FMO DATABASE

FMODB ID: N9GRQ

Calculation Name: 4D6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D6V

Chain ID: A

ChEMBL ID:

UniProt ID: J9W3X8

Base Structure: X-ray

Registration Date: 2023-09-19

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4685546.366636
FMO2-HF: Nuclear repulsion	4565418.678285
FMO2-HF: Total energy	-120127.68835
FMO2-MP2: Total energy	-120480.563375

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:ALA)

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

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.
-7.934	-12.59	19.013	-5.971	-8.388	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.006

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	HIS	0	0.000	-0.033	3.019	-2.535	-0.434	0.106	-0.880	-1.327	-0.001
4	A	5	LEU	0	-0.018	0.013	5.962	0.415	0.415	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.023	0.023	7.918	0.080	0.080	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.032	-0.020	9.829	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.913	0.930	10.998	-0.202	-0.202	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.074	0.057	15.181	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.001	-0.006	18.816	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.024	0.001	22.087	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.027	0.006	24.870	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.004	-0.016	28.081	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.016	0.023	29.830	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.038	-0.025	32.627	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.005	-0.009	33.514	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.021	0.004	30.893	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.030	0.044	27.207	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.086	-0.069	28.511	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.022	0.021	28.348	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.000	0.002	23.458	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.035	0.003	26.581	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.034	0.009	22.117	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.045	-0.027	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.065	0.010	23.821	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.967	-0.962	24.811	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.004	-0.005	27.023	0.010	0.010	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.022	0.021	21.492	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.845	-0.899	22.542	0.041	0.041	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.041	-0.015	24.547	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.007	0.014	22.628	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.031	-0.007	26.426	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.015	-0.005	26.924	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.012	0.004	29.593	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.079	0.044	31.290	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.921	0.959	33.610	0.041	0.041	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.765	-0.835	35.290	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.875	0.926	37.592	0.019	0.019	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.073	-0.049	36.136	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.011	-0.004	33.188	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.031	-0.003	30.856	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.024	0.013	30.901	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.012	-0.035	26.890	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.045	0.021	27.816	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.039	-0.034	21.344	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.044	-0.038	23.786	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.785	0.867	17.958	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.894	-0.929	19.149	0.142	0.142	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.888	-0.961	17.504	0.156	0.156	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.155	-0.063	20.020	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.002	0.001	23.239	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.098	0.054	16.768	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.050	0.005	21.776	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.044	-0.001	25.027	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.016	0.016	28.695	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.874	0.939	31.299	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.910	0.945	33.216	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.035	0.028	34.725	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.034	-0.014	36.524	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.056	0.018	38.912	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.012	-0.021	41.848	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	HIS	1	0.761	0.890	39.408	0.025	0.025	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.024	-0.021	43.116	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.028	0.024	42.070	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.003	-0.016	37.442	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.015	0.007	35.568	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.086	-0.050	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.705	-0.864	31.664	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.041	-0.041	30.505	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.011	0.021	30.947	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.007	-0.011	28.259	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.034	-0.026	31.923	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.002	-0.021	31.292	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.818	-0.885	31.345	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.008	-0.017	31.485	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.026	-0.011	32.180	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.031	-0.020	35.494	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.012	0.025	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.027	-0.008	35.033	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.022	0.012	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.052	0.019	36.856	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.013	-0.003	37.958	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.047	0.002	37.601	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.780	-0.865	41.960	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.057	-0.023	44.152	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.123	-0.066	44.392	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.043	0.012	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.835	0.916	40.785	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.052	0.040	39.023	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.001	0.001	38.393	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.765	-0.874	38.881	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.004	-0.011	33.249	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.022	-0.002	37.313	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.076	-0.051	39.175	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.009	-0.005	39.677	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.009	0.004	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.078	-0.039	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.036	0.016	43.327	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.893	0.939	44.726	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.941	0.969	44.695	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.015	0.004	43.275	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.003	-0.015	46.279	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.033	0.008	48.994	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.757	0.883	43.170	0.033	0.033	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.007	-0.008	47.747	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.056	0.029	46.552	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.837	-0.894	41.762	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.041	-0.005	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.068	-0.017	36.717	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.004	0.026	33.863	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.010	-0.024	34.932	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.011	0.007	33.055	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.032	0.015	33.821	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.006	0.000	34.118	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.037	0.015	32.768	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.787	-0.897	33.700	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.024	-0.009	33.928	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.905	0.962	37.558	0.029	0.029	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.012	-0.007	39.802	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.022	0.005	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.013	0.021	36.973	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.009	-0.018	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.039	0.028	38.144	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.005	-0.013	40.037	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.857	0.902	39.192	0.037	0.037	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.788	-0.846	43.631	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.909	0.948	44.456	0.034	0.034	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.037	-0.018	45.424	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.008	-0.001	40.362	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.852	0.936	42.895	0.031	0.031	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.041	0.018	41.197	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.009	0.019	42.547	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.067	0.046	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.037	0.001	41.596	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.009	-0.012	44.135	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.008	0.001	46.374	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.939	-0.975	47.305	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.070	-0.021	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.908	0.918	47.358	0.022	0.022	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.050	0.013	46.886	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.859	-0.928	47.201	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.026	-0.020	43.187	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.010	-0.012	46.066	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.952	-0.968	48.362	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.904	-0.948	47.221	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.016	-0.007	44.963	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.028	-0.001	38.855	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.026	0.011	44.030	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.981	-0.993	42.603	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.017	-0.016	40.019	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.019	0.019	38.497	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.064	-0.070	34.995	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	CYS	0	0.008	0.007	31.788	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.006	0.005	34.508	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.836	0.924	29.405	0.070	0.070	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.031	0.008	32.943	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.013	0.019	31.317	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.005	0.000	27.950	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.039	0.016	30.849	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.007	-0.011	31.957	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.011	0.003	35.009	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.036	-0.001	33.460	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.026	0.013	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.003	-0.002	35.288	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.040	-0.017	36.039	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.003	0.001	32.372	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.007	-0.025	35.186	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.018	0.015	33.839	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.039	0.021	35.846	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	TRP	0	0.017	-0.020	36.887	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.831	-0.903	39.444	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.881	0.945	37.359	0.051	0.051	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.046	-0.002	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.031	-0.001	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.844	0.934	36.354	0.047	0.047	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.024	0.017	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.034	-0.001	38.261	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.915	-0.963	39.950	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.008	-0.011	38.701	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.041	-0.010	42.145	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.008	-0.010	45.208	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.051	-0.014	44.649	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.990	1.013	45.725	0.034	0.034	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.021	-0.009	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.938	0.979	37.920	0.056	0.056	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.010	-0.020	38.095	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.033	0.021	40.047	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.037	-0.032	34.986	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	HIS	0	0.034	0.010	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.022	-0.009	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.814	0.918	30.205	0.086	0.086	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.007	0.003	34.670	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.025	-0.012	35.312	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.017	-0.003	34.387	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.000	-0.003	32.066	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.037	-0.014	30.546	0.010	0.010	0.000	0.000	0.000	0.000
196	A	197	THR	0	0.017	0.013	27.167	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.034	-0.023	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.019	0.005	25.006	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.016	-0.018	26.793	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.006	0.000	23.685	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.033	0.016	21.112	0.014	0.014	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.815	-0.877	24.427	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.056	-0.046	26.234	0.008	0.008	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.013	-0.020	25.946	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.009	0.013	22.974	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.023	0.010	27.036	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.017	0.021	24.796	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.000	0.019	26.870	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.077	0.014	27.828	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.013	-0.002	28.847	0.006	0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.932	1.008	30.091	0.057	0.057	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.780	-0.892	31.036	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.072	0.034	27.779	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.017	0.001	26.230	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.016	-0.010	23.003	0.010	0.010	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.063	-0.027	26.167	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.027	0.009	23.025	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	TRP	0	-0.067	-0.062	27.383	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.803	-0.900	29.446	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.068	-0.040	30.201	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.052	-0.028	30.497	0.009	0.009	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.942	-0.971	33.274	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.031	-0.004	35.158	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.864	0.918	34.669	0.064	0.064	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.005	0.000	29.506	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.001	0.016	26.755	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.030	-0.005	21.649	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.008	-0.006	26.777	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.010	0.010	20.386	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.907	-0.957	23.511	-0.113	-0.113	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.025	-0.010	21.982	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	-0.004	22.493	0.007	0.007	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.815	-0.894	24.068	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.082	-0.057	26.723	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.033	-0.020	25.000	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.044	-0.032	26.196	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.005	-0.015	24.368	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.016	-0.005	22.916	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.016	-0.006	20.003	0.014	0.014	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.026	0.017	19.811	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.003	0.010	15.018	0.020	0.020	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.010	-0.004	17.206	0.006	0.006	0.000	0.000	0.000	0.000
243	A	244	ASN	0	0.004	-0.009	13.408	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.911	0.973	8.052	0.593	0.593	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.051	0.034	14.535	0.038	0.038	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.006	-0.007	8.733	0.040	0.040	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.016	-0.009	15.740	0.038	0.038	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.058	-0.006	15.822	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.019	-0.005	18.479	0.028	0.028	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.004	0.013	20.453	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.047	-0.030	22.180	0.015	0.015	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.012	0.011	24.198	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.030	-0.018	23.300	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.068	-0.038	18.595	0.006	0.006	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.008	0.011	16.919	0.011	0.011	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.849	0.944	16.273	0.165	0.165	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.037	0.011	12.261	0.030	0.030	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.011	-0.005	14.137	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.785	-0.882	12.523	-0.408	-0.408	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.039	-0.028	14.623	0.034	0.034	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.938	-0.957	15.228	-0.216	-0.216	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.080	-0.058	14.472	0.023	0.023	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.776	0.889	16.879	0.202	0.202	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.001	0.006	13.276	0.024	0.024	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.023	-0.009	14.317	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.017	-0.004	8.841	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.841	-0.943	8.924	-0.745	-0.745	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.870	-0.925	11.347	-0.142	-0.142	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.006	0.004	11.807	0.018	0.018	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.038	-0.041	14.988	0.022	0.022	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.037	-0.003	17.500	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.894	-0.931	17.996	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	274	PHE	0	-0.037	-0.055	20.338	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.940	-0.967	23.828	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.028	0.006	25.690	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.054	-0.019	28.914	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.007	-0.035	28.200	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.854	-0.881	30.178	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.836	0.899	33.981	0.017	0.017	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.029	0.015	32.000	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.920	0.960	30.689	0.044	0.044	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.963	0.987	21.492	0.078	0.078	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.002	0.020	26.034	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.867	-0.924	25.330	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.053	-0.002	22.123	0.002	0.002	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.056	-0.065	24.235	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.042	-0.018	24.994	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.020	-0.002	19.307	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.009	0.007	21.244	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	TRP	0	0.061	0.033	12.969	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.011	-0.044	17.346	0.010	0.010	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.017	0.001	19.170	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.857	-0.913	16.756	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.017	-0.012	15.513	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.001	0.004	9.830	-0.104	-0.104	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.015	-0.003	12.875	0.009	0.009	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.012	0.006	15.059	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.004	-0.015	16.593	0.019	0.019	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.042	0.014	19.298	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.005	0.013	21.185	0.013	0.013	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.052	0.016	20.164	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.027	-0.034	26.062	0.009	0.009	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.766	-0.885	26.364	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.061	-0.036	29.358	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.004	0.017	24.944	0.004	0.004	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.017	-0.005	22.225	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.814	0.896	19.100	0.059	0.059	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.022	0.011	16.424	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.039	0.020	11.979	0.025	0.025	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.009	-0.011	11.679	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.030	-0.016	7.767	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.052	-0.031	4.314	0.159	0.331	-0.001	-0.016	-0.156	0.000
313	A	314	VAL	0	0.033	0.105	1.769	-5.612	-12.541	18.908	-5.075	-6.905	-0.011

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