FMO DATABASE

FMODB ID: 94Q12

Calculation Name: 3O3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5175616.433152
FMO2-HF: Nuclear repulsion	5047664.179436
FMO2-HF: Total energy	-127952.253716
FMO2-MP2: Total energy	-128327.384776

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:41:GLU)

Summations of interaction energy for fragment #1(A:41:GLU)

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.
-60.606	-57.437	0.013	-1.381	-1.8	0.007

Interaction energy analysis for fragmet #1(A:41:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.925

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	43	LEU	0	0.034	0.018	3.800	1.006	2.766	-0.018	-0.916	-0.825	0.004
4	A	44	SER	0	0.026	-0.005	6.588	-0.127	-0.127	0.000	0.000	0.000	0.000
5	A	45	THR	0	0.020	0.014	3.883	-4.395	-3.719	0.013	-0.300	-0.388	0.002
6	A	46	LEU	0	0.007	0.017	4.606	-2.135	-2.001	-0.001	-0.008	-0.125	0.000
7	A	47	ILE	0	0.023	-0.002	5.961	-3.223	-3.223	0.000	0.000	0.000	0.000
8	A	48	HIS	0	-0.034	-0.014	9.357	-2.156	-2.156	0.000	0.000	0.000	0.000
9	A	49	GLN	0	0.007	0.000	7.754	-0.786	-0.786	0.000	0.000	0.000	0.000
10	A	50	ARG	1	0.886	0.942	9.305	-29.046	-29.046	0.000	0.000	0.000	0.000
11	A	51	MET	0	-0.014	0.009	11.430	-1.574	-1.574	0.000	0.000	0.000	0.000
12	A	52	GLN	0	-0.039	-0.017	11.987	0.380	0.380	0.000	0.000	0.000	0.000
13	A	53	GLU	-1	-0.930	-0.964	12.298	21.720	21.720	0.000	0.000	0.000	0.000
14	A	54	ALA	0	-0.056	-0.026	15.062	-1.188	-1.188	0.000	0.000	0.000	0.000
15	A	55	LYS	1	0.907	0.948	17.231	-16.871	-16.871	0.000	0.000	0.000	0.000
16	A	56	VAL	0	0.008	0.007	18.005	-0.853	-0.853	0.000	0.000	0.000	0.000
17	A	57	PRO	0	-0.049	-0.021	19.857	0.477	0.477	0.000	0.000	0.000	0.000
18	A	58	ALA	0	0.005	0.014	21.101	0.257	0.257	0.000	0.000	0.000	0.000
19	A	59	LEU	0	0.007	0.002	14.390	0.073	0.073	0.000	0.000	0.000	0.000
20	A	60	SER	0	0.002	0.000	18.369	0.336	0.336	0.000	0.000	0.000	0.000
21	A	61	VAL	0	0.003	0.003	13.701	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	62	SER	0	-0.040	-0.027	16.743	0.227	0.227	0.000	0.000	0.000	0.000
23	A	63	VAL	0	0.010	0.001	12.644	0.027	0.027	0.000	0.000	0.000	0.000
24	A	64	THR	0	-0.015	-0.008	15.814	0.212	0.212	0.000	0.000	0.000	0.000
25	A	65	ILE	0	0.064	0.022	13.803	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.924	0.960	16.871	-14.790	-14.790	0.000	0.000	0.000	0.000
27	A	67	GLY	0	0.017	0.016	19.810	-0.223	-0.223	0.000	0.000	0.000	0.000
28	A	68	VAL	0	-0.020	0.014	16.163	-0.248	-0.248	0.000	0.000	0.000	0.000
29	A	69	ARG	1	0.908	0.955	17.656	-12.914	-12.914	0.000	0.000	0.000	0.000
30	A	70	GLN	0	-0.011	0.008	11.718	0.704	0.704	0.000	0.000	0.000	0.000
31	A	71	ARG	1	0.836	0.876	15.929	-12.994	-12.994	0.000	0.000	0.000	0.000
32	A	72	PHE	0	-0.048	-0.033	10.835	0.974	0.974	0.000	0.000	0.000	0.000
33	A	73	VAL	0	0.020	0.028	15.679	-0.366	-0.366	0.000	0.000	0.000	0.000
34	A	74	TYR	0	0.012	-0.002	12.532	0.802	0.802	0.000	0.000	0.000	0.000
35	A	75	GLY	0	0.045	0.017	18.301	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	76	VAL	0	-0.024	-0.012	20.846	-0.306	-0.306	0.000	0.000	0.000	0.000
37	A	77	ALA	0	0.030	0.015	24.597	0.080	0.080	0.000	0.000	0.000	0.000
38	A	78	ASP	-1	-0.812	-0.875	26.830	9.386	9.386	0.000	0.000	0.000	0.000
39	A	79	VAL	0	-0.022	-0.034	26.507	0.092	0.092	0.000	0.000	0.000	0.000
40	A	80	ALA	0	-0.027	-0.002	28.993	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.051	-0.074	32.617	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	82	GLN	0	-0.020	-0.007	29.007	0.308	0.308	0.000	0.000	0.000	0.000
43	A	83	LYS	1	0.975	1.012	29.217	-9.405	-9.405	0.000	0.000	0.000	0.000
44	A	84	ALA	0	0.040	0.001	24.959	0.302	0.302	0.000	0.000	0.000	0.000
45	A	85	ASN	0	-0.036	-0.026	20.789	-0.871	-0.871	0.000	0.000	0.000	0.000
46	A	86	THR	0	0.000	-0.008	23.674	0.269	0.269	0.000	0.000	0.000	0.000
47	A	87	LEU	0	0.014	-0.011	22.357	0.125	0.125	0.000	0.000	0.000	0.000
48	A	88	ASP	-1	-0.899	-0.948	25.415	9.948	9.948	0.000	0.000	0.000	0.000
49	A	89	THR	0	-0.093	-0.033	25.738	-0.276	-0.276	0.000	0.000	0.000	0.000
50	A	90	VAL	0	0.006	0.004	27.215	0.234	0.234	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.023	-0.029	23.029	0.151	0.151	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.803	-0.872	27.811	9.226	9.226	0.000	0.000	0.000	0.000
53	A	93	LEU	0	0.005	-0.016	26.286	0.448	0.448	0.000	0.000	0.000	0.000
54	A	94	GLY	0	0.060	0.037	27.142	0.334	0.334	0.000	0.000	0.000	0.000
55	A	95	SER	0	0.002	-0.004	27.839	-0.350	-0.350	0.000	0.000	0.000	0.000
56	A	96	MET	0	-0.035	0.012	23.023	0.015	0.015	0.000	0.000	0.000	0.000
57	A	97	SER	0	-0.010	-0.010	27.781	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	98	LYS	1	0.867	0.941	31.040	-9.622	-9.622	0.000	0.000	0.000	0.000
59	A	99	ALA	0	0.041	0.041	29.256	-0.254	-0.254	0.000	0.000	0.000	0.000
60	A	100	PHE	0	-0.028	-0.013	29.217	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	101	THR	0	0.006	-0.021	33.611	-0.261	-0.261	0.000	0.000	0.000	0.000
62	A	102	GLY	0	0.010	0.001	34.801	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.011	0.005	33.340	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	104	VAL	0	0.015	0.002	35.909	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	105	VAL	0	0.017	0.009	39.049	-0.224	-0.224	0.000	0.000	0.000	0.000
66	A	106	GLN	0	-0.010	-0.017	36.982	-0.323	-0.323	0.000	0.000	0.000	0.000
67	A	107	ILE	0	-0.020	0.001	38.187	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	108	LEU	0	-0.016	-0.007	41.400	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.025	-0.018	41.767	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	110	GLN	0	-0.066	-0.019	42.016	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	111	GLU	-1	-0.880	-0.931	44.105	6.632	6.632	0.000	0.000	0.000	0.000
72	A	112	GLY	0	-0.038	-0.007	47.093	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	113	ARG	1	0.862	0.934	47.937	-6.329	-6.329	0.000	0.000	0.000	0.000
74	A	114	LEU	0	-0.004	0.023	44.315	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	115	ARG	1	0.961	0.972	46.378	-6.090	-6.090	0.000	0.000	0.000	0.000
76	A	116	GLN	0	0.045	0.009	40.662	0.161	0.161	0.000	0.000	0.000	0.000
77	A	117	GLY	0	0.005	-0.005	44.814	0.026	0.026	0.000	0.000	0.000	0.000
78	A	118	ASP	-1	-0.802	-0.898	47.955	6.125	6.125	0.000	0.000	0.000	0.000
79	A	119	ASP	-1	-0.812	-0.919	48.656	6.093	6.093	0.000	0.000	0.000	0.000
80	A	120	ILE	0	-0.005	-0.004	46.258	0.023	0.023	0.000	0.000	0.000	0.000
81	A	121	ILE	0	-0.059	-0.033	49.482	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.059	-0.030	52.993	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	123	TYR	0	0.005	-0.001	49.309	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	124	LEU	0	-0.050	-0.032	47.167	0.030	0.030	0.000	0.000	0.000	0.000
85	A	125	PRO	0	0.041	0.040	51.369	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	126	GLU	-1	-0.875	-0.951	52.853	5.756	5.756	0.000	0.000	0.000	0.000
87	A	127	MET	0	-0.041	0.010	47.188	0.022	0.022	0.000	0.000	0.000	0.000
88	A	128	ARG	1	0.843	0.924	51.851	-5.596	-5.596	0.000	0.000	0.000	0.000
89	A	129	LEU	0	0.056	0.034	46.790	0.044	0.044	0.000	0.000	0.000	0.000
90	A	130	ASN	0	0.023	0.022	50.688	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	131	TYR	0	0.003	0.039	47.594	0.164	0.164	0.000	0.000	0.000	0.000
92	A	132	GLN	0	-0.013	-0.011	50.831	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.011	0.008	53.091	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.955	0.971	55.698	-5.558	-5.558	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.035	0.020	54.069	0.098	0.098	0.000	0.000	0.000	0.000
96	A	136	ALA	0	-0.045	-0.035	49.874	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	137	SER	0	-0.032	-0.012	51.415	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	138	LEU	0	0.015	-0.006	45.455	0.107	0.107	0.000	0.000	0.000	0.000
99	A	139	THR	0	0.012	0.018	45.934	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	140	VAL	0	0.016	0.000	42.929	0.157	0.157	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.014	-0.010	41.604	0.209	0.209	0.000	0.000	0.000	0.000
102	A	142	ASP	-1	-0.771	-0.883	40.549	7.179	7.179	0.000	0.000	0.000	0.000
103	A	143	PHE	0	-0.040	-0.024	40.315	0.193	0.193	0.000	0.000	0.000	0.000
104	A	144	LEU	0	0.004	0.002	37.037	0.224	0.224	0.000	0.000	0.000	0.000
105	A	145	TYR	0	-0.035	0.000	35.601	0.362	0.362	0.000	0.000	0.000	0.000
106	A	146	HIS	0	-0.023	0.003	33.283	0.001	0.001	0.000	0.000	0.000	0.000
107	A	147	THR	0	0.011	0.021	37.297	0.126	0.126	0.000	0.000	0.000	0.000
108	A	148	SER	0	-0.022	-0.033	40.119	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	149	GLY	0	0.047	0.018	41.041	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	150	LEU	0	-0.025	-0.014	40.991	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	151	PRO	0	0.039	0.030	40.541	0.229	0.229	0.000	0.000	0.000	0.000
112	A	152	PHE	0	0.028	0.044	33.845	0.050	0.050	0.000	0.000	0.000	0.000
113	A	153	SER	0	-0.011	-0.009	38.807	0.126	0.126	0.000	0.000	0.000	0.000
114	A	154	THR	0	-0.007	-0.048	40.429	0.009	0.009	0.000	0.000	0.000	0.000
115	A	155	LEU	0	-0.025	-0.002	33.937	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	156	ALA	0	0.074	0.025	38.301	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.837	0.928	39.848	-6.801	-6.801	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.024	-0.029	39.991	-0.128	-0.128	0.000	0.000	0.000	0.000
119	A	159	GLU	-1	-0.945	-0.962	35.807	8.538	8.538	0.000	0.000	0.000	0.000
120	A	160	ASN	0	-0.016	-0.010	39.258	0.044	0.044	0.000	0.000	0.000	0.000
121	A	161	PRO	0	-0.005	-0.001	41.578	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	162	MET	0	-0.057	-0.018	43.996	-0.171	-0.171	0.000	0.000	0.000	0.000
123	A	163	PRO	0	0.002	0.001	47.519	0.001	0.001	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.039	0.018	49.799	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	165	SER	0	-0.029	-0.023	48.941	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	166	ALA	0	0.058	0.059	48.696	0.116	0.116	0.000	0.000	0.000	0.000
127	A	167	VAL	0	0.099	0.032	44.053	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	168	ALA	0	0.029	0.011	46.880	0.018	0.018	0.000	0.000	0.000	0.000
129	A	169	GLN	0	0.006	-0.014	49.563	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	170	GLN	0	-0.010	0.000	44.782	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	171	LEU	0	-0.017	-0.022	43.701	0.059	0.059	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.884	0.949	47.847	-5.613	-5.613	0.000	0.000	0.000	0.000
133	A	173	ASN	0	-0.093	-0.053	51.462	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	174	GLU	-1	-0.863	-0.915	45.741	6.723	6.723	0.000	0.000	0.000	0.000
135	A	175	ASN	0	-0.025	-0.029	48.371	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	176	LEU	0	-0.014	-0.021	45.592	0.125	0.125	0.000	0.000	0.000	0.000
137	A	177	LEU	0	-0.022	-0.021	40.319	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	178	PHE	0	-0.067	-0.037	39.796	0.018	0.018	0.000	0.000	0.000	0.000
139	A	179	ALA	0	0.029	0.012	45.110	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.007	0.000	44.747	0.148	0.148	0.000	0.000	0.000	0.000
141	A	181	GLY	0	0.039	0.000	42.642	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	182	ALA	0	-0.056	-0.005	42.686	0.078	0.078	0.000	0.000	0.000	0.000
143	A	183	LYS	1	0.929	0.947	38.677	-7.770	-7.770	0.000	0.000	0.000	0.000
144	A	184	PHE	0	0.049	0.040	31.218	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.046	-0.031	35.313	0.152	0.152	0.000	0.000	0.000	0.000
146	A	186	TYR	0	-0.037	-0.005	30.289	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	187	ALA	0	0.043	0.021	33.943	0.013	0.013	0.000	0.000	0.000	0.000
148	A	188	SER	0	-0.009	-0.023	33.593	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	189	ALA	0	0.074	0.033	35.181	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	190	ASN	0	0.049	0.056	37.338	-0.431	-0.431	0.000	0.000	0.000	0.000
151	A	191	TYR	0	0.017	-0.047	34.966	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.741	-0.847	37.946	7.965	7.965	0.000	0.000	0.000	0.000
153	A	193	VAL	0	-0.035	-0.007	40.275	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	194	LEU	0	-0.008	-0.004	38.138	-0.135	-0.135	0.000	0.000	0.000	0.000
155	A	195	GLY	0	0.031	0.017	41.072	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	196	ALA	0	0.020	0.013	41.955	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	197	VAL	0	-0.008	0.001	44.534	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.007	0.000	40.389	-0.108	-0.108	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.887	-0.924	44.885	6.682	6.682	0.000	0.000	0.000	0.000
160	A	200	ASN	0	-0.039	-0.015	47.171	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	201	VAL	0	-0.011	0.001	47.728	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	202	THR	0	-0.085	-0.080	45.884	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	203	GLY	0	-0.001	0.012	49.219	-0.096	-0.096	0.000	0.000	0.000	0.000
164	A	204	LYS	1	0.900	0.961	47.623	-6.340	-6.340	0.000	0.000	0.000	0.000
165	A	205	THR	0	-0.013	-0.014	45.847	0.120	0.120	0.000	0.000	0.000	0.000
166	A	206	PHE	0	0.050	0.012	37.440	0.072	0.072	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.032	-0.047	40.480	0.081	0.081	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.914	-0.952	41.567	6.517	6.517	0.000	0.000	0.000	0.000
169	A	209	VAL	0	0.037	0.029	41.975	0.045	0.045	0.000	0.000	0.000	0.000
170	A	210	ILE	0	-0.027	-0.006	36.460	0.115	0.115	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.014	-0.007	38.690	0.154	0.154	0.000	0.000	0.000	0.000
172	A	212	GLU	-1	-0.927	-0.968	40.349	6.701	6.701	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.773	0.852	40.638	-6.978	-6.978	0.000	0.000	0.000	0.000
174	A	214	LEU	0	0.003	-0.002	34.418	0.129	0.129	0.000	0.000	0.000	0.000
175	A	215	THR	0	0.008	0.005	34.381	0.024	0.024	0.000	0.000	0.000	0.000
176	A	216	GLN	0	0.007	0.013	36.279	0.031	0.031	0.000	0.000	0.000	0.000
177	A	217	PRO	0	-0.056	-0.017	38.336	0.034	0.034	0.000	0.000	0.000	0.000
178	A	218	LEU	0	-0.039	-0.030	32.525	0.108	0.108	0.000	0.000	0.000	0.000
179	A	219	GLY	0	0.002	0.020	33.779	0.221	0.221	0.000	0.000	0.000	0.000
180	A	220	MET	0	-0.124	-0.039	30.334	0.177	0.177	0.000	0.000	0.000	0.000
181	A	221	SER	0	0.001	-0.006	33.400	-0.153	-0.153	0.000	0.000	0.000	0.000
182	A	222	ALA	0	-0.031	-0.020	31.190	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	223	THR	0	-0.058	-0.044	31.378	0.153	0.153	0.000	0.000	0.000	0.000
184	A	224	VAL	0	0.001	0.002	33.195	-0.285	-0.285	0.000	0.000	0.000	0.000
185	A	225	ALA	0	0.015	0.014	35.165	0.210	0.210	0.000	0.000	0.000	0.000
186	A	226	VAL	0	-0.016	0.013	36.370	-0.206	-0.206	0.000	0.000	0.000	0.000
187	A	227	LYS	1	0.920	0.944	38.888	-7.135	-7.135	0.000	0.000	0.000	0.000
188	A	228	GLY	0	-0.012	-0.023	41.476	-0.139	-0.139	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.937	-0.949	40.483	7.162	7.162	0.000	0.000	0.000	0.000
190	A	230	GLU	-1	-0.787	-0.887	40.542	7.363	7.363	0.000	0.000	0.000	0.000
191	A	231	ILE	0	-0.030	-0.015	38.563	0.219	0.219	0.000	0.000	0.000	0.000
192	A	232	ILE	0	0.021	0.008	34.599	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	233	VAL	0	0.014	0.001	35.869	0.150	0.150	0.000	0.000	0.000	0.000
194	A	234	ASN	0	-0.013	-0.023	31.378	0.073	0.073	0.000	0.000	0.000	0.000
195	A	235	LYS	1	0.754	0.884	30.667	-8.797	-8.797	0.000	0.000	0.000	0.000
196	A	236	ALA	0	-0.013	-0.008	27.249	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	237	SER	0	-0.035	-0.021	29.263	-0.297	-0.297	0.000	0.000	0.000	0.000
198	A	238	GLY	0	0.039	0.006	28.420	0.400	0.400	0.000	0.000	0.000	0.000
199	A	239	TYR	0	-0.020	-0.029	26.549	-0.325	-0.325	0.000	0.000	0.000	0.000
200	A	240	LYS	1	0.958	0.982	27.503	-9.174	-9.174	0.000	0.000	0.000	0.000
201	A	241	LEU	0	0.041	0.002	22.902	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	242	GLY	0	-0.053	0.034	26.821	-0.219	-0.219	0.000	0.000	0.000	0.000
203	A	243	PHE	0	0.058	-0.021	28.781	-0.279	-0.279	0.000	0.000	0.000	0.000
204	A	244	GLY	0	0.002	-0.008	27.175	0.494	0.494	0.000	0.000	0.000	0.000
205	A	245	LYS	1	0.936	0.979	25.481	-11.706	-11.706	0.000	0.000	0.000	0.000
206	A	246	PRO	0	0.017	0.027	27.594	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	247	VAL	0	0.029	-0.002	30.819	0.173	0.173	0.000	0.000	0.000	0.000
208	A	248	LEU	0	-0.025	-0.024	32.235	-0.221	-0.221	0.000	0.000	0.000	0.000
209	A	249	PHE	0	-0.068	-0.034	32.734	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	250	HIS	0	-0.013	0.009	34.096	-0.125	-0.125	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.041	0.025	37.731	-0.186	-0.186	0.000	0.000	0.000	0.000
212	A	252	PRO	0	0.009	0.001	39.062	0.169	0.169	0.000	0.000	0.000	0.000
213	A	253	LEU	0	0.003	0.012	35.495	0.073	0.073	0.000	0.000	0.000	0.000
214	A	254	ALA	0	0.017	0.011	39.330	-0.192	-0.192	0.000	0.000	0.000	0.000
215	A	255	ARG	1	0.990	0.986	40.182	-6.640	-6.640	0.000	0.000	0.000	0.000
216	A	256	ASN	0	-0.047	-0.043	41.610	0.078	0.078	0.000	0.000	0.000	0.000
217	A	257	HIS	1	0.817	0.900	34.866	-8.291	-8.291	0.000	0.000	0.000	0.000
218	A	258	VAL	0	-0.001	-0.004	36.747	0.290	0.290	0.000	0.000	0.000	0.000
219	A	259	PRO	0	0.004	0.012	35.802	0.263	0.263	0.000	0.000	0.000	0.000
220	A	260	ALA	0	-0.012	0.014	34.574	0.242	0.242	0.000	0.000	0.000	0.000
221	A	261	ALA	0	-0.048	-0.043	32.041	0.343	0.343	0.000	0.000	0.000	0.000
222	A	262	TYR	0	0.029	0.025	32.003	0.172	0.172	0.000	0.000	0.000	0.000
223	A	263	ILE	0	0.038	0.040	31.797	-0.147	-0.147	0.000	0.000	0.000	0.000
224	A	264	HIS	0	-0.019	-0.004	31.080	0.342	0.342	0.000	0.000	0.000	0.000
225	A	265	SER	0	0.053	0.013	28.095	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	266	THR	0	0.068	0.041	26.875	0.199	0.199	0.000	0.000	0.000	0.000
227	A	267	LEU	0	-0.010	-0.017	19.641	0.072	0.072	0.000	0.000	0.000	0.000
228	A	268	PRO	0	0.013	-0.008	23.883	0.185	0.185	0.000	0.000	0.000	0.000
229	A	269	ASP	-1	-0.692	-0.821	25.809	9.576	9.576	0.000	0.000	0.000	0.000
230	A	270	MET	0	-0.017	-0.008	24.036	-0.202	-0.202	0.000	0.000	0.000	0.000
231	A	271	GLU	-1	-0.789	-0.850	21.593	13.343	13.343	0.000	0.000	0.000	0.000
232	A	272	ILE	0	0.046	0.040	24.313	0.033	0.033	0.000	0.000	0.000	0.000
233	A	273	TRP	0	0.021	-0.009	26.332	-0.258	-0.258	0.000	0.000	0.000	0.000
234	A	274	ILE	0	-0.020	-0.017	20.942	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	275	ASP	-1	-0.867	-0.940	24.563	11.886	11.886	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.000	0.005	26.609	-0.217	-0.217	0.000	0.000	0.000	0.000
237	A	277	TRP	0	-0.016	-0.023	27.024	-0.281	-0.281	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.073	-0.033	22.286	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	279	HIS	0	-0.041	-0.013	25.825	-0.353	-0.353	0.000	0.000	0.000	0.000
240	A	280	ARG	1	0.993	1.004	28.770	-10.212	-10.212	0.000	0.000	0.000	0.000
241	A	281	LYS	1	0.889	0.917	31.106	-9.702	-9.702	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.008	0.011	33.694	-0.247	-0.247	0.000	0.000	0.000	0.000
243	A	283	LEU	0	-0.018	0.011	33.220	-0.217	-0.217	0.000	0.000	0.000	0.000
244	A	284	PRO	0	0.052	0.011	37.012	-0.134	-0.134	0.000	0.000	0.000	0.000
245	A	285	ALA	0	0.017	0.007	39.729	0.114	0.114	0.000	0.000	0.000	0.000
246	A	286	THR	0	0.031	0.018	40.967	0.127	0.127	0.000	0.000	0.000	0.000
247	A	287	LEU	0	0.074	0.033	36.264	0.055	0.055	0.000	0.000	0.000	0.000
248	A	288	ARG	1	0.896	0.964	35.962	-7.566	-7.566	0.000	0.000	0.000	0.000
249	A	289	GLU	-1	-0.916	-0.974	36.491	7.870	7.870	0.000	0.000	0.000	0.000
250	A	290	ALA	0	0.023	0.025	38.146	0.089	0.089	0.000	0.000	0.000	0.000
251	A	291	MET	0	-0.015	-0.003	32.105	0.172	0.172	0.000	0.000	0.000	0.000
252	A	292	SER	0	-0.012	-0.014	33.366	0.343	0.343	0.000	0.000	0.000	0.000
253	A	293	ASN	0	-0.012	-0.004	34.742	0.173	0.173	0.000	0.000	0.000	0.000
254	A	294	SER	0	-0.021	-0.015	33.358	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	295	TRP	0	0.011	-0.006	26.546	0.235	0.235	0.000	0.000	0.000	0.000
256	A	296	ARG	1	0.932	0.984	31.605	-7.787	-7.787	0.000	0.000	0.000	0.000
257	A	297	GLY	0	0.007	0.001	32.747	-0.057	-0.057	0.000	0.000	0.000	0.000
258	A	298	ASN	0	0.011	-0.006	33.552	-0.293	-0.293	0.000	0.000	0.000	0.000
259	A	299	SER	0	-0.001	-0.019	35.523	0.151	0.151	0.000	0.000	0.000	0.000
260	A	300	ASP	-1	-0.980	-0.971	36.725	7.271	7.271	0.000	0.000	0.000	0.000
261	A	301	VAL	0	-0.020	0.000	35.734	-0.114	-0.114	0.000	0.000	0.000	0.000
262	A	302	PRO	0	-0.025	-0.018	37.281	0.147	0.147	0.000	0.000	0.000	0.000
263	A	303	LEU	0	-0.028	0.001	32.459	0.194	0.194	0.000	0.000	0.000	0.000
264	A	304	ALA	0	0.007	0.009	30.671	-0.188	-0.188	0.000	0.000	0.000	0.000
265	A	305	ALA	0	-0.032	-0.031	31.656	0.085	0.085	0.000	0.000	0.000	0.000
266	A	306	ASP	-1	-0.921	-0.960	26.296	11.257	11.257	0.000	0.000	0.000	0.000
267	A	307	ASN	0	0.003	0.004	26.361	0.324	0.324	0.000	0.000	0.000	0.000
268	A	308	ARG	1	0.964	0.968	28.045	-9.878	-9.878	0.000	0.000	0.000	0.000
269	A	309	ILE	0	-0.018	0.007	23.969	-0.166	-0.166	0.000	0.000	0.000	0.000
270	A	310	LEU	0	-0.010	0.007	28.304	-0.342	-0.342	0.000	0.000	0.000	0.000
271	A	311	TYR	0	-0.010	-0.013	29.474	0.218	0.218	0.000	0.000	0.000	0.000
272	A	312	ALA	0	0.011	0.002	31.111	-0.286	-0.286	0.000	0.000	0.000	0.000
273	A	313	SER	0	-0.021	-0.007	32.860	-0.233	-0.233	0.000	0.000	0.000	0.000
274	A	314	GLY	0	0.021	0.008	31.589	0.052	0.052	0.000	0.000	0.000	0.000
275	A	315	TRP	0	-0.057	-0.031	24.593	0.495	0.495	0.000	0.000	0.000	0.000
276	A	316	PHE	0	-0.004	0.019	25.294	-0.364	-0.364	0.000	0.000	0.000	0.000
277	A	317	ILE	0	-0.029	-0.028	25.839	0.353	0.353	0.000	0.000	0.000	0.000
278	A	318	ASP	-1	-0.812	-0.915	22.970	12.457	12.457	0.000	0.000	0.000	0.000
279	A	319	GLN	0	0.040	-0.002	24.554	0.320	0.320	0.000	0.000	0.000	0.000
280	A	320	ASN	0	-0.031	-0.006	22.188	0.008	0.008	0.000	0.000	0.000	0.000
281	A	321	GLN	0	-0.079	-0.045	18.344	1.111	1.111	0.000	0.000	0.000	0.000
282	A	322	GLY	0	-0.003	0.019	20.208	0.565	0.565	0.000	0.000	0.000	0.000
283	A	323	PRO	0	-0.003	-0.020	22.877	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	324	TYR	0	-0.009	0.006	17.240	0.615	0.615	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.018	-0.004	22.220	-0.352	-0.352	0.000	0.000	0.000	0.000
286	A	326	SER	0	-0.001	0.002	21.026	0.443	0.443	0.000	0.000	0.000	0.000
287	A	327	HIS	0	0.060	0.013	22.817	-0.846	-0.846	0.000	0.000	0.000	0.000
288	A	328	GLY	0	0.042	0.035	22.807	0.491	0.491	0.000	0.000	0.000	0.000
289	A	329	GLY	0	-0.037	-0.027	23.567	-0.637	-0.637	0.000	0.000	0.000	0.000
290	A	330	GLN	0	-0.056	-0.055	24.329	0.272	0.272	0.000	0.000	0.000	0.000
291	A	331	ASN	0	0.012	-0.001	26.605	-0.428	-0.428	0.000	0.000	0.000	0.000
292	A	332	PRO	0	-0.021	-0.021	28.263	0.339	0.339	0.000	0.000	0.000	0.000
293	A	333	ASN	0	0.007	0.004	28.688	0.292	0.292	0.000	0.000	0.000	0.000
294	A	334	PHE	0	0.043	0.034	25.857	0.231	0.231	0.000	0.000	0.000	0.000
295	A	335	SER	0	-0.046	-0.033	21.956	0.033	0.033	0.000	0.000	0.000	0.000
296	A	336	SER	0	0.008	0.007	21.183	0.276	0.276	0.000	0.000	0.000	0.000
297	A	337	CYS	0	-0.005	-0.006	12.686	1.089	1.089	0.000	0.000	0.000	0.000
298	A	338	ILE	0	0.017	0.002	20.105	0.241	0.241	0.000	0.000	0.000	0.000
299	A	339	ALA	0	0.022	0.000	17.673	-0.185	-0.185	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.011	-0.008	19.655	0.221	0.221	0.000	0.000	0.000	0.000
301	A	341	ARG	1	0.903	0.956	15.019	-16.959	-16.959	0.000	0.000	0.000	0.000
302	A	342	PRO	0	0.012	-0.013	20.981	0.205	0.205	0.000	0.000	0.000	0.000
303	A	343	ASP	-1	-0.871	-0.919	22.934	11.563	11.563	0.000	0.000	0.000	0.000
304	A	344	GLN	0	-0.090	-0.044	16.122	0.743	0.743	0.000	0.000	0.000	0.000
305	A	345	GLN	0	-0.020	-0.027	19.652	0.554	0.554	0.000	0.000	0.000	0.000
306	A	346	ILE	0	-0.009	0.002	15.466	0.402	0.402	0.000	0.000	0.000	0.000
307	A	347	GLY	0	0.028	0.012	18.620	-0.635	-0.635	0.000	0.000	0.000	0.000
308	A	348	ILE	0	-0.043	-0.016	14.067	0.647	0.647	0.000	0.000	0.000	0.000
309	A	349	VAL	0	0.036	0.014	17.540	-0.627	-0.627	0.000	0.000	0.000	0.000
310	A	350	ALA	0	0.007	0.002	16.381	0.650	0.650	0.000	0.000	0.000	0.000
311	A	351	LEU	0	-0.014	-0.017	18.402	-0.648	-0.648	0.000	0.000	0.000	0.000
312	A	352	ALA	0	0.066	0.035	19.684	0.500	0.500	0.000	0.000	0.000	0.000
313	A	353	ASN	0	0.029	0.014	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	354	MET	0	-0.003	0.016	22.966	-0.386	-0.386	0.000	0.000	0.000	0.000
315	A	355	ASN	0	-0.060	0.023	23.282	0.833	0.833	0.000	0.000	0.000	0.000
316	A	356	SER	0	0.059	0.015	19.199	0.183	0.183	0.000	0.000	0.000	0.000
317	A	357	ASN	0	0.066	0.011	20.766	-0.131	-0.131	0.000	0.000	0.000	0.000
318	A	358	LEU	0	0.014	0.009	14.642	0.050	0.050	0.000	0.000	0.000	0.000
319	A	359	ILE	0	-0.004	0.002	15.783	0.889	0.889	0.000	0.000	0.000	0.000
320	A	360	LEU	0	-0.023	-0.007	17.463	0.175	0.175	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.025	-0.001	13.014	-1.267	-1.267	0.000	0.000	0.000	0.000
322	A	362	LEU	0	0.012	0.018	11.532	1.046	1.046	0.000	0.000	0.000	0.000
323	A	364	ALA	0	0.058	0.039	13.970	0.440	0.440	0.000	0.000	0.000	0.000
324	A	365	ASP	-1	-0.830	-0.920	9.180	24.685	24.685	0.000	0.000	0.000	0.000
325	A	366	ILE	0	-0.009	-0.010	9.263	2.113	2.113	0.000	0.000	0.000	0.000
326	A	367	ASP	-1	-0.822	-0.913	10.504	18.534	18.534	0.000	0.000	0.000	0.000
327	A	368	ASN	0	-0.007	-0.002	9.949	-0.769	-0.769	0.000	0.000	0.000	0.000
328	A	369	TYR	0	-0.030	-0.016	3.353	-2.153	-1.674	0.020	-0.155	-0.344	0.001
329	A	370	LEU	0	-0.022	-0.021	7.974	0.491	0.491	0.000	0.000	0.000	0.000
330	A	371	ARG	1	0.865	0.953	10.764	-20.052	-20.052	0.000	0.000	0.000	0.000
331	A	372	ILE	0	-0.061	-0.043	9.481	-0.785	-0.785	0.000	0.000	0.000	0.000
332	A	373	GLY	0	0.029	0.034	6.353	1.101	1.101	0.000	0.000	0.000	0.000
333	A	374	LYS	1	0.930	0.963	4.914	-25.660	-25.540	-0.001	-0.002	-0.118	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)