FMO DATABASE

FMODB ID: N9M1Q

Calculation Name: 2V78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V78

Chain ID: A

ChEMBL ID:

UniProt ID: Q97U29

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4775376.039955
FMO2-HF: Nuclear repulsion	4655664.925172
FMO2-HF: Total energy	-119711.114783
FMO2-MP2: Total energy	-120067.455205

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-8.897	0.586	11.167	-6.432	-14.215	-0.042

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.003

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	4	VAL	0	-0.021	-0.011	2.300	-1.321	1.655	0.705	-1.476	-2.204	-0.003
4	A	5	ILE	0	0.018	0.013	2.447	-1.852	-0.346	2.014	-1.014	-2.507	-0.007
5	A	6	ALA	0	0.001	0.009	4.352	0.098	0.158	0.001	-0.025	-0.035	0.000
6	A	7	LEU	0	-0.009	0.004	7.971	0.105	0.105	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.067	0.029	10.419	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.807	-0.860	13.482	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.025	0.000	13.742	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.057	-0.028	15.825	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.043	-0.011	19.332	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.024	0.022	21.911	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.017	-0.021	23.963	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.056	0.037	26.488	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.013	-0.012	29.319	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.013	-0.005	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.013	-0.006	34.312	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.011	-0.001	36.125	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.029	0.028	37.366	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.036	-0.017	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.067	0.006	33.305	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.917	0.974	37.570	0.040	0.040	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.032	-0.019	40.776	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.027	0.006	35.244	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.006	-0.002	38.676	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.035	-0.008	35.279	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.030	-0.010	30.780	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.796	-0.863	27.426	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.913	0.955	23.073	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	HIS	1	0.857	0.913	21.646	0.066	0.066	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.029	0.021	16.217	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.045	0.026	17.439	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.016	0.013	16.737	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.062	-0.039	15.839	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.706	-0.856	11.280	-0.385	-0.385	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.017	0.017	11.160	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.056	-0.049	12.000	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.007	0.007	8.631	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.029	-0.027	7.784	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.001	0.012	8.904	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.015	0.000	11.507	0.019	0.019	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.015	-0.002	5.900	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.035	-0.015	6.349	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.788	0.897	8.823	0.236	0.236	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.031	-0.032	11.157	0.105	0.105	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.031	-0.021	10.014	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.033	0.008	5.765	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.005	0.002	2.196	-2.059	-1.058	3.377	-1.810	-2.568	-0.011
49	A	50	CYS	0	0.042	0.008	2.645	-3.236	-2.436	2.432	-1.202	-2.030	-0.016
50	A	51	SER	0	-0.053	-0.022	2.434	0.336	0.380	2.155	-0.056	-2.143	-0.002
51	A	52	LEU	0	0.030	0.008	3.505	-0.230	-0.229	0.015	0.127	-0.143	0.000
52	A	53	ILE	0	-0.062	-0.032	5.986	0.185	0.185	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.015	0.000	8.650	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.779	0.889	12.327	0.073	0.073	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.002	0.008	15.344	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.071	0.027	17.942	0.013	0.013	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.051	-0.034	20.693	0.020	0.020	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.797	-0.891	22.275	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.894	-0.961	22.436	0.070	0.070	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.008	0.001	22.269	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.075	0.031	18.917	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.936	0.966	17.631	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.010	0.010	18.156	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.026	0.012	14.206	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.007	0.009	12.906	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.960	-0.985	13.462	0.157	0.157	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.042	-0.057	14.931	0.026	0.026	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.007	-0.020	10.260	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.956	0.984	10.866	-0.282	-0.282	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.055	-0.031	11.878	0.032	0.032	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.023	-0.002	12.323	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.043	0.031	9.542	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.061	-0.023	6.266	0.034	0.034	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.855	-0.899	3.570	1.646	2.057	0.008	-0.089	-0.329	0.000
75	A	76	THR	0	0.017	-0.017	5.652	-0.255	-0.255	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.072	-0.054	6.407	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.848	0.916	6.473	-0.657	-0.657	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.037	0.039	8.852	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.927	0.971	11.530	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.004	0.007	14.417	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.814	-0.903	17.985	0.023	0.023	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.008	-0.019	20.360	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.907	-0.940	23.635	0.016	0.016	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.059	-0.045	23.708	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.032	0.001	24.159	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.007	-0.032	19.805	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.002	0.010	21.546	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.002	0.002	22.251	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.083	-0.077	21.457	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.001	0.019	26.446	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.004	0.000	25.615	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.009	0.007	29.735	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.963	0.966	32.327	0.062	0.062	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.038	-0.020	33.757	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.019	0.015	36.530	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.040	0.006	37.496	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.016	-0.001	36.833	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.044	0.010	36.891	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.020	-0.023	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.952	0.998	31.894	0.101	0.101	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.018	0.005	28.967	0.010	0.010	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.964	-0.970	30.724	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.019	-0.002	24.589	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.025	-0.022	29.030	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.041	0.003	24.069	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.008	0.007	27.162	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.922	0.930	20.105	0.145	0.145	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.959	0.984	24.944	0.049	0.049	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.039	0.020	25.876	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.039	-0.009	21.657	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.050	0.017	19.939	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.038	0.020	17.492	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.088	-0.044	17.841	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.864	0.913	19.776	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.017	0.015	12.315	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.011	-0.005	15.684	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.061	0.013	15.029	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.950	-0.963	14.847	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.807	-0.897	12.299	0.007	0.007	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.047	-0.012	10.013	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.022	-0.030	9.341	0.070	0.070	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.873	-0.954	9.181	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.018	-0.013	9.592	-0.154	-0.154	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.001	0.013	3.284	-1.795	-0.654	0.087	-0.337	-0.892	-0.002
125	A	126	VAL	0	0.042	0.017	4.631	-0.486	-0.416	-0.001	-0.004	-0.064	0.000
126	A	127	ARG	1	0.971	0.992	6.216	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.037	-0.013	4.335	-0.323	-0.186	-0.001	-0.009	-0.126	0.000
128	A	129	SER	0	-0.036	-0.003	2.687	-2.270	-1.237	0.373	-0.487	-0.919	-0.001
129	A	130	ARG	1	0.816	0.904	4.111	3.047	3.350	0.002	-0.050	-0.255	0.000
130	A	131	LEU	0	-0.033	0.001	5.283	0.708	0.708	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.017	0.021	5.456	-0.447	-0.447	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.070	0.056	7.631	0.129	0.129	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.011	-0.028	10.026	0.054	0.054	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.030	-0.025	12.975	0.011	0.011	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.067	0.023	16.628	0.015	0.015	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.058	-0.036	18.836	0.035	0.035	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.014	-0.035	14.582	0.040	0.040	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.032	-0.013	17.753	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.012	0.006	19.923	0.019	0.019	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.101	-0.040	17.636	0.020	0.020	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.016	-0.027	20.929	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.914	-0.953	21.612	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.012	-0.026	19.557	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.046	0.027	17.134	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.912	0.964	16.833	0.125	0.125	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.896	-0.965	18.100	-0.194	-0.194	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.047	-0.015	13.826	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.014	-0.001	13.524	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.001	0.015	14.415	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.907	0.967	13.792	0.103	0.103	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.016	-0.012	9.850	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.007	-0.026	11.342	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.935	-0.962	13.275	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.074	-0.028	10.707	0.014	0.014	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.026	0.001	9.297	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.904	0.955	7.081	1.728	1.728	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.029	-0.022	9.724	0.158	0.158	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.907	0.961	9.948	0.464	0.464	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.014	-0.027	11.419	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.021	0.001	12.922	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.894	-0.943	15.535	-0.324	-0.324	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.003	-0.017	17.760	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.034	-0.008	19.203	0.042	0.042	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.026	0.014	22.048	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.952	0.981	23.254	0.183	0.183	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.032	0.004	26.554	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.893	0.946	29.380	0.097	0.097	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.054	-0.022	23.360	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	TRP	0	0.044	0.040	23.273	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.022	-0.013	28.617	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.014	0.006	31.166	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.077	0.012	30.559	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.905	-0.926	30.582	-0.131	-0.131	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.935	0.971	27.056	0.123	0.123	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.034	0.024	26.354	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.935	0.974	26.030	0.120	0.120	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.953	-0.982	27.181	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.021	-0.027	22.558	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.004	-0.004	21.698	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.027	-0.022	22.689	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.013	0.003	24.001	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.022	-0.005	17.897	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.025	-0.028	20.160	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.925	0.969	21.940	0.178	0.178	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.895	0.963	21.047	0.208	0.208	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.003	0.002	16.954	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.857	-0.902	17.672	-0.358	-0.358	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.067	-0.049	15.830	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.861	-0.935	13.807	-0.548	-0.548	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.008	-0.021	14.492	0.030	0.030	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.001	0.014	15.862	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.012	-0.006	15.371	0.024	0.024	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.006	-0.015	19.541	0.013	0.013	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.857	-0.937	22.900	-0.207	-0.207	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.020	0.006	26.393	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.901	-0.936	29.297	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.774	-0.890	24.397	-0.207	-0.207	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.011	-0.001	27.015	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.887	0.957	28.689	0.123	0.123	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.057	-0.019	29.396	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.050	-0.035	24.617	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.040	-0.043	27.800	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.920	-0.939	31.240	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.018	0.026	32.028	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.027	-0.037	32.198	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.837	-0.909	32.436	-0.147	-0.147	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.019	0.011	29.880	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.799	-0.877	30.115	-0.172	-0.172	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.971	-0.991	31.570	-0.142	-0.142	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.033	0.012	28.207	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.010	0.009	24.763	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.866	0.953	27.574	0.169	0.169	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.946	0.971	29.561	0.145	0.145	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.043	-0.008	24.109	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.863	0.946	24.777	0.213	0.213	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.964	-0.994	25.968	-0.171	-0.171	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.074	-0.042	24.359	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.044	0.041	22.629	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.042	-0.010	20.052	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.854	0.943	18.637	0.375	0.375	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.014	-0.018	18.283	0.037	0.037	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.053	-0.002	19.688	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.024	-0.015	18.269	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.020	-0.039	21.610	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.926	0.962	20.990	0.285	0.285	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.017	-0.012	25.241	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.016	0.018	27.353	0.014	0.014	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.003	-0.020	28.670	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.912	0.959	31.383	0.122	0.122	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.069	0.046	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.022	-0.008	24.244	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.041	-0.012	25.801	0.013	0.013	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.036	0.026	22.219	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.013	-0.041	23.613	0.022	0.022	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.986	0.986	19.593	0.374	0.374	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.909	-0.955	23.911	-0.280	-0.280	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.023	-0.042	26.298	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.030	0.044	27.110	0.017	0.017	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.879	0.936	27.270	0.148	0.148	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.015	0.021	25.396	0.010	0.010	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.028	-0.025	26.975	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.927	0.963	25.998	0.162	0.162	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.870	-0.941	28.296	-0.132	-0.132	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.023	-0.005	28.777	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.047	0.039	27.479	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.920	0.955	31.122	0.079	0.079	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.032	0.021	29.133	0.005	0.005	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.047	-0.034	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.015	0.014	30.124	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.927	-0.943	29.551	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.782	-0.924	26.567	-0.105	-0.105	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.017	0.001	26.275	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.095	-0.044	22.782	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.067	0.042	20.129	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.001	0.000	19.454	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.032	-0.028	20.385	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.749	-0.855	15.691	-0.327	-0.327	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.025	0.022	15.312	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.042	-0.007	16.261	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.015	0.003	15.412	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.047	0.012	11.872	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.026	0.000	11.779	-0.091	-0.091	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.020	-0.012	14.141	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.019	-0.007	10.211	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.016	-0.013	9.360	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.020	0.011	10.574	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.039	-0.015	13.854	0.051	0.051	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.004	-0.010	7.875	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.110	-0.053	10.945	0.051	0.051	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.032	-0.004	12.833	0.092	0.092	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.900	0.972	16.042	0.372	0.372	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.833	-0.917	18.098	-0.293	-0.293	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.002	-0.022	20.147	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.943	-0.960	21.426	-0.186	-0.186	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.051	0.022	18.183	0.012	0.012	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.021	-0.026	17.123	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.055	-0.028	18.875	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.036	-0.008	21.513	0.013	0.013	0.000	0.000	0.000	0.000
279	A	280	HIS	0	0.011	-0.028	18.346	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.015	0.009	18.638	0.004	0.004	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.007	-0.022	19.503	0.016	0.016	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.007	0.030	21.607	0.019	0.019	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.009	-0.005	18.397	0.018	0.018	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.052	-0.026	20.334	0.019	0.019	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.030	-0.042	22.315	0.021	0.021	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.043	0.016	22.571	0.015	0.015	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.012	0.021	19.879	0.015	0.015	0.000	0.000	0.000	0.000
288	A	289	ILE	0	-0.015	0.001	23.163	0.012	0.012	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.077	-0.044	26.366	0.015	0.015	0.000	0.000	0.000	0.000
290	A	291	VAL	0	-0.022	-0.017	24.664	0.013	0.013	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.835	0.905	26.655	0.043	0.043	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.043	-0.012	23.095	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.732	-0.876	19.445	-0.158	-0.158	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.039	-0.013	16.065	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.909	-0.953	17.634	-0.056	-0.056	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.012	-0.012	19.757	0.005	0.005	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.001	0.007	15.160	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.010	0.027	17.677	0.013	0.013	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.057	0.027	15.569	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.024	0.025	15.124	0.004	0.004	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.838	-0.925	17.231	-0.137	-0.137	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.897	-0.947	19.939	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.039	-0.019	19.676	0.007	0.007	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.829	-0.904	21.429	-0.173	-0.173	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.831	0.913	23.367	0.081	0.081	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.013	-0.011	24.397	0.006	0.006	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.047	-0.032	23.083	0.008	0.008	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.020	-0.001	26.892	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.894	-0.937	29.215	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.063	-0.012	29.272	0.009	0.009	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.893	0.944	31.283	0.087	0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)