FMO DATABASE

FMODB ID: 76G3K

Calculation Name: 4YON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YON

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TCU6

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	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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5022438.458451
FMO2-HF: Nuclear repulsion	4880650.616983
FMO2-HF: Total energy	-141787.841468
FMO2-MP2: Total energy	-142197.77967

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:34:PRO)

Summations of interaction energy for fragment #1(A:34:PRO)

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.
-1.705	2.703	0.868	-2.224	-3.055	0.002

Interaction energy analysis for fragmet #1(A:34:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.011

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	36	PRO	0	0.067	0.008	3.242	-2.883	-0.112	0.044	-1.507	-1.309	0.003
4	A	37	CYS	0	0.016	0.021	5.999	0.326	0.326	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.021	0.004	2.474	-0.256	0.213	0.434	-0.267	-0.636	0.001
6	A	39	ALA	0	0.008	0.003	2.479	-0.559	0.430	0.386	-0.408	-0.967	-0.002
7	A	40	ALA	0	0.021	0.009	4.106	0.171	0.350	0.004	-0.042	-0.143	0.000
8	A	41	ARG	1	0.994	1.003	7.049	0.196	0.196	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.899	-0.948	5.646	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	43	SER	0	-0.027	-0.018	7.650	0.124	0.124	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.902	-0.953	9.165	-0.330	-0.330	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.872	0.937	10.322	0.232	0.232	0.000	0.000	0.000	0.000
13	A	46	GLN	0	-0.010	-0.018	9.385	0.121	0.121	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.031	0.017	12.342	0.055	0.055	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.978	0.997	14.991	0.270	0.270	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.018	-0.024	14.231	0.031	0.031	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.782	0.868	16.118	0.285	0.285	0.000	0.000	0.000	0.000
18	A	51	LEU	0	0.004	0.014	17.868	0.018	0.018	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.065	-0.030	20.355	0.021	0.021	0.000	0.000	0.000	0.000
20	A	53	VAL	0	0.021	0.014	19.575	0.014	0.014	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.014	-0.009	21.244	0.011	0.011	0.000	0.000	0.000	0.000
22	A	55	ASN	0	0.011	-0.004	23.959	0.015	0.015	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.930	-0.945	25.595	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	57	ILE	0	-0.036	0.000	24.142	0.009	0.009	0.000	0.000	0.000	0.000
25	A	58	LEU	0	0.024	0.014	27.939	0.007	0.007	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.005	-0.006	29.953	0.006	0.006	0.000	0.000	0.000	0.000
27	A	60	THR	0	0.030	-0.016	30.145	0.006	0.006	0.000	0.000	0.000	0.000
28	A	61	GLU	-1	-0.723	-0.809	32.261	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.803	0.873	33.583	0.091	0.091	0.000	0.000	0.000	0.000
30	A	63	ASP	-1	-0.894	-0.939	35.404	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	64	TYR	0	-0.063	-0.054	36.286	0.006	0.006	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.049	0.014	37.892	0.004	0.004	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.000	0.002	40.033	0.003	0.003	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.013	-0.007	40.815	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	LEU	0	0.027	0.008	40.660	0.003	0.003	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.938	0.973	43.155	0.051	0.051	0.000	0.000	0.000	0.000
37	A	70	PHE	0	-0.026	0.004	45.759	0.002	0.002	0.000	0.000	0.000	0.000
38	A	71	LEU	0	0.012	0.006	45.558	0.002	0.002	0.000	0.000	0.000	0.000
39	A	72	GLN	0	-0.023	-0.022	48.402	0.000	0.000	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.078	-0.046	49.833	0.002	0.002	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.014	0.008	51.436	0.001	0.001	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.026	-0.019	50.996	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.023	0.021	51.281	0.001	0.001	0.000	0.000	0.000	0.000
44	A	77	HIS	0	0.026	0.002	52.314	0.002	0.002	0.000	0.000	0.000	0.000
45	A	78	ARG	1	0.883	0.944	56.038	0.021	0.021	0.000	0.000	0.000	0.000
46	A	79	ILE	0	-0.020	-0.023	56.929	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.821	0.899	54.093	0.028	0.028	0.000	0.000	0.000	0.000
48	A	81	GLN	0	-0.036	-0.015	59.565	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	ASN	0	-0.039	-0.018	62.123	0.001	0.001	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.089	0.049	62.825	0.001	0.001	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.025	0.019	64.746	0.001	0.001	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.784	-0.871	65.575	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	86	SER	0	-0.055	-0.033	62.300	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	VAL	0	0.010	-0.005	64.297	0.001	0.001	0.000	0.000	0.000	0.000
55	A	88	GLU	-1	-0.970	-0.971	66.468	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.798	0.884	64.498	0.016	0.016	0.000	0.000	0.000	0.000
57	A	90	GLY	0	-0.005	0.025	65.981	0.001	0.001	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.058	-0.021	58.607	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.011	0.004	62.918	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.865	-0.949	61.382	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.915	-0.962	59.691	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.029	-0.034	58.737	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	VAL	0	0.036	0.023	56.205	0.000	0.000	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.978	0.987	55.088	0.018	0.018	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.020	0.001	53.960	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	99	LEU	0	-0.037	-0.019	52.698	0.000	0.000	0.000	0.000	0.000	0.000
67	A	100	PHE	0	-0.007	-0.016	50.367	0.000	0.000	0.000	0.000	0.000	0.000
68	A	101	SER	0	0.027	0.031	48.806	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	102	ASN	0	0.069	0.016	45.752	0.000	0.000	0.000	0.000	0.000	0.000
70	A	103	ILE	0	0.009	-0.003	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.788	-0.892	45.947	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.848	-0.916	46.354	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	106	ILE	0	-0.061	-0.026	40.955	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.046	-0.027	41.837	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.845	-0.927	42.657	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	109	VAL	0	0.030	0.031	38.617	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	110	HIS	0	-0.024	-0.037	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.809	0.912	38.305	0.042	0.042	0.000	0.000	0.000	0.000
79	A	112	ASP	-1	-0.885	-0.932	39.407	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.096	-0.051	30.802	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	114	LEU	0	0.008	-0.006	34.337	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	115	ALA	0	0.020	0.012	34.848	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	116	ALA	0	-0.016	-0.008	33.616	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.037	-0.025	29.066	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.789	-0.884	30.632	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.053	-0.014	32.290	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	120	CYS	0	-0.071	-0.037	27.651	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.047	-0.025	25.745	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	122	HIS	0	0.021	0.051	28.633	0.002	0.002	0.000	0.000	0.000	0.000
90	A	123	PRO	0	-0.100	-0.056	29.438	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.858	-0.948	27.797	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.000	0.002	25.535	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.010	0.023	22.673	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	127	SER	0	-0.015	-0.007	17.361	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.032	-0.007	18.752	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	129	HIS	0	0.049	0.045	19.758	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.930	-0.970	21.617	-0.236	-0.236	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.016	-0.005	23.504	0.016	0.016	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.007	-0.008	23.921	0.015	0.015	0.000	0.000	0.000	0.000
100	A	133	ASN	0	0.043	-0.010	24.903	0.018	0.018	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.001	0.017	27.898	0.010	0.010	0.000	0.000	0.000	0.000
102	A	135	PHE	0	0.038	0.000	26.866	0.009	0.009	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.061	-0.028	26.237	0.009	0.009	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.943	0.983	30.378	0.085	0.085	0.000	0.000	0.000	0.000
105	A	138	PHE	0	0.000	-0.014	33.081	0.005	0.005	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.953	1.000	31.928	0.058	0.058	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.847	-0.925	34.294	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	141	LYS	1	0.882	0.940	37.637	0.064	0.064	0.000	0.000	0.000	0.000
109	A	142	PHE	0	-0.003	-0.004	33.100	0.002	0.002	0.000	0.000	0.000	0.000
110	A	143	CYS	0	0.020	0.012	38.327	0.003	0.003	0.000	0.000	0.000	0.000
111	A	144	VAL	0	0.041	0.030	40.946	0.003	0.003	0.000	0.000	0.000	0.000
112	A	145	TYR	0	-0.043	-0.033	38.096	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	GLU	-1	-0.942	-0.967	40.973	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.904	-0.947	43.210	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	148	TYR	0	-0.051	-0.039	43.816	0.002	0.002	0.000	0.000	0.000	0.000
116	A	149	CYS	0	-0.072	-0.053	41.445	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.014	-0.009	44.114	0.003	0.003	0.000	0.000	0.000	0.000
118	A	151	ASN	0	0.007	0.016	46.771	0.002	0.002	0.000	0.000	0.000	0.000
119	A	152	HIS	0	-0.021	-0.027	45.459	0.000	0.000	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.927	-0.964	48.041	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	154	LYS	1	0.979	0.984	49.552	0.013	0.013	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.001	0.011	50.121	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	LEU	0	0.012	0.013	47.860	0.001	0.001	0.000	0.000	0.000	0.000
124	A	157	ARG	1	0.906	0.946	51.354	0.006	0.006	0.000	0.000	0.000	0.000
125	A	158	LEU	0	0.009	0.019	54.338	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	LEU	0	0.012	0.008	51.768	0.000	0.000	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.040	-0.019	53.877	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.874	-0.944	56.413	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.013	0.004	57.346	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ASN	0	0.011	0.002	55.351	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.842	0.930	59.582	0.006	0.006	0.000	0.000	0.000	0.000
132	A	165	ILE	0	0.007	0.013	62.610	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.042	-0.025	63.642	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	THR	0	0.002	-0.038	64.397	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.055	0.044	60.219	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.920	0.953	59.152	0.009	0.009	0.000	0.000	0.000	0.000
137	A	170	ALA	0	-0.034	-0.020	59.575	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	171	PHE	0	0.014	0.009	59.206	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	172	LEU	0	0.046	0.014	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	LEU	0	-0.011	-0.006	55.541	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	174	SER	0	0.009	0.028	56.616	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	CYS	0	-0.014	-0.008	55.040	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	176	MET	0	-0.011	0.009	49.402	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	177	LEU	0	-0.002	0.011	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.035	-0.025	54.205	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	GLY	0	0.006	0.009	51.956	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	180	GLY	0	-0.047	-0.021	50.138	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	ARG	1	0.810	0.921	45.835	0.029	0.029	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.955	0.961	47.511	0.028	0.028	0.000	0.000	0.000	0.000
150	A	183	THR	0	0.006	-0.012	51.147	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	THR	0	-0.006	-0.007	48.876	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	ASP	-1	-0.872	-0.908	46.975	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	186	ILE	0	0.006	0.004	43.157	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.039	0.012	46.601	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	LEU	0	0.062	0.014	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.801	-0.910	46.860	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	190	GLY	0	-0.018	-0.006	44.510	0.000	0.000	0.000	0.000	0.000	0.000
158	A	191	TYR	0	-0.024	-0.025	43.382	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.022	0.026	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	193	LEU	0	0.033	0.046	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.016	-0.022	40.056	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.033	0.020	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.027	0.014	38.354	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	197	GLN	0	-0.054	-0.036	36.509	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.836	0.917	31.454	0.061	0.061	0.000	0.000	0.000	0.000
166	A	199	ILE	0	0.029	0.022	33.307	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	200	CYS	0	0.008	-0.005	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	201	LYS	1	0.905	0.946	30.027	0.032	0.032	0.000	0.000	0.000	0.000
169	A	202	TYR	0	0.004	-0.018	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	203	PRO	0	-0.010	-0.012	26.538	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.031	-0.014	24.821	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.052	0.023	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	206	LEU	0	0.023	0.009	22.742	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.916	0.972	20.068	0.007	0.007	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.935	-0.974	18.893	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.043	0.022	17.905	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.008	0.024	17.464	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	211	LYS	1	0.895	0.969	14.141	0.025	0.025	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.855	0.933	12.783	0.140	0.140	0.000	0.000	0.000	0.000
180	A	213	THR	0	0.017	0.000	14.530	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	214	PRO	0	-0.014	-0.010	9.732	0.004	0.004	0.000	0.000	0.000	0.000
182	A	215	GLY	0	0.069	0.033	10.869	0.030	0.030	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.916	0.948	9.769	0.813	0.813	0.000	0.000	0.000	0.000
184	A	217	HIS	0	-0.048	-0.015	12.405	0.009	0.009	0.000	0.000	0.000	0.000
185	A	218	PRO	0	0.071	0.034	15.041	0.014	0.014	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.684	-0.846	18.530	-0.172	-0.172	0.000	0.000	0.000	0.000
187	A	220	HIS	0	-0.080	-0.034	14.630	0.039	0.039	0.000	0.000	0.000	0.000
188	A	221	PRO	0	0.029	0.001	17.559	0.029	0.029	0.000	0.000	0.000	0.000
189	A	222	ALA	0	0.048	0.030	19.869	0.025	0.025	0.000	0.000	0.000	0.000
190	A	223	VAL	0	0.027	0.019	19.639	0.022	0.022	0.000	0.000	0.000	0.000
191	A	224	GLN	0	-0.039	-0.012	17.150	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.014	-0.011	20.972	0.024	0.024	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.010	0.008	24.383	0.014	0.014	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.035	-0.008	21.370	0.014	0.014	0.000	0.000	0.000	0.000
195	A	228	GLN	0	-0.012	-0.020	23.185	0.020	0.020	0.000	0.000	0.000	0.000
196	A	229	ALA	0	-0.008	0.005	26.633	0.009	0.009	0.000	0.000	0.000	0.000
197	A	230	MET	0	0.056	0.031	28.350	0.006	0.006	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.923	0.962	25.556	0.033	0.033	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.039	-0.015	29.867	0.007	0.007	0.000	0.000	0.000	0.000
200	A	233	VAL	0	0.010	0.018	32.481	0.003	0.003	0.000	0.000	0.000	0.000
201	A	234	CYS	0	-0.020	-0.007	32.495	0.003	0.003	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.039	-0.018	33.742	0.005	0.005	0.000	0.000	0.000	0.000
203	A	236	ASN	0	0.058	0.017	35.494	0.005	0.005	0.000	0.000	0.000	0.000
204	A	237	ILE	0	0.014	0.019	36.918	0.002	0.002	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.059	-0.028	37.640	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.821	-0.905	38.798	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	240	THR	0	0.019	0.017	41.414	0.002	0.002	0.000	0.000	0.000	0.000
208	A	241	LYS	1	0.880	0.934	43.160	0.010	0.010	0.000	0.000	0.000	0.000
209	A	242	ARG	1	0.813	0.900	40.123	0.003	0.003	0.000	0.000	0.000	0.000
210	A	243	GLN	0	-0.047	-0.036	43.824	0.001	0.001	0.000	0.000	0.000	0.000
211	A	244	MET	0	0.018	0.003	47.556	0.001	0.001	0.000	0.000	0.000	0.000
212	A	245	GLU	-1	-0.790	-0.878	46.779	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.862	0.935	49.054	0.000	0.000	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.016	0.008	51.810	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.867	-0.936	51.869	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.037	-0.007	54.414	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.059	-0.026	56.135	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.894	-0.950	56.941	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	252	GLN	0	-0.014	-0.016	55.624	0.001	0.001	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.051	0.000	60.319	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	GLN	0	0.046	0.007	62.411	0.000	0.000	0.000	0.000	0.000	0.000
222	A	255	SER	0	-0.042	-0.018	63.111	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	HIS	1	0.842	0.926	62.335	0.003	0.003	0.000	0.000	0.000	0.000
224	A	257	ILE	0	-0.044	-0.026	66.848	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.821	-0.900	69.353	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	259	GLY	0	-0.003	-0.009	72.505	0.000	0.000	0.000	0.000	0.000	0.000
227	A	260	TRP	0	-0.004	-0.013	66.394	0.001	0.001	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.906	-0.943	71.436	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.012	-0.009	70.435	0.000	0.000	0.000	0.000	0.000	0.000
230	A	263	SER	0	0.044	0.026	65.177	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	ASN	0	0.068	0.041	62.709	0.001	0.001	0.000	0.000	0.000	0.000
232	A	265	LEU	0	0.041	0.009	61.212	0.000	0.000	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.018	-0.010	57.394	0.001	0.001	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.945	-0.961	58.149	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	268	ILE	0	-0.042	-0.023	60.434	0.000	0.000	0.000	0.000	0.000	0.000
236	A	269	CYS	0	-0.100	-0.023	59.282	0.001	0.001	0.000	0.000	0.000	0.000
237	A	270	THR	0	-0.030	-0.047	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	GLN	0	-0.060	-0.047	53.617	0.000	0.000	0.000	0.000	0.000	0.000
239	A	272	LEU	0	-0.035	-0.011	56.549	0.000	0.000	0.000	0.000	0.000	0.000
240	A	273	LEU	0	-0.034	-0.014	57.188	0.001	0.001	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.015	-0.010	59.488	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	GLN	0	0.019	0.017	61.469	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	276	GLY	0	-0.008	-0.006	64.870	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.069	-0.027	67.893	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	LEU	0	0.001	0.010	70.952	0.001	0.001	0.000	0.000	0.000	0.000
246	A	279	LEU	0	0.008	0.011	74.164	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	280	LYS	1	0.922	0.967	76.861	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	281	ILE	0	-0.014	-0.002	79.010	0.000	0.000	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.030	-0.026	81.808	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.020	0.024	83.633	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	GLY	0	0.030	0.015	86.585	0.000	0.000	0.000	0.000	0.000	0.000
252	A	285	ASN	0	-0.017	-0.009	86.418	0.000	0.000	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.047	0.037	82.145	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	GLN	0	-0.079	-0.051	80.821	0.000	0.000	0.000	0.000	0.000	0.000
255	A	288	GLU	-1	-0.893	-0.932	75.892	0.003	0.003	0.000	0.000	0.000	0.000
256	A	289	ARG	1	0.811	0.899	74.720	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	290	ALA	0	0.008	0.017	69.737	0.001	0.001	0.000	0.000	0.000	0.000
258	A	291	PHE	0	0.020	-0.003	69.460	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	292	PHE	0	0.003	-0.015	64.522	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	LEU	0	0.019	0.013	63.134	0.000	0.000	0.000	0.000	0.000	0.000
261	A	294	PHE	0	0.035	0.003	60.374	0.000	0.000	0.000	0.000	0.000	0.000
262	A	295	ASP	-1	-0.707	-0.833	57.185	0.002	0.002	0.000	0.000	0.000	0.000
263	A	296	ASN	0	0.017	-0.009	59.104	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.052	-0.024	62.881	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.006	0.017	65.041	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	VAL	0	0.004	-0.004	67.073	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	300	TYR	0	-0.002	0.006	69.317	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	CYS	0	-0.017	-0.009	70.038	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	302	LYS	1	0.916	0.957	73.238	0.001	0.001	0.000	0.000	0.000	0.000
270	A	303	ARG	1	0.981	1.001	68.693	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.836	0.910	73.576	0.003	0.003	0.000	0.000	0.000	0.000
272	A	305	SER	0	0.035	0.022	74.819	0.000	0.000	0.000	0.000	0.000	0.000
273	A	323	SER	0	-0.002	-0.006	66.455	0.000	0.000	0.000	0.000	0.000	0.000
274	A	324	LEU	0	0.004	0.002	67.665	0.000	0.000	0.000	0.000	0.000	0.000
275	A	325	TYR	0	-0.005	-0.019	66.711	0.001	0.001	0.000	0.000	0.000	0.000
276	A	326	ILE	0	0.011	0.018	71.861	0.000	0.000	0.000	0.000	0.000	0.000
277	A	327	PHE	0	0.088	0.034	70.691	0.001	0.001	0.000	0.000	0.000	0.000
278	A	328	ARG	1	0.814	0.908	73.623	0.000	0.000	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.037	0.016	74.004	0.000	0.000	0.000	0.000	0.000	0.000
280	A	330	ARG	1	0.859	0.926	66.882	0.002	0.002	0.000	0.000	0.000	0.000
281	A	331	ILE	0	-0.064	-0.040	70.256	0.000	0.000	0.000	0.000	0.000	0.000
282	A	332	ASN	0	0.071	0.052	66.757	0.001	0.001	0.000	0.000	0.000	0.000
283	A	333	THR	0	-0.003	-0.021	64.099	0.000	0.000	0.000	0.000	0.000	0.000
284	A	334	GLU	-1	-0.962	-0.973	66.030	0.003	0.003	0.000	0.000	0.000	0.000
285	A	335	VAL	0	-0.051	-0.018	67.516	0.000	0.000	0.000	0.000	0.000	0.000
286	A	336	MET	0	-0.055	-0.016	68.236	0.000	0.000	0.000	0.000	0.000	0.000
287	A	337	GLU	-1	-0.921	-0.958	70.517	0.006	0.006	0.000	0.000	0.000	0.000
288	A	338	VAL	0	-0.037	-0.033	70.102	0.000	0.000	0.000	0.000	0.000	0.000
289	A	339	GLU	-1	-0.884	-0.933	73.207	0.007	0.007	0.000	0.000	0.000	0.000
290	A	340	ASN	0	0.043	0.008	74.930	0.000	0.000	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.026	-0.006	76.299	0.000	0.000	0.000	0.000	0.000	0.000
292	A	342	GLU	-1	-0.954	-0.967	78.875	0.009	0.009	0.000	0.000	0.000	0.000
293	A	343	ASP	-1	-0.827	-0.914	79.449	0.008	0.008	0.000	0.000	0.000	0.000
294	A	344	GLY	0	-0.014	-0.017	81.910	0.000	0.000	0.000	0.000	0.000	0.000
295	A	345	THR	0	-0.042	-0.019	83.642	0.000	0.000	0.000	0.000	0.000	0.000
296	A	346	ALA	0	0.012	-0.008	85.814	0.000	0.000	0.000	0.000	0.000	0.000
297	A	347	ASP	-1	-0.805	-0.892	85.381	0.005	0.005	0.000	0.000	0.000	0.000
298	A	348	TYR	0	0.029	0.007	87.568	0.000	0.000	0.000	0.000	0.000	0.000
299	A	349	HIS	0	0.029	0.009	83.407	0.000	0.000	0.000	0.000	0.000	0.000
300	A	350	SER	0	0.018	0.008	84.470	0.000	0.000	0.000	0.000	0.000	0.000
301	A	351	ASN	0	-0.029	-0.028	85.536	0.000	0.000	0.000	0.000	0.000	0.000
302	A	352	GLY	0	-0.002	0.017	89.008	0.000	0.000	0.000	0.000	0.000	0.000
303	A	353	TYR	0	-0.054	-0.026	86.406	0.000	0.000	0.000	0.000	0.000	0.000
304	A	354	THR	0	0.008	0.004	85.455	0.000	0.000	0.000	0.000	0.000	0.000
305	A	355	VAL	0	-0.014	-0.004	80.555	0.000	0.000	0.000	0.000	0.000	0.000
306	A	356	THR	0	0.015	0.001	80.185	0.000	0.000	0.000	0.000	0.000	0.000
307	A	357	ASN	0	-0.029	-0.013	75.151	0.000	0.000	0.000	0.000	0.000	0.000
308	A	358	GLY	0	0.037	0.005	75.730	0.000	0.000	0.000	0.000	0.000	0.000
309	A	359	TRP	0	-0.018	-0.013	71.492	0.001	0.001	0.000	0.000	0.000	0.000
310	A	360	LYS	1	0.894	0.934	76.480	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	361	ILE	0	0.002	-0.004	71.909	0.000	0.000	0.000	0.000	0.000	0.000
312	A	362	HIS	0	0.032	0.010	74.976	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	363	ASN	0	-0.012	-0.011	74.731	0.000	0.000	0.000	0.000	0.000	0.000
314	A	364	THR	0	0.095	0.033	73.999	0.000	0.000	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.021	0.019	74.547	0.000	0.000	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.864	0.921	76.588	0.000	0.000	0.000	0.000	0.000	0.000
317	A	367	ASN	0	0.038	0.033	79.011	0.000	0.000	0.000	0.000	0.000	0.000
318	A	368	LYS	1	0.877	0.944	79.528	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	369	TRP	0	0.064	0.035	78.453	0.000	0.000	0.000	0.000	0.000	0.000
320	A	370	PHE	0	-0.088	-0.052	74.361	0.000	0.000	0.000	0.000	0.000	0.000
321	A	371	VAL	0	0.019	0.014	78.517	0.000	0.000	0.000	0.000	0.000	0.000
322	A	372	CYS	0	-0.055	-0.018	74.640	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	373	MET	0	0.025	0.017	76.721	0.000	0.000	0.000	0.000	0.000	0.000
324	A	374	ALA	0	-0.012	0.000	72.390	0.000	0.000	0.000	0.000	0.000	0.000
325	A	375	LYS	1	0.959	0.968	72.798	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	376	THR	0	0.015	0.006	70.897	0.000	0.000	0.000	0.000	0.000	0.000
327	A	377	ALA	0	0.088	0.035	72.869	0.000	0.000	0.000	0.000	0.000	0.000
328	A	378	GLU	-1	-0.925	-0.951	65.529	0.012	0.012	0.000	0.000	0.000	0.000
329	A	379	GLU	-1	-0.929	-0.966	67.922	0.007	0.007	0.000	0.000	0.000	0.000
330	A	380	LYS	1	0.866	0.918	68.913	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	381	GLN	0	-0.015	0.003	65.013	0.000	0.000	0.000	0.000	0.000	0.000
332	A	382	LYS	1	0.971	0.995	63.326	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	383	TRP	0	-0.016	-0.025	64.823	0.000	0.000	0.000	0.000	0.000	0.000
334	A	384	LEU	0	0.005	-0.003	66.721	0.000	0.000	0.000	0.000	0.000	0.000
335	A	385	ASP	-1	-0.867	-0.929	62.786	0.013	0.013	0.000	0.000	0.000	0.000
336	A	386	ALA	0	-0.084	-0.047	61.989	0.000	0.000	0.000	0.000	0.000	0.000
337	A	387	ILE	0	-0.019	-0.013	62.713	0.000	0.000	0.000	0.000	0.000	0.000
338	A	388	ILE	0	0.013	0.013	63.031	0.000	0.000	0.000	0.000	0.000	0.000
339	A	389	ARG	1	0.965	0.988	57.089	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	390	GLU	-1	-0.760	-0.863	59.642	0.005	0.005	0.000	0.000	0.000	0.000
341	A	391	ARG	1	0.958	0.978	60.819	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	392	GLU	-1	-0.897	-0.944	59.352	0.012	0.012	0.000	0.000	0.000	0.000
343	A	393	GLN	0	-0.048	-0.027	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	394	ARG	1	0.846	0.927	56.962	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	395	GLU	-1	-0.967	-0.999	59.252	0.008	0.008	0.000	0.000	0.000	0.000
346	A	396	SER	0	-0.013	-0.003	55.154	0.001	0.001	0.000	0.000	0.000	0.000
347	A	397	LEU	0	-0.042	-0.021	52.503	0.000	0.000	0.000	0.000	0.000	0.000
348	A	398	LYS	1	0.887	0.966	55.520	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	399	LEU	0	-0.036	-0.010	53.201	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:PRO)