35.261	0.097	0.097	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.838	-0.947	35.573	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.001	0.012	29.705	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.901	-0.962	31.079	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.011	0.001	30.598	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.004	-0.006	31.457	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.009	0.013	25.529	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.030	0.020	25.924	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.049	-0.032	26.880	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.006	-0.005	27.156	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.912	-0.971	22.701	-0.222	-0.222	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.122	-0.053	22.444	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.037	0.018	24.685	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.052	-0.026	24.933	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.950	0.972	20.561	0.144	0.144	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.027	-0.013	27.431	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.018	0.017	28.671	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.043	0.008	31.135	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.878	0.919	34.233	0.046	0.046	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.916	-0.955	35.446	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	169	LYS	1	1.007	1.015	27.178	0.138	0.138	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.020	-0.011	32.148	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.065	-0.036	34.234	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.915	-0.953	33.537	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.083	-0.035	29.481	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.023	-0.020	29.543	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.045	-0.042	34.560	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.907	-0.931	36.117	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.904	-0.934	38.040	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.007	-0.017	41.009	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.011	-0.001	41.137	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.025	-0.011	43.484	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.134	0.032	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.981	0.998	42.687	0.046	0.046	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.034	-0.018	41.948	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.049	0.028	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.857	-0.922	40.302	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.083	-0.047	42.494	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.014	0.016	37.830	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.028	0.018	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.919	0.963	39.598	0.046	0.046	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.903	0.941	41.893	0.067	0.067	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.058	0.038	35.439	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.838	0.885	38.833	0.051	0.051	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.891	0.939	40.499	0.050	0.050	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	0.013	39.743	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.002	0.002	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.804	-0.910	37.839	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.931	-0.959	40.698	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.886	-0.950	43.356	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.042	-0.009	43.305	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.090	-0.053	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.928	0.970	43.234	0.026	0.026	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.031	-0.005	38.693	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.889	0.937	34.330	0.043	0.043	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.029	-0.010	32.371	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.030	0.037	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.919	0.974	34.993	0.041	0.041	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.016	0.006	36.146	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.010	0.009	34.137	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.043	0.007	33.699	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.014	0.015	39.924	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.000	-0.002	36.685	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.018	0.004	35.298	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.032	-0.005	34.323	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.012	0.018	30.004	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.023	0.026	28.584	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.042	-0.031	29.370	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.061	0.030	28.304	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:1:MET)