FMO DATABASE

FMODB ID: 943K2

Calculation Name: 5D93-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D93

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BND5

Base Structure: X-ray

Registration Date: 2023-09-20

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2918113.153087
FMO2-HF: Nuclear repulsion	2824799.8993
FMO2-HF: Total energy	-93313.253787
FMO2-MP2: Total energy	-93585.543519

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:35:MET)

Summations of interaction energy for fragment #1(A:35: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.
-9.083	-3.018	3.935	-3.359	-6.643	-0.026

Interaction energy analysis for fragmet #1(A:35:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.019

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	37	VAL	0	0.031	0.014	2.555	-5.839	-2.272	2.129	-2.390	-3.306	-0.019
4	A	38	LEU	0	0.030	0.024	2.900	0.462	1.274	0.262	0.122	-1.198	0.000
5	A	39	TYR	0	-0.071	-0.056	4.473	0.665	0.771	-0.001	-0.013	-0.092	0.000
6	A	40	SER	0	-0.024	-0.023	7.375	-0.273	-0.273	0.000	0.000	0.000	0.000
7	A	41	SER	0	0.066	0.017	9.778	0.109	0.109	0.000	0.000	0.000	0.000
8	A	42	SER	0	-0.038	-0.027	11.851	0.135	0.135	0.000	0.000	0.000	0.000
9	A	43	ASP	-1	-0.832	-0.891	10.532	-0.943	-0.943	0.000	0.000	0.000	0.000
10	A	44	PRO	0	-0.048	-0.022	13.894	0.003	0.003	0.000	0.000	0.000	0.000
11	A	45	LEU	0	-0.033	-0.018	11.729	0.048	0.048	0.000	0.000	0.000	0.000
12	A	46	THR	0	-0.018	-0.017	14.924	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.020	-0.018	9.814	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.024	-0.009	12.347	0.088	0.088	0.000	0.000	0.000	0.000
15	A	49	ASP	-1	-0.820	-0.879	12.196	-0.675	-0.675	0.000	0.000	0.000	0.000
16	A	50	ALA	0	0.013	-0.019	14.261	0.066	0.066	0.000	0.000	0.000	0.000
17	A	51	ASP	-1	-0.935	-0.952	17.164	-0.285	-0.285	0.000	0.000	0.000	0.000
18	A	52	SER	0	-0.021	-0.053	16.532	0.022	0.022	0.000	0.000	0.000	0.000
19	A	53	VAL	0	-0.011	0.002	16.893	0.030	0.030	0.000	0.000	0.000	0.000
20	A	54	ARG	1	0.845	0.888	18.739	0.234	0.234	0.000	0.000	0.000	0.000
21	A	55	PRO	0	-0.008	-0.005	21.770	0.017	0.017	0.000	0.000	0.000	0.000
22	A	56	THR	0	-0.010	0.005	19.468	0.003	0.003	0.000	0.000	0.000	0.000
23	A	57	VAL	0	-0.038	-0.019	20.399	0.014	0.014	0.000	0.000	0.000	0.000
24	A	58	LEU	0	-0.052	-0.012	23.375	0.022	0.022	0.000	0.000	0.000	0.000
25	A	59	GLY	0	-0.035	-0.024	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	60	SER	0	0.009	0.012	24.989	0.010	0.010	0.000	0.000	0.000	0.000
27	A	61	SER	0	0.023	0.011	27.805	0.005	0.005	0.000	0.000	0.000	0.000
28	A	62	SER	0	-0.025	-0.010	24.866	0.007	0.007	0.000	0.000	0.000	0.000
29	A	63	ALA	0	0.019	0.015	26.155	0.000	0.000	0.000	0.000	0.000	0.000
30	A	64	TRP	0	-0.013	-0.018	19.147	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	65	ALA	0	0.008	0.003	19.659	0.026	0.026	0.000	0.000	0.000	0.000
32	A	66	VAL	0	0.008	0.009	15.058	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	67	GLU	-1	-0.825	-0.891	10.814	-0.487	-0.487	0.000	0.000	0.000	0.000
34	A	68	PHE	0	0.040	0.011	12.419	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	69	PHE	0	0.013	-0.019	5.003	0.166	0.166	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.047	0.020	7.511	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	71	SER	0	0.007	-0.037	2.227	-2.531	-1.389	1.545	-1.016	-1.670	-0.007
38	A	72	TRP	0	0.006	0.011	4.178	1.068	1.437	0.001	-0.060	-0.311	0.000
39	A	73	CYS	0	-0.048	0.014	6.745	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	74	GLY	0	0.016	0.007	9.141	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	75	HIS	0	0.038	0.001	11.235	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	77	ILE	0	0.003	0.007	6.089	-0.183	-0.183	0.000	0.000	0.000	0.000
43	A	78	ALA	0	-0.021	-0.014	8.388	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	79	PHE	0	-0.025	-0.002	11.661	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	80	ALA	0	0.056	0.030	8.175	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	81	PRO	0	-0.021	-0.012	10.186	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	82	THR	0	0.031	0.014	12.405	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	83	TRP	0	0.016	-0.004	12.028	0.058	0.058	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.863	0.933	7.955	1.203	1.203	0.000	0.000	0.000	0.000
50	A	85	GLU	-1	-0.944	-0.959	13.681	-0.180	-0.180	0.000	0.000	0.000	0.000
51	A	86	LEU	0	0.004	-0.007	16.904	0.022	0.022	0.000	0.000	0.000	0.000
52	A	87	ALA	0	0.017	0.008	15.874	0.021	0.021	0.000	0.000	0.000	0.000
53	A	88	ASN	0	-0.058	-0.041	16.165	0.043	0.043	0.000	0.000	0.000	0.000
54	A	89	ASP	-1	-0.778	-0.845	19.341	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	90	VAL	0	0.023	0.021	20.799	0.023	0.023	0.000	0.000	0.000	0.000
56	A	91	LYS	1	0.876	0.952	20.186	0.289	0.289	0.000	0.000	0.000	0.000
57	A	92	ASP	-1	-0.821	-0.905	22.486	-0.203	-0.203	0.000	0.000	0.000	0.000
58	A	93	TRP	0	-0.002	-0.023	25.281	0.011	0.011	0.000	0.000	0.000	0.000
59	A	94	ARG	1	0.891	0.979	19.983	0.340	0.340	0.000	0.000	0.000	0.000
60	A	95	PRO	0	-0.039	-0.022	25.427	0.008	0.008	0.000	0.000	0.000	0.000
61	A	96	ALA	0	0.016	0.005	27.031	0.005	0.005	0.000	0.000	0.000	0.000
62	A	97	LEU	0	0.019	-0.005	23.124	0.006	0.006	0.000	0.000	0.000	0.000
63	A	98	ASN	0	-0.033	-0.028	20.600	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	99	LEU	0	0.007	0.013	16.989	0.014	0.014	0.000	0.000	0.000	0.000
65	A	100	ALA	0	0.031	0.010	14.991	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	101	VAL	0	-0.036	-0.004	9.776	0.032	0.032	0.000	0.000	0.000	0.000
67	A	102	LEU	0	0.010	0.013	10.989	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	103	ASP	-1	-0.746	-0.847	4.902	-1.550	-1.481	-0.001	-0.002	-0.066	0.000
69	A	104	CYS	0	0.002	-0.013	8.444	0.038	0.038	0.000	0.000	0.000	0.000
70	A	105	ALA	0	-0.050	-0.022	6.734	0.155	0.155	0.000	0.000	0.000	0.000
71	A	106	GLU	-1	-0.922	-0.946	7.728	-1.128	-1.128	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.905	-0.951	9.806	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	108	THR	0	-0.003	-0.001	13.309	0.046	0.046	0.000	0.000	0.000	0.000
74	A	109	ASN	0	0.018	-0.007	10.499	0.108	0.108	0.000	0.000	0.000	0.000
75	A	110	SER	0	-0.040	-0.029	14.042	0.055	0.055	0.000	0.000	0.000	0.000
76	A	111	ALA	0	-0.087	-0.028	15.509	0.039	0.039	0.000	0.000	0.000	0.000
77	A	112	VAL	0	0.096	0.047	15.972	0.022	0.022	0.000	0.000	0.000	0.000
78	A	114	ARG	1	0.951	0.978	16.750	0.139	0.139	0.000	0.000	0.000	0.000
79	A	115	GLU	-1	-0.846	-0.902	19.989	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	116	PHE	0	-0.015	-0.010	18.937	0.009	0.009	0.000	0.000	0.000	0.000
81	A	117	ASN	0	-0.018	0.000	21.000	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	118	ILE	0	-0.016	0.003	15.202	0.010	0.010	0.000	0.000	0.000	0.000
83	A	119	ALA	0	-0.016	-0.009	17.941	0.011	0.011	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.012	0.011	16.502	0.030	0.030	0.000	0.000	0.000	0.000
85	A	121	PHE	0	-0.030	0.011	11.695	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	122	PRO	0	0.003	-0.010	11.881	0.063	0.063	0.000	0.000	0.000	0.000
87	A	123	THR	0	-0.051	-0.050	13.421	0.041	0.041	0.000	0.000	0.000	0.000
88	A	124	VAL	0	0.016	0.018	15.893	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	125	ARG	1	0.784	0.881	17.454	0.203	0.203	0.000	0.000	0.000	0.000
90	A	126	PHE	0	0.034	0.010	20.089	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	127	PHE	0	-0.010	-0.015	19.885	0.016	0.016	0.000	0.000	0.000	0.000
92	A	128	GLN	0	0.051	0.034	24.738	0.001	0.001	0.000	0.000	0.000	0.000
93	A	129	ALA	0	0.071	0.058	28.041	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	130	PHE	0	-0.032	-0.024	29.662	0.011	0.011	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.039	-0.025	26.855	0.014	0.014	0.000	0.000	0.000	0.000
96	A	132	LYS	1	0.912	0.955	28.994	0.104	0.104	0.000	0.000	0.000	0.000
97	A	133	ASN	0	-0.009	-0.009	28.382	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	134	GLY	0	0.021	0.012	26.888	0.004	0.004	0.000	0.000	0.000	0.000
99	A	135	SER	0	-0.013	-0.017	22.193	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	136	GLY	0	0.058	0.042	22.001	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	137	ALA	0	-0.022	-0.008	23.976	0.013	0.013	0.000	0.000	0.000	0.000
102	A	138	THR	0	-0.014	-0.016	20.850	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	139	LEU	0	0.003	0.016	20.895	0.013	0.013	0.000	0.000	0.000	0.000
104	A	140	PRO	0	-0.021	-0.024	20.529	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.083	0.037	16.979	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	142	ALA	0	0.011	0.001	16.257	0.003	0.003	0.000	0.000	0.000	0.000
107	A	143	GLY	0	-0.016	-0.002	17.133	0.005	0.005	0.000	0.000	0.000	0.000
108	A	144	ALA	0	-0.022	0.008	18.958	0.003	0.003	0.000	0.000	0.000	0.000
109	A	145	ASN	0	0.050	0.028	18.934	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	146	VAL	0	0.077	0.031	18.673	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	147	GLN	0	0.004	0.009	21.013	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	148	THR	0	0.017	-0.016	23.476	0.004	0.004	0.000	0.000	0.000	0.000
113	A	149	LEU	0	-0.033	-0.013	17.958	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	ARG	1	0.811	0.873	22.224	0.146	0.146	0.000	0.000	0.000	0.000
115	A	151	MET	0	-0.051	-0.016	24.342	0.004	0.004	0.000	0.000	0.000	0.000
116	A	152	ARG	1	0.883	0.927	24.605	0.097	0.097	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.005	0.004	20.848	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	154	ILE	0	-0.008	0.004	25.253	0.001	0.001	0.000	0.000	0.000	0.000
119	A	155	ASP	-1	-0.773	-0.864	28.812	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	156	ALA	0	-0.017	-0.001	26.700	0.005	0.005	0.000	0.000	0.000	0.000
121	A	157	LEU	0	-0.046	-0.019	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	158	GLU	-1	-0.830	-0.928	30.205	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	159	SER	0	-0.035	-0.007	31.413	0.006	0.006	0.000	0.000	0.000	0.000
124	A	160	HIS	0	-0.026	-0.008	28.720	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	161	ARG	1	0.876	0.943	33.022	0.093	0.093	0.000	0.000	0.000	0.000
126	A	162	ASP	-1	-0.899	-0.961	35.191	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	163	THR	0	-0.051	-0.026	32.304	0.002	0.002	0.000	0.000	0.000	0.000
128	A	164	TRP	0	-0.007	-0.021	33.690	0.002	0.002	0.000	0.000	0.000	0.000
129	A	165	PRO	0	0.037	0.021	29.812	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	166	PRO	0	-0.038	-0.022	31.967	0.005	0.005	0.000	0.000	0.000	0.000
131	A	167	ALA	0	-0.003	0.013	30.981	0.005	0.005	0.000	0.000	0.000	0.000
132	A	168	CYS	0	-0.007	-0.002	31.601	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	169	PRO	0	-0.009	0.011	33.145	0.007	0.007	0.000	0.000	0.000	0.000
134	A	170	PRO	0	0.019	-0.010	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	171	LEU	0	0.055	0.031	32.086	0.001	0.001	0.000	0.000	0.000	0.000
136	A	172	GLU	-1	-0.804	-0.861	36.648	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	173	PRO	0	-0.011	-0.004	39.864	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	174	ALA	0	-0.031	-0.015	42.038	0.001	0.001	0.000	0.000	0.000	0.000
139	A	175	LYS	1	0.867	0.905	44.910	0.067	0.067	0.000	0.000	0.000	0.000
140	A	176	LEU	0	0.017	0.005	48.621	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	177	ASN	0	-0.024	-0.026	51.035	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	178	ASP	-1	-0.763	-0.847	46.323	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	179	ILE	0	-0.010	-0.003	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	180	ASP	-1	-0.764	-0.865	50.032	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	181	GLY	0	0.039	0.023	53.828	0.000	0.000	0.000	0.000	0.000	0.000
146	A	182	PHE	0	0.014	0.020	44.508	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	183	PHE	0	0.017	0.007	47.180	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	184	THR	0	-0.073	-0.038	50.829	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	ARG	1	0.835	0.918	49.851	0.056	0.056	0.000	0.000	0.000	0.000
150	A	186	ASN	0	-0.010	-0.012	43.485	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	187	LYS	1	0.917	0.946	45.416	0.074	0.074	0.000	0.000	0.000	0.000
152	A	188	ALA	0	0.035	0.049	43.046	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.887	-0.950	44.766	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	190	TYR	0	-0.041	-0.037	42.928	0.005	0.005	0.000	0.000	0.000	0.000
155	A	191	LEU	0	-0.026	-0.017	43.184	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	192	ALA	0	0.024	0.019	40.221	0.003	0.003	0.000	0.000	0.000	0.000
157	A	193	LEU	0	-0.011	-0.015	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	194	VAL	0	0.033	0.010	37.546	0.002	0.002	0.000	0.000	0.000	0.000
159	A	195	PHE	0	0.013	0.019	40.810	0.000	0.000	0.000	0.000	0.000	0.000
160	A	196	GLU	-1	-0.777	-0.876	37.363	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	197	ARG	1	0.928	0.962	40.029	0.050	0.050	0.000	0.000	0.000	0.000
162	A	198	GLU	-1	-0.939	-0.978	39.602	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	199	ASP	-1	-0.925	-0.958	36.620	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	200	SER	0	-0.042	-0.043	35.154	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	201	TYR	0	-0.026	-0.052	30.582	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.004	0.019	33.014	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	203	GLY	0	0.037	0.002	34.076	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	204	ARG	1	0.770	0.884	32.721	0.091	0.091	0.000	0.000	0.000	0.000
169	A	205	GLU	-1	-0.818	-0.918	28.986	-0.126	-0.126	0.000	0.000	0.000	0.000
170	A	206	VAL	0	-0.012	-0.003	30.892	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	207	THR	0	-0.024	-0.030	33.328	0.000	0.000	0.000	0.000	0.000	0.000
172	A	208	LEU	0	0.008	0.006	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.780	-0.808	28.474	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.024	-0.019	30.227	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	211	SER	0	-0.016	-0.001	30.356	0.002	0.002	0.000	0.000	0.000	0.000
176	A	212	GLN	0	-0.014	-0.010	26.658	0.010	0.010	0.000	0.000	0.000	0.000
177	A	213	TYR	0	-0.055	-0.039	29.695	0.003	0.003	0.000	0.000	0.000	0.000
178	A	214	HIS	0	0.003	-0.008	34.661	0.006	0.006	0.000	0.000	0.000	0.000
179	A	215	ALA	0	0.010	0.023	38.465	0.005	0.005	0.000	0.000	0.000	0.000
180	A	216	VAL	0	-0.007	-0.008	37.996	0.006	0.006	0.000	0.000	0.000	0.000
181	A	217	ALA	0	-0.021	0.004	39.221	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	218	VAL	0	-0.003	-0.007	36.682	0.003	0.003	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.760	0.861	39.676	0.075	0.075	0.000	0.000	0.000	0.000
184	A	220	ARG	1	0.859	0.936	37.298	0.083	0.083	0.000	0.000	0.000	0.000
185	A	221	VAL	0	0.010	0.006	40.810	0.001	0.001	0.000	0.000	0.000	0.000
186	A	222	LEU	0	0.043	0.033	41.238	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	ASN	0	0.001	-0.011	44.370	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	THR	0	0.001	-0.010	46.646	0.002	0.002	0.000	0.000	0.000	0.000
189	A	225	GLU	-1	-0.850	-0.914	47.680	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	226	SER	0	0.005	-0.014	49.415	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.884	-0.923	52.788	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.023	-0.013	47.938	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	VAL	0	0.008	0.006	48.602	0.000	0.000	0.000	0.000	0.000	0.000
194	A	230	ASN	0	-0.057	-0.038	50.999	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	LYS	1	0.789	0.893	53.558	0.045	0.045	0.000	0.000	0.000	0.000
196	A	232	PHE	0	-0.025	-0.019	50.427	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.001	0.008	51.766	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.047	-0.017	46.863	0.001	0.001	0.000	0.000	0.000	0.000
199	A	235	THR	0	0.013	-0.024	49.758	0.001	0.001	0.000	0.000	0.000	0.000
200	A	236	ASP	-1	-0.852	-0.869	45.334	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	237	PHE	0	0.012	0.027	43.045	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	238	PRO	0	-0.025	-0.023	37.876	0.002	0.002	0.000	0.000	0.000	0.000
203	A	239	SER	0	-0.001	-0.016	40.782	0.003	0.003	0.000	0.000	0.000	0.000
204	A	240	CYS	0	-0.043	-0.003	39.608	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	241	TYR	0	0.024	0.007	42.333	0.003	0.003	0.000	0.000	0.000	0.000
206	A	242	LEU	0	-0.016	-0.008	43.240	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	243	LEU	0	-0.005	0.003	45.668	0.004	0.004	0.000	0.000	0.000	0.000
208	A	244	LEU	0	0.023	-0.002	47.046	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.859	0.918	48.648	0.066	0.066	0.000	0.000	0.000	0.000
210	A	246	ASN	0	-0.028	0.006	50.919	0.001	0.001	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.014	0.014	53.116	0.002	0.002	0.000	0.000	0.000	0.000
212	A	248	SER	0	-0.056	-0.044	51.667	0.002	0.002	0.000	0.000	0.000	0.000
213	A	249	VAL	0	0.008	-0.007	50.578	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	SER	0	-0.052	-0.012	48.090	0.001	0.001	0.000	0.000	0.000	0.000
215	A	251	ARG	1	0.806	0.884	44.557	0.048	0.048	0.000	0.000	0.000	0.000
216	A	252	VAL	0	-0.010	-0.021	40.700	0.001	0.001	0.000	0.000	0.000	0.000
217	A	253	PRO	0	-0.022	0.006	43.436	0.001	0.001	0.000	0.000	0.000	0.000
218	A	254	VAL	0	-0.018	-0.021	38.498	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	255	LEU	0	-0.018	-0.009	37.971	0.003	0.003	0.000	0.000	0.000	0.000
220	A	256	VAL	0	0.010	0.005	35.467	0.003	0.003	0.000	0.000	0.000	0.000
221	A	257	GLU	-1	-0.740	-0.830	37.374	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	258	SER	0	-0.023	-0.012	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.801	0.842	25.839	0.157	0.157	0.000	0.000	0.000	0.000
224	A	260	SER	0	0.041	0.023	29.443	0.000	0.000	0.000	0.000	0.000	0.000
225	A	261	PHE	0	0.050	0.028	31.347	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	262	TYR	0	-0.045	-0.052	34.813	0.000	0.000	0.000	0.000	0.000	0.000
227	A	263	THR	0	0.019	-0.031	30.436	0.004	0.004	0.000	0.000	0.000	0.000
228	A	264	SER	0	-0.052	-0.041	32.273	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	265	TYR	0	-0.016	-0.008	33.990	0.001	0.001	0.000	0.000	0.000	0.000
230	A	266	LEU	0	0.000	-0.009	36.731	0.002	0.002	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.851	0.905	28.847	0.151	0.151	0.000	0.000	0.000	0.000
232	A	268	GLY	0	-0.025	0.005	35.486	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	269	LEU	0	-0.040	-0.002	38.003	0.006	0.006	0.000	0.000	0.000	0.000
234	A	270	PRO	0	0.014	-0.007	40.859	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	271	GLY	0	0.019	0.021	42.552	0.001	0.001	0.000	0.000	0.000	0.000
236	A	272	LEU	0	-0.032	0.007	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	273	THR	0	0.000	-0.003	37.056	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.845	0.931	28.572	0.173	0.173	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:MET)