FMO DATABASE

FMODB ID: ZVYYN

Calculation Name: 5E8L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E8L

Chain ID: A

ChEMBL ID:

UniProt ID: P34802

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3686469.36619
FMO2-HF: Nuclear repulsion	3580015.36546
FMO2-HF: Total energy	-106454.00073
FMO2-MP2: Total energy	-106761.739847

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-1.291	-0.047	-0.002	-0.569	-0.673	0

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.020

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].
3	A	11	ASP	-1	-0.788	-0.895	3.638	-2.812	-1.568	-0.002	-0.569	-0.673
4	A	12	PHE	0	0.023	0.007	6.225	0.460	0.460	0.000	0.000	0.000
5	A	13	MET	0	-0.023	-0.006	9.408	0.220	0.220	0.000	0.000	0.000
6	A	14	SER	0	0.044	0.004	8.779	0.174	0.174	0.000	0.000	0.000
7	A	15	TYR	0	-0.061	-0.034	9.875	0.161	0.161	0.000	0.000	0.000
8	A	16	ILE	0	-0.005	-0.006	11.525	0.154	0.154	0.000	0.000	0.000
9	A	17	ILE	0	-0.009	-0.003	14.207	0.098	0.098	0.000	0.000	0.000
10	A	18	THR	0	-0.025	-0.028	13.182	0.082	0.082	0.000	0.000	0.000
11	A	19	LYS	1	0.817	0.896	14.364	0.557	0.557	0.000	0.000	0.000
12	A	20	ALA	0	0.019	0.011	17.353	0.063	0.063	0.000	0.000	0.000
13	A	21	GLU	-1	-0.925	-0.946	18.457	-0.293	-0.293	0.000	0.000	0.000
14	A	22	LEU	0	0.012	0.012	19.301	0.040	0.040	0.000	0.000	0.000
15	A	23	VAL	0	0.038	0.012	21.557	0.033	0.033	0.000	0.000	0.000
16	A	24	ASN	0	-0.040	-0.031	23.082	0.043	0.043	0.000	0.000	0.000
17	A	25	LYS	1	0.895	0.942	21.319	0.277	0.277	0.000	0.000	0.000
18	A	26	ALA	0	0.018	0.025	25.742	0.017	0.017	0.000	0.000	0.000
19	A	27	LEU	0	0.029	0.001	27.351	0.015	0.015	0.000	0.000	0.000
20	A	28	ASP	-1	-0.875	-0.924	29.465	-0.116	-0.116	0.000	0.000	0.000
21	A	29	SER	0	-0.060	-0.042	29.503	0.012	0.012	0.000	0.000	0.000
22	A	30	ALA	0	-0.027	0.002	31.589	0.009	0.009	0.000	0.000	0.000
23	A	31	VAL	0	0.004	0.012	33.328	0.008	0.008	0.000	0.000	0.000
24	A	32	PRO	0	0.056	0.049	35.888	-0.001	-0.001	0.000	0.000	0.000
25	A	33	LEU	0	-0.006	-0.002	37.453	0.003	0.003	0.000	0.000	0.000
26	A	34	ARG	1	0.921	0.940	40.584	0.069	0.069	0.000	0.000	0.000
27	A	35	GLU	-1	-0.805	-0.883	43.739	-0.065	-0.065	0.000	0.000	0.000
28	A	36	PRO	0	-0.015	0.003	46.638	0.001	0.001	0.000	0.000	0.000
29	A	37	LEU	0	0.009	0.005	44.257	-0.002	-0.002	0.000	0.000	0.000
30	A	38	LYS	1	0.890	0.956	44.266	0.057	0.057	0.000	0.000	0.000
31	A	39	ILE	0	0.030	0.023	43.748	-0.003	-0.003	0.000	0.000	0.000
32	A	40	HIS	1	0.847	0.892	40.351	0.072	0.072	0.000	0.000	0.000
33	A	41	GLU	-1	-0.935	-0.979	39.711	-0.078	-0.078	0.000	0.000	0.000
34	A	42	ALA	0	0.013	0.019	39.541	-0.006	-0.006	0.000	0.000	0.000
35	A	43	MET	0	-0.010	0.007	37.820	-0.005	-0.005	0.000	0.000	0.000
36	A	44	ARG	1	0.782	0.859	34.358	0.104	0.104	0.000	0.000	0.000
37	A	45	TYR	0	-0.096	-0.055	34.720	-0.009	-0.009	0.000	0.000	0.000
38	A	46	SER	0	0.022	0.010	34.568	-0.003	-0.003	0.000	0.000	0.000
39	A	47	LEU	0	0.026	0.025	31.551	-0.008	-0.008	0.000	0.000	0.000
40	A	48	LEU	0	0.010	0.011	30.170	-0.014	-0.014	0.000	0.000	0.000
41	A	49	ALA	0	-0.013	0.018	30.242	-0.006	-0.006	0.000	0.000	0.000
42	A	50	GLY	0	0.027	0.019	26.574	-0.007	-0.007	0.000	0.000	0.000
43	A	51	GLY	0	-0.002	-0.008	24.924	0.015	0.015	0.000	0.000	0.000
44	A	52	LYS	1	0.940	0.957	21.212	0.207	0.207	0.000	0.000	0.000
45	A	53	ARG	1	0.784	0.877	20.624	0.172	0.172	0.000	0.000	0.000
46	A	54	VAL	0	0.052	0.021	19.638	-0.004	-0.004	0.000	0.000	0.000
47	A	55	ARG	1	0.946	0.993	21.320	0.148	0.148	0.000	0.000	0.000
48	A	56	PRO	0	0.022	0.014	23.561	0.000	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.014	-0.002	17.193	-0.003	-0.003	0.000	0.000	0.000
50	A	58	LEU	0	-0.017	-0.001	19.213	-0.013	-0.013	0.000	0.000	0.000
51	A	59	CYS	0	-0.060	-0.013	20.412	0.013	0.013	0.000	0.000	0.000
52	A	60	ILE	0	0.008	-0.003	17.915	0.012	0.012	0.000	0.000	0.000
53	A	61	ALA	0	0.005	0.007	16.464	0.008	0.008	0.000	0.000	0.000
54	A	62	ALA	0	-0.023	-0.005	17.566	0.017	0.017	0.000	0.000	0.000
55	A	63	CYS	0	-0.055	0.013	20.295	0.027	0.027	0.000	0.000	0.000
56	A	64	GLU	-1	-0.788	-0.885	14.944	-0.420	-0.420	0.000	0.000	0.000
57	A	65	LEU	0	-0.086	-0.039	15.748	0.020	0.020	0.000	0.000	0.000
58	A	66	VAL	0	-0.059	-0.022	17.341	0.024	0.024	0.000	0.000	0.000
59	A	67	GLY	0	-0.029	0.000	18.281	0.018	0.018	0.000	0.000	0.000
60	A	68	GLY	0	0.023	0.021	19.347	0.007	0.007	0.000	0.000	0.000
61	A	69	GLU	-1	-0.914	-0.936	19.471	-0.150	-0.150	0.000	0.000	0.000
62	A	70	GLU	-1	-0.814	-0.923	17.331	-0.360	-0.360	0.000	0.000	0.000
63	A	71	SER	0	-0.065	-0.074	19.885	0.007	0.007	0.000	0.000	0.000
64	A	72	THR	0	0.016	0.007	23.191	0.012	0.012	0.000	0.000	0.000
65	A	73	ALA	0	0.044	0.019	22.326	0.008	0.008	0.000	0.000	0.000
66	A	74	MET	0	-0.032	0.001	22.782	-0.005	-0.005	0.000	0.000	0.000
67	A	75	PRO	0	0.069	0.044	25.399	-0.002	-0.002	0.000	0.000	0.000
68	A	76	ALA	0	0.038	0.011	27.136	0.005	0.005	0.000	0.000	0.000
69	A	77	ALA	0	-0.022	-0.015	24.296	0.000	0.000	0.000	0.000	0.000
70	A	78	CYS	0	-0.049	-0.042	26.276	-0.003	-0.003	0.000	0.000	0.000
71	A	79	ALA	0	0.056	0.033	28.919	0.003	0.003	0.000	0.000	0.000
72	A	80	VAL	0	0.007	-0.002	26.664	0.004	0.004	0.000	0.000	0.000
73	A	81	GLU	-1	-0.793	-0.885	26.807	-0.189	-0.189	0.000	0.000	0.000
74	A	82	MET	0	-0.034	0.007	29.292	0.005	0.005	0.000	0.000	0.000
75	A	83	ILE	0	0.047	0.033	32.658	0.005	0.005	0.000	0.000	0.000
76	A	84	HIS	0	-0.054	-0.027	27.530	0.006	0.006	0.000	0.000	0.000
77	A	85	THR	0	-0.039	-0.018	31.611	0.001	0.001	0.000	0.000	0.000
78	A	86	MET	0	-0.017	0.001	33.421	0.003	0.003	0.000	0.000	0.000
79	A	87	SER	0	-0.028	-0.037	33.663	0.003	0.003	0.000	0.000	0.000
80	A	88	LEU	0	-0.067	-0.023	31.009	0.003	0.003	0.000	0.000	0.000
81	A	89	ILE	0	-0.021	-0.014	35.649	0.003	0.003	0.000	0.000	0.000
82	A	90	HIS	0	-0.025	-0.033	38.676	0.004	0.004	0.000	0.000	0.000
83	A	91	ASP	-1	-0.784	-0.864	36.890	-0.086	-0.086	0.000	0.000	0.000
84	A	92	ASP	-1	-0.828	-0.897	38.271	-0.095	-0.095	0.000	0.000	0.000
85	A	93	LEU	0	-0.039	-0.005	40.824	0.003	0.003	0.000	0.000	0.000
86	A	94	PRO	0	0.037	0.006	44.423	0.001	0.001	0.000	0.000	0.000
87	A	95	CYS	0	-0.124	-0.068	46.464	0.002	0.002	0.000	0.000	0.000
88	A	96	MET	0	-0.021	0.014	42.749	0.003	0.003	0.000	0.000	0.000
89	A	97	ASP	-1	-0.879	-0.934	39.246	-0.081	-0.081	0.000	0.000	0.000
90	A	98	ASN	0	-0.094	-0.044	42.497	0.001	0.001	0.000	0.000	0.000
91	A	99	ASP	-1	-0.811	-0.891	38.727	-0.089	-0.089	0.000	0.000	0.000
92	A	100	ASP	-1	-0.774	-0.878	41.471	-0.069	-0.069	0.000	0.000	0.000
93	A	101	LEU	0	-0.104	-0.056	37.638	-0.002	-0.002	0.000	0.000	0.000
94	A	102	ARG	1	0.889	0.911	32.995	0.105	0.105	0.000	0.000	0.000
95	A	103	ARG	1	0.771	0.864	27.892	0.169	0.169	0.000	0.000	0.000
96	A	104	GLY	0	0.027	0.024	32.048	-0.006	-0.006	0.000	0.000	0.000
97	A	105	LYS	1	0.938	0.977	34.782	0.121	0.121	0.000	0.000	0.000
98	A	106	PRO	0	0.048	0.027	36.843	-0.002	-0.002	0.000	0.000	0.000
99	A	107	THR	0	0.000	0.009	38.188	-0.004	-0.004	0.000	0.000	0.000
100	A	108	ASN	0	-0.020	-0.036	38.554	0.008	0.008	0.000	0.000	0.000
101	A	109	HIS	0	0.050	0.012	40.837	0.004	0.004	0.000	0.000	0.000
102	A	110	LYS	1	0.788	0.897	43.116	0.071	0.071	0.000	0.000	0.000
103	A	111	VAL	0	-0.086	-0.022	41.121	0.001	0.001	0.000	0.000	0.000
104	A	112	PHE	0	-0.015	-0.018	40.809	0.003	0.003	0.000	0.000	0.000
105	A	113	GLY	0	0.035	0.028	45.890	0.003	0.003	0.000	0.000	0.000
106	A	114	GLU	-1	-0.859	-0.965	46.634	-0.061	-0.061	0.000	0.000	0.000
107	A	115	ASP	-1	-0.868	-0.928	47.585	-0.059	-0.059	0.000	0.000	0.000
108	A	116	VAL	0	-0.031	-0.028	44.726	0.000	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.016	0.024	43.095	-0.003	-0.003	0.000	0.000	0.000
110	A	118	VAL	0	0.025	0.013	42.989	-0.003	-0.003	0.000	0.000	0.000
111	A	119	LEU	0	0.033	0.021	44.182	-0.002	-0.002	0.000	0.000	0.000
112	A	120	ALA	0	0.000	-0.010	40.732	-0.001	-0.001	0.000	0.000	0.000
113	A	121	GLY	0	0.018	0.009	39.622	-0.004	-0.004	0.000	0.000	0.000
114	A	122	ASP	-1	-0.841	-0.932	40.320	-0.068	-0.068	0.000	0.000	0.000
115	A	123	ALA	0	-0.038	-0.007	41.913	0.001	0.001	0.000	0.000	0.000
116	A	124	LEU	0	-0.011	-0.017	35.264	-0.002	-0.002	0.000	0.000	0.000
117	A	125	LEU	0	-0.010	0.001	37.380	-0.003	-0.003	0.000	0.000	0.000
118	A	126	SER	0	-0.045	-0.042	39.029	0.000	0.000	0.000	0.000	0.000
119	A	127	PHE	0	0.004	-0.004	35.359	-0.001	-0.001	0.000	0.000	0.000
120	A	128	ALA	0	0.010	0.008	34.642	-0.003	-0.003	0.000	0.000	0.000
121	A	129	PHE	0	-0.023	-0.020	35.095	-0.002	-0.002	0.000	0.000	0.000
122	A	130	GLU	-1	-0.924	-0.951	37.544	-0.070	-0.070	0.000	0.000	0.000
123	A	131	HIS	0	-0.004	0.003	31.600	-0.005	-0.005	0.000	0.000	0.000
124	A	132	LEU	0	-0.006	-0.001	31.374	-0.002	-0.002	0.000	0.000	0.000
125	A	133	ALA	0	-0.027	-0.014	33.815	0.001	0.001	0.000	0.000	0.000
126	A	134	SER	0	-0.059	-0.033	36.458	0.005	0.005	0.000	0.000	0.000
127	A	135	ALA	0	-0.024	-0.010	32.467	0.002	0.002	0.000	0.000	0.000
128	A	136	THR	0	-0.051	-0.041	29.868	-0.009	-0.009	0.000	0.000	0.000
129	A	137	SER	0	0.024	0.019	29.146	0.005	0.005	0.000	0.000	0.000
130	A	138	SER	0	0.008	-0.006	31.956	0.002	0.002	0.000	0.000	0.000
131	A	139	ASP	-1	-0.945	-0.972	31.834	-0.057	-0.057	0.000	0.000	0.000
132	A	140	VAL	0	-0.060	-0.021	26.714	0.003	0.003	0.000	0.000	0.000
133	A	141	VAL	0	-0.020	0.005	28.750	0.002	0.002	0.000	0.000	0.000
134	A	142	SER	0	0.024	0.008	31.290	0.001	0.001	0.000	0.000	0.000
135	A	143	PRO	0	0.072	0.010	34.614	-0.002	-0.002	0.000	0.000	0.000
136	A	144	VAL	0	-0.007	0.001	36.484	-0.002	-0.002	0.000	0.000	0.000
137	A	145	ARG	1	0.813	0.908	28.582	0.058	0.058	0.000	0.000	0.000
138	A	146	VAL	0	0.054	0.035	33.291	-0.004	-0.004	0.000	0.000	0.000
139	A	147	VAL	0	-0.008	-0.008	34.605	-0.002	-0.002	0.000	0.000	0.000
140	A	148	ARG	1	0.795	0.882	32.974	0.054	0.054	0.000	0.000	0.000
141	A	149	ALA	0	0.017	0.007	31.709	-0.002	-0.002	0.000	0.000	0.000
142	A	150	VAL	0	0.028	0.008	33.262	-0.004	-0.004	0.000	0.000	0.000
143	A	151	GLY	0	0.016	0.005	36.406	0.000	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.805	-0.901	32.871	-0.068	-0.068	0.000	0.000	0.000
145	A	153	LEU	0	-0.014	-0.002	32.009	-0.003	-0.003	0.000	0.000	0.000
146	A	154	ALA	0	0.004	-0.004	34.471	-0.001	-0.001	0.000	0.000	0.000
147	A	155	LYS	1	0.804	0.875	36.931	0.055	0.055	0.000	0.000	0.000
148	A	156	ALA	0	-0.007	0.006	32.977	0.001	0.001	0.000	0.000	0.000
149	A	157	ILE	0	-0.005	-0.001	35.017	-0.004	-0.004	0.000	0.000	0.000
150	A	158	GLY	0	0.049	0.037	37.123	0.001	0.001	0.000	0.000	0.000
151	A	159	THR	0	-0.014	-0.031	40.177	-0.002	-0.002	0.000	0.000	0.000
152	A	160	GLU	-1	-0.860	-0.902	38.850	-0.050	-0.050	0.000	0.000	0.000
153	A	161	GLY	0	0.020	0.000	36.087	-0.003	-0.003	0.000	0.000	0.000
154	A	162	LEU	0	-0.015	-0.006	34.432	0.002	0.002	0.000	0.000	0.000
155	A	163	VAL	0	0.013	0.012	36.573	0.001	0.001	0.000	0.000	0.000
156	A	164	ALA	0	0.001	0.002	39.728	0.003	0.003	0.000	0.000	0.000
157	A	165	GLY	0	0.018	-0.002	37.765	0.002	0.002	0.000	0.000	0.000
158	A	166	GLN	0	-0.060	-0.061	38.325	0.002	0.002	0.000	0.000	0.000
159	A	167	VAL	0	-0.053	-0.018	40.422	0.002	0.002	0.000	0.000	0.000
160	A	168	VAL	0	-0.012	-0.002	41.655	0.003	0.003	0.000	0.000	0.000
161	A	169	ASP	-1	-0.846	-0.940	38.197	-0.076	-0.076	0.000	0.000	0.000
162	A	170	ILE	0	0.009	0.002	41.460	0.000	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.037	-0.006	45.050	0.003	0.003	0.000	0.000	0.000
164	A	180	VAL	0	0.013	-0.009	43.509	0.000	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.016	0.002	42.469	0.002	0.002	0.000	0.000	0.000
166	A	182	LEU	0	-0.008	-0.001	35.321	-0.002	-0.002	0.000	0.000	0.000
167	A	183	GLU	-1	-0.891	-0.948	38.091	-0.047	-0.047	0.000	0.000	0.000
168	A	184	HIS	0	-0.001	0.010	39.410	0.000	0.000	0.000	0.000	0.000
169	A	185	LEU	0	-0.016	-0.001	34.962	-0.002	-0.002	0.000	0.000	0.000
170	A	186	GLU	-1	-0.896	-0.962	33.770	-0.068	-0.068	0.000	0.000	0.000
171	A	187	PHE	0	0.009	0.010	35.090	-0.004	-0.004	0.000	0.000	0.000
172	A	188	ILE	0	0.018	0.017	36.274	-0.003	-0.003	0.000	0.000	0.000
173	A	189	HIS	0	0.006	0.018	31.697	-0.008	-0.008	0.000	0.000	0.000
174	A	190	LEU	0	0.006	-0.012	31.391	-0.008	-0.008	0.000	0.000	0.000
175	A	191	HIS	0	-0.073	-0.018	32.859	-0.003	-0.003	0.000	0.000	0.000
176	A	192	LYS	1	0.849	0.913	34.189	0.087	0.087	0.000	0.000	0.000
177	A	193	THR	0	-0.083	-0.035	27.795	-0.006	-0.006	0.000	0.000	0.000
178	A	194	ALA	0	-0.026	-0.007	28.296	-0.008	-0.008	0.000	0.000	0.000
179	A	195	ALA	0	0.066	0.041	28.930	-0.005	-0.005	0.000	0.000	0.000
180	A	196	LEU	0	0.052	0.022	29.672	-0.001	-0.001	0.000	0.000	0.000
181	A	197	LEU	0	-0.022	0.005	23.277	-0.012	-0.012	0.000	0.000	0.000
182	A	198	GLU	-1	-0.798	-0.878	25.740	-0.090	-0.090	0.000	0.000	0.000
183	A	199	ALA	0	0.008	0.009	27.686	0.000	0.000	0.000	0.000	0.000
184	A	200	SER	0	-0.029	-0.028	24.579	-0.003	-0.003	0.000	0.000	0.000
185	A	201	ALA	0	0.040	0.015	23.298	-0.005	-0.005	0.000	0.000	0.000
186	A	202	VAL	0	-0.022	-0.004	24.387	0.004	0.004	0.000	0.000	0.000
187	A	203	LEU	0	-0.001	-0.007	27.644	0.006	0.006	0.000	0.000	0.000
188	A	204	GLY	0	0.040	0.015	23.810	0.003	0.003	0.000	0.000	0.000
189	A	205	ALA	0	0.017	0.006	23.872	0.003	0.003	0.000	0.000	0.000
190	A	206	ILE	0	-0.070	-0.030	24.770	0.010	0.010	0.000	0.000	0.000
191	A	207	VAL	0	-0.005	-0.018	25.588	0.008	0.008	0.000	0.000	0.000
192	A	208	GLY	0	0.028	0.000	23.433	0.002	0.002	0.000	0.000	0.000
193	A	209	GLY	0	-0.008	-0.001	24.020	0.005	0.005	0.000	0.000	0.000
194	A	210	GLY	0	0.017	0.019	25.138	0.009	0.009	0.000	0.000	0.000
195	A	211	SER	0	-0.039	-0.059	25.697	0.002	0.002	0.000	0.000	0.000
196	A	212	ASP	-1	-0.809	-0.905	27.943	-0.051	-0.051	0.000	0.000	0.000
197	A	213	ASP	-1	-0.912	-0.946	28.050	-0.028	-0.028	0.000	0.000	0.000
198	A	214	GLU	-1	-0.802	-0.871	22.737	-0.052	-0.052	0.000	0.000	0.000
199	A	215	ILE	0	0.015	0.005	25.116	-0.010	-0.010	0.000	0.000	0.000
200	A	216	GLU	-1	-0.801	-0.894	27.279	-0.065	-0.065	0.000	0.000	0.000
201	A	217	ARG	1	0.798	0.889	22.955	0.024	0.024	0.000	0.000	0.000
202	A	218	LEU	0	0.016	0.014	20.420	-0.009	-0.009	0.000	0.000	0.000
203	A	219	ARG	1	0.762	0.861	24.058	0.059	0.059	0.000	0.000	0.000
204	A	220	LYS	1	0.876	0.934	26.643	0.051	0.051	0.000	0.000	0.000
205	A	221	PHE	0	0.040	0.018	17.719	-0.006	-0.006	0.000	0.000	0.000
206	A	222	ALA	0	-0.002	-0.001	22.986	-0.010	-0.010	0.000	0.000	0.000
207	A	223	ARG	1	0.825	0.874	24.170	0.070	0.070	0.000	0.000	0.000
208	A	224	CYS	0	-0.058	-0.018	23.610	0.002	0.002	0.000	0.000	0.000
209	A	225	ILE	0	0.019	-0.010	19.379	-0.006	-0.006	0.000	0.000	0.000
210	A	226	GLY	0	0.006	-0.002	22.619	-0.010	-0.010	0.000	0.000	0.000
211	A	227	LEU	0	0.013	0.000	25.789	-0.001	-0.001	0.000	0.000	0.000
212	A	228	LEU	0	-0.019	0.004	20.334	0.000	0.000	0.000	0.000	0.000
213	A	229	PHE	0	-0.027	-0.018	22.233	-0.011	-0.011	0.000	0.000	0.000
214	A	230	GLN	0	0.032	0.018	24.415	-0.009	-0.009	0.000	0.000	0.000
215	A	231	VAL	0	0.004	0.007	27.098	0.003	0.003	0.000	0.000	0.000
216	A	232	VAL	0	-0.013	-0.007	22.164	0.005	0.005	0.000	0.000	0.000
217	A	233	ASP	-1	-0.802	-0.894	25.242	-0.170	-0.170	0.000	0.000	0.000
218	A	234	ASP	-1	-0.846	-0.927	27.268	-0.087	-0.087	0.000	0.000	0.000
219	A	235	ILE	0	-0.047	-0.028	26.970	0.008	0.008	0.000	0.000	0.000
220	A	236	LEU	0	-0.009	0.016	23.347	0.004	0.004	0.000	0.000	0.000
221	A	237	ASP	-1	-0.809	-0.881	27.859	-0.100	-0.100	0.000	0.000	0.000
222	A	238	VAL	0	-0.043	-0.027	31.293	0.008	0.008	0.000	0.000	0.000
223	A	239	THR	0	-0.082	-0.057	28.690	0.003	0.003	0.000	0.000	0.000
224	A	240	LYS	1	0.707	0.858	28.614	0.094	0.094	0.000	0.000	0.000
225	A	253	LEU	0	0.020	0.012	40.732	0.000	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.026	0.002	40.597	0.004	0.004	0.000	0.000	0.000
227	A	255	ALA	0	0.011	-0.008	36.172	0.001	0.001	0.000	0.000	0.000
228	A	256	ASP	-1	-0.798	-0.862	36.766	-0.072	-0.072	0.000	0.000	0.000
229	A	257	LYS	1	0.731	0.835	38.481	0.064	0.064	0.000	0.000	0.000
230	A	258	LEU	0	-0.048	-0.009	39.202	0.002	0.002	0.000	0.000	0.000
231	A	259	THR	0	0.082	0.031	34.848	-0.001	-0.001	0.000	0.000	0.000
232	A	260	TYR	0	0.058	-0.009	31.519	0.007	0.007	0.000	0.000	0.000
233	A	261	PRO	0	-0.025	-0.018	32.401	0.005	0.005	0.000	0.000	0.000
234	A	262	LYS	1	0.820	0.912	35.029	0.070	0.070	0.000	0.000	0.000
235	A	263	ILE	0	-0.034	0.001	37.422	0.004	0.004	0.000	0.000	0.000
236	A	264	MET	0	-0.044	-0.015	33.086	0.002	0.002	0.000	0.000	0.000
237	A	265	GLY	0	0.039	0.035	36.650	0.003	0.003	0.000	0.000	0.000
238	A	266	LEU	0	0.015	0.000	30.693	-0.002	-0.002	0.000	0.000	0.000
239	A	267	GLU	-1	-0.825	-0.900	30.083	-0.067	-0.067	0.000	0.000	0.000
240	A	268	LYS	1	0.846	0.906	30.965	0.040	0.040	0.000	0.000	0.000
241	A	269	SER	0	0.041	0.016	30.787	-0.001	-0.001	0.000	0.000	0.000
242	A	270	ARG	1	0.902	0.931	27.093	0.073	0.073	0.000	0.000	0.000
243	A	271	GLU	-1	-0.769	-0.873	26.548	-0.047	-0.047	0.000	0.000	0.000
244	A	272	PHE	0	-0.039	-0.011	27.644	0.000	0.000	0.000	0.000	0.000
245	A	273	ALA	0	0.074	0.033	24.190	-0.002	-0.002	0.000	0.000	0.000
246	A	274	GLU	-1	-0.940	-0.972	22.602	-0.083	-0.083	0.000	0.000	0.000
247	A	275	LYS	1	0.818	0.899	23.214	0.052	0.052	0.000	0.000	0.000
248	A	276	LEU	0	-0.001	0.015	24.646	0.003	0.003	0.000	0.000	0.000
249	A	277	ASN	0	0.021	0.009	17.031	0.013	0.013	0.000	0.000	0.000
250	A	278	ARG	1	0.788	0.871	19.808	0.029	0.029	0.000	0.000	0.000
251	A	279	GLU	-1	-0.830	-0.899	21.320	-0.045	-0.045	0.000	0.000	0.000
252	A	280	ALA	0	-0.017	-0.004	19.888	0.001	0.001	0.000	0.000	0.000
253	A	281	ARG	1	0.870	0.916	15.343	0.075	0.075	0.000	0.000	0.000
254	A	282	ASP	-1	-0.815	-0.897	18.189	-0.012	-0.012	0.000	0.000	0.000
255	A	283	GLN	0	-0.063	-0.052	20.878	0.014	0.014	0.000	0.000	0.000
256	A	284	LEU	0	-0.020	-0.004	15.560	-0.002	-0.002	0.000	0.000	0.000
257	A	285	LEU	0	-0.031	0.002	17.489	0.017	0.017	0.000	0.000	0.000
258	A	286	GLY	0	-0.006	0.002	19.589	-0.007	-0.007	0.000	0.000	0.000
259	A	287	PHE	0	-0.006	0.016	17.867	-0.004	-0.004	0.000	0.000	0.000
260	A	288	ASP	-1	-0.884	-0.963	16.462	0.120	0.120	0.000	0.000	0.000
261	A	289	SER	0	-0.075	-0.049	11.976	0.002	0.002	0.000	0.000	0.000
262	A	290	ASP	-1	-0.825	-0.872	9.654	0.090	0.090	0.000	0.000	0.000
263	A	291	LYS	1	0.876	0.911	10.165	-0.030	-0.030	0.000	0.000	0.000
264	A	292	VAL	0	0.050	0.032	12.079	-0.054	-0.054	0.000	0.000	0.000
265	A	293	ALA	0	-0.018	0.003	8.005	-0.026	-0.026	0.000	0.000	0.000
266	A	294	PRO	0	0.007	0.002	10.087	-0.073	-0.073	0.000	0.000	0.000
267	A	295	LEU	0	0.026	0.013	11.628	-0.002	-0.002	0.000	0.000	0.000
268	A	296	LEU	0	0.033	0.011	10.617	0.012	0.012	0.000	0.000	0.000
269	A	297	ALA	0	-0.039	-0.018	9.290	-0.001	-0.001	0.000	0.000	0.000
270	A	298	LEU	0	-0.009	-0.002	11.286	0.006	0.006	0.000	0.000	0.000
271	A	299	ALA	0	0.043	0.018	14.732	0.021	0.021	0.000	0.000	0.000
272	A	300	ASN	0	0.022	0.006	12.194	0.046	0.046	0.000	0.000	0.000
273	A	301	TYR	0	-0.029	-0.008	13.697	0.016	0.016	0.000	0.000	0.000
274	A	302	ILE	0	-0.044	-0.027	15.326	0.020	0.020	0.000	0.000	0.000
275	A	303	ALA	0	0.004	0.016	18.025	0.020	0.020	0.000	0.000	0.000
276	A	304	TYR	0	-0.009	-0.007	16.205	0.018	0.018	0.000	0.000	0.000
277	A	305	ARG	1	0.792	0.894	18.068	0.183	0.183	0.000	0.000	0.000
278	A	306	GLN	0	-0.036	-0.013	18.941	0.031	0.031	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)