FMO DATABASE

FMODB ID: R8YN8

Calculation Name: 3MPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MPO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03T33

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3132899.796151
FMO2-HF: Nuclear repulsion	3035827.182395
FMO2-HF: Total energy	-97072.613755
FMO2-MP2: Total energy	-97354.40391

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:3:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
-10.844	-0.165	9.361	-7.324	-12.717	-0.036

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.033

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	5	LEU	0	-0.002	0.011	2.847	-3.175	1.091	0.020	-2.124	-2.163	0.001
4	A	6	ILE	0	0.016	0.015	3.607	-1.537	-0.687	0.035	-0.281	-0.603	-0.001
5	A	7	ALA	0	0.010	0.016	5.314	0.287	0.303	-0.001	0.000	-0.016	0.000
6	A	8	ILE	0	-0.033	-0.025	8.634	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.835	-0.862	11.205	-0.232	-0.232	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.049	-0.019	14.684	0.013	0.013	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.030	-0.017	18.772	0.005	0.005	0.000	0.000	0.000	0.000
10	A	23	GLN	0	0.006	0.002	18.529	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.010	0.000	17.703	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.058	-0.050	13.724	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	26	ILE	0	0.023	0.014	13.965	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.853	-0.911	14.681	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	28	ALA	0	-0.103	-0.054	11.208	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	29	VAL	0	0.058	0.023	10.078	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	30	GLN	0	0.049	0.019	10.723	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.057	-0.021	10.749	0.024	0.024	0.000	0.000	0.000	0.000
19	A	32	ALA	0	0.038	0.020	6.045	0.032	0.032	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.838	0.909	7.647	0.190	0.190	0.000	0.000	0.000	0.000
21	A	34	ALA	0	-0.005	0.015	10.039	0.076	0.076	0.000	0.000	0.000	0.000
22	A	35	GLN	0	-0.133	-0.066	6.544	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	36	GLY	0	-0.011	-0.012	8.860	0.105	0.105	0.000	0.000	0.000	0.000
24	A	37	ILE	0	-0.068	-0.018	3.099	-0.302	0.087	0.032	-0.079	-0.342	0.000
25	A	38	LYS	1	0.812	0.893	6.826	0.154	0.154	0.000	0.000	0.000	0.000
26	A	39	VAL	0	-0.018	-0.012	7.259	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.010	0.005	8.837	0.127	0.127	0.000	0.000	0.000	0.000
28	A	41	LEU	0	0.016	0.007	10.785	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.041	-0.011	12.389	0.020	0.020	0.000	0.000	0.000	0.000
30	A	43	THR	0	0.051	0.025	15.105	0.012	0.012	0.000	0.000	0.000	0.000
31	A	44	GLY	0	0.058	0.028	18.808	0.009	0.009	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.824	0.896	22.170	0.186	0.186	0.000	0.000	0.000	0.000
33	A	46	PRO	0	0.108	0.052	22.622	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.068	0.036	19.888	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.011	-0.010	22.506	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	49	GLY	0	-0.023	-0.008	24.299	0.001	0.001	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.047	-0.029	18.681	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	51	GLN	0	-0.029	-0.017	20.669	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	52	PRO	0	0.013	0.003	22.076	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	53	TYR	0	-0.014	-0.007	18.574	0.004	0.004	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.019	0.009	16.142	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.831	-0.901	18.576	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.071	-0.028	20.349	0.005	0.005	0.000	0.000	0.000	0.000
44	A	57	MET	0	-0.059	-0.033	14.921	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.906	-0.938	15.635	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.024	0.000	12.834	0.010	0.010	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.880	-0.955	16.281	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.053	0.023	17.754	0.002	0.002	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.907	-0.947	19.530	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.860	-0.920	15.540	0.057	0.057	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.006	0.025	12.231	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.027	-0.003	11.906	0.031	0.031	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.022	0.005	13.953	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	67	ILE	0	-0.004	0.018	13.270	0.035	0.035	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.023	-0.018	16.545	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	69	PHE	0	0.012	-0.015	19.926	0.007	0.007	0.000	0.000	0.000	0.000
57	A	70	ASN	0	-0.015	-0.027	19.696	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.064	0.022	18.512	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.041	-0.005	19.238	0.012	0.012	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.051	-0.018	21.034	0.020	0.020	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.031	0.034	16.503	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	75	GLN	0	0.004	0.004	17.886	0.018	0.018	0.000	0.000	0.000	0.000
63	A	76	THR	0	0.039	0.014	17.509	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	77	ILE	0	-0.047	-0.003	16.102	0.004	0.004	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.020	-0.019	19.380	0.000	0.000	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.010	-0.017	21.916	0.008	0.008	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.911	0.973	22.579	0.006	0.006	0.000	0.000	0.000	0.000
68	A	81	VAL	0	0.018	0.004	21.714	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.083	-0.035	17.155	0.014	0.014	0.000	0.000	0.000	0.000
70	A	83	THR	0	-0.021	-0.031	18.594	0.020	0.020	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.026	-0.028	21.442	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	85	HIS	0	-0.042	-0.013	21.081	0.015	0.015	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.004	-0.001	25.444	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	87	LEU	0	-0.083	-0.024	28.639	0.003	0.003	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.006	-0.034	31.962	0.003	0.003	0.000	0.000	0.000	0.000
76	A	89	TYR	0	0.009	-0.024	34.844	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.818	-0.922	37.868	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.772	-0.855	34.894	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	92	TYR	0	0.012	0.017	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	93	ILE	0	-0.014	-0.005	38.026	0.000	0.000	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.833	-0.891	40.108	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.024	-0.018	35.501	0.000	0.000	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.804	-0.868	39.669	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.014	-0.020	41.634	0.001	0.001	0.000	0.000	0.000	0.000
85	A	98	TRP	0	-0.071	-0.040	39.887	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.049	0.029	41.361	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	ARG	1	0.813	0.879	43.261	0.037	0.037	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.868	0.940	46.794	0.035	0.035	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.017	-0.004	43.514	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.863	0.947	46.777	0.035	0.035	0.000	0.000	0.000	0.000
91	A	104	ALA	0	0.027	0.023	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	105	HIS	1	0.757	0.851	41.464	0.051	0.051	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.017	-0.001	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	GLN	0	0.019	0.035	32.912	0.007	0.007	0.000	0.000	0.000	0.000
95	A	108	ILE	0	0.007	0.006	33.603	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	109	GLH	0	-0.078	-0.075	29.068	0.003	0.003	0.000	0.000	0.000	0.000
97	A	110	THR	0	-0.019	-0.007	29.702	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.016	-0.009	25.835	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	ASP	-1	-0.876	-0.929	27.470	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.031	-0.035	30.347	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.017	0.017	32.117	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	TYR	0	0.009	-0.006	34.120	0.004	0.004	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.010	-0.036	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.064	0.044	39.998	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	ASN	0	-0.074	-0.044	42.262	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.946	0.956	44.601	0.031	0.031	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.911	-0.932	47.446	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	121	ILE	0	-0.014	-0.021	41.155	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.015	0.015	40.254	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.052	0.014	40.727	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	TYR	0	0.015	-0.004	36.879	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	THR	0	0.021	0.011	36.128	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	126	ILE	0	-0.015	-0.005	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	ALA	0	-0.023	-0.005	35.565	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.809	-0.896	29.712	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.060	-0.045	31.842	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.010	-0.007	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.055	-0.031	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	VAL	0	-0.028	-0.016	26.746	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.932	0.981	27.474	0.098	0.098	0.000	0.000	0.000	0.000
121	A	134	MET	0	-0.018	0.035	27.976	0.003	0.003	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.024	0.018	31.340	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	ILE	0	0.029	0.001	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	137	GLN	0	-0.022	0.013	37.328	0.005	0.005	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.076	-0.058	39.311	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.926	0.962	41.051	0.038	0.038	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.784	-0.866	43.440	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	141	VAL	0	0.044	0.006	43.257	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.069	-0.039	44.235	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.961	-0.980	44.837	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	144	THR	0	-0.055	-0.020	38.643	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.043	0.037	38.280	0.001	0.001	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.886	0.915	38.329	0.024	0.024	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.954	-0.963	36.337	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.004	0.008	33.940	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	THR	0	-0.020	-0.002	27.481	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.011	-0.001	30.018	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	SER	0	0.051	0.025	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.803	0.901	25.948	0.118	0.118	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.012	0.018	29.284	0.006	0.006	0.000	0.000	0.000	0.000
141	A	154	MET	0	-0.002	0.000	30.669	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	155	PHE	0	0.022	0.015	34.164	0.004	0.004	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.033	-0.011	36.040	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.774	-0.899	37.709	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	158	TYR	0	0.025	0.011	39.821	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	159	PRO	0	0.064	0.029	39.401	0.002	0.002	0.000	0.000	0.000	0.000
147	A	160	GLN	0	0.022	0.020	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	161	VAL	0	-0.018	-0.009	43.116	0.001	0.001	0.000	0.000	0.000	0.000
149	A	162	ILE	0	-0.004	0.016	37.210	0.001	0.001	0.000	0.000	0.000	0.000
150	A	163	GLU	-1	-0.789	-0.886	38.968	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	164	GLN	0	-0.011	0.010	41.739	0.002	0.002	0.000	0.000	0.000	0.000
152	A	165	VAL	0	0.016	0.007	39.162	0.002	0.002	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.832	0.895	36.579	0.072	0.072	0.000	0.000	0.000	0.000
154	A	167	ALA	0	-0.076	-0.036	39.717	0.000	0.000	0.000	0.000	0.000	0.000
155	A	168	ASN	0	-0.075	-0.048	42.771	0.004	0.004	0.000	0.000	0.000	0.000
156	A	169	MET	0	-0.014	0.016	37.019	0.002	0.002	0.000	0.000	0.000	0.000
157	A	170	PRO	0	0.017	0.015	40.748	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	GLN	0	-0.042	-0.041	37.633	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.800	-0.909	38.890	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	173	PHE	0	0.015	-0.006	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	LYS	1	0.827	0.922	34.981	0.054	0.054	0.000	0.000	0.000	0.000
162	A	175	ASP	-1	-0.850	-0.898	33.949	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.708	0.838	33.723	0.042	0.042	0.000	0.000	0.000	0.000
164	A	177	PHE	0	-0.061	-0.030	31.445	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.007	0.014	26.712	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.009	-0.017	29.687	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	VAL	0	0.020	0.018	27.005	0.000	0.000	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.031	-0.029	30.459	0.001	0.001	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.039	-0.032	28.023	0.000	0.000	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.017	0.005	29.574	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	184	PRO	0	-0.014	-0.014	32.382	0.004	0.004	0.000	0.000	0.000	0.000
172	A	185	TYR	0	0.014	-0.002	32.307	0.004	0.004	0.000	0.000	0.000	0.000
173	A	186	PHE	0	0.027	0.013	30.721	0.005	0.005	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.007	-0.002	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.835	-0.887	27.312	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	189	VAL	0	-0.002	-0.010	31.146	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	MET	0	0.021	0.023	25.700	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.041	0.001	26.308	0.004	0.004	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.924	0.961	26.885	0.053	0.053	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.844	0.927	24.748	0.058	0.058	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.068	0.026	22.176	0.006	0.006	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.004	0.025	18.907	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	196	LYS	1	0.835	0.890	15.174	0.293	0.293	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.018	-0.007	13.861	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	198	GLY	0	-0.042	-0.026	14.409	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.011	-0.033	16.868	0.017	0.017	0.000	0.000	0.000	0.000
187	A	200	LEU	0	0.012	0.015	8.881	0.018	0.018	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.034	0.013	12.341	0.002	0.002	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.839	-0.885	13.706	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.032	-0.025	12.140	0.030	0.030	0.000	0.000	0.000	0.000
191	A	204	VAL	0	-0.007	-0.006	8.901	0.016	0.016	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.885	-0.939	11.521	0.120	0.120	0.000	0.000	0.000	0.000
193	A	206	GLN	0	-0.108	-0.057	14.007	0.033	0.033	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.071	-0.024	11.000	0.011	0.011	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.042	-0.006	11.951	0.081	0.081	0.000	0.000	0.000	0.000
196	A	209	LEU	0	-0.087	-0.037	6.555	0.193	0.193	0.000	0.000	0.000	0.000
197	A	210	THR	0	0.036	0.006	7.539	-0.209	-0.209	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.080	0.044	6.814	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.938	-0.974	5.584	-0.387	-0.387	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.845	-0.917	2.752	3.170	4.229	0.249	-0.351	-0.958	-0.001
201	A	214	VAL	0	-0.033	-0.028	2.450	-5.488	-2.768	2.964	-2.949	-2.735	-0.033
202	A	215	MET	0	-0.036	-0.005	2.378	-2.672	-1.013	2.924	-0.979	-3.604	-0.002
203	A	216	THR	0	-0.007	-0.020	4.353	0.233	0.309	0.000	-0.021	-0.055	0.000
204	A	217	LEU	0	0.036	0.036	7.956	0.026	0.026	0.000	0.000	0.000	0.000
205	A	218	GLY	0	-0.036	-0.097	10.374	0.085	0.085	0.000	0.000	0.000	0.000
206	A	219	ASP	-1	-0.779	-0.895	13.800	-0.265	-0.265	0.000	0.000	0.000	0.000
207	A	220	GLN	0	0.004	-0.019	15.375	0.055	0.055	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.034	0.015	18.503	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	222	ASN	0	-0.045	-0.017	20.185	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.714	-0.855	14.655	-0.336	-0.336	0.000	0.000	0.000	0.000
211	A	224	LEU	0	0.010	0.022	14.756	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.035	-0.035	15.160	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	226	MET	0	0.012	0.009	11.871	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.065	-0.003	10.365	-0.089	-0.089	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.939	0.967	10.276	0.182	0.182	0.000	0.000	0.000	0.000
216	A	229	TYR	0	-0.017	0.012	9.226	0.004	0.004	0.000	0.000	0.000	0.000
217	A	230	ALA	0	-0.002	0.002	6.569	0.010	0.010	0.000	0.000	0.000	0.000
218	A	231	GLY	0	0.061	0.037	5.771	0.133	0.133	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.044	-0.031	2.387	-0.043	-0.477	3.139	-0.523	-2.181	0.000
220	A	233	GLY	0	0.050	0.027	4.424	-0.279	-0.201	-0.001	-0.017	-0.060	0.000
221	A	234	VAL	0	-0.063	-0.019	6.010	0.108	0.108	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.041	0.022	8.894	0.012	0.012	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.100	-0.078	12.555	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	237	GLY	0	0.011	0.000	14.786	0.025	0.025	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.058	-0.039	18.572	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.005	0.011	18.820	0.017	0.017	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.011	0.023	19.288	0.004	0.004	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.853	-0.939	19.388	-0.191	-0.191	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.891	-0.941	20.584	-0.167	-0.167	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.044	-0.028	14.783	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.817	0.885	15.232	0.197	0.197	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.967	-0.979	15.345	-0.167	-0.167	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.062	-0.031	14.577	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.033	-0.002	11.439	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	248	GLN	0	0.031	0.018	7.556	0.036	0.036	0.000	0.000	0.000	0.000
236	A	249	ALA	0	-0.037	-0.021	8.471	0.021	0.021	0.000	0.000	0.000	0.000
237	A	250	VAL	0	-0.022	-0.006	10.492	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	251	THR	0	0.006	0.004	11.105	0.009	0.009	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.017	-0.001	13.773	0.013	0.013	0.000	0.000	0.000	0.000
240	A	253	THR	0	0.027	0.019	17.344	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	254	ASN	0	-0.093	-0.064	18.497	0.034	0.034	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.003	-0.003	20.477	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.802	-0.899	20.430	-0.181	-0.181	0.000	0.000	0.000	0.000
244	A	257	ASN	0	-0.027	-0.026	16.200	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.085	0.023	14.950	0.022	0.022	0.000	0.000	0.000	0.000
246	A	259	VAL	0	0.066	0.035	10.964	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	260	ALA	0	0.034	0.002	10.383	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.125	-0.041	10.892	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	262	ALA	0	0.051	0.031	8.056	0.011	0.011	0.000	0.000	0.000	0.000
250	A	263	ILE	0	-0.067	-0.018	6.361	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	264	ARG	1	0.963	0.994	6.630	0.266	0.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)