FMO DATABASE

FMODB ID: JL989

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	OptHSide
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	-4686319.686968
FMO2-HF: Nuclear repulsion	4566190.105334
FMO2-HF: Total energy	-120129.581634
FMO2-MP2: Total energy	-120482.474007

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.
2.161	-9.947	30.05	-9.273	-8.668	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 : 0.008 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	HIS	0	0.028	-0.024	2.789	-2.261	0.505	0.234	-1.247	-1.753	0.002
4	A	5	LEU	0	-0.035	0.002	6.054	0.058	0.058	0.000	0.000	0.000	0.000
5	A	6	MET	0	0.010	0.011	7.884	0.072	0.072	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.042	-0.018	9.848	0.095	0.095	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.894	0.917	12.925	0.527	0.527	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.045	0.041	15.194	0.050	0.050	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.004	-0.008	18.830	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.031	-0.001	22.103	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.019	0.004	24.887	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.017	-0.016	28.097	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.027	0.007	29.949	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.046	-0.032	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.002	-0.007	33.606	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.023	0.005	30.976	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.034	0.047	27.149	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.076	-0.057	28.599	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.018	0.015	28.427	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.001	0.001	23.507	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.034	0.003	26.581	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.024	0.009	21.996	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.037	-0.029	25.144	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.051	0.013	23.596	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.946	-0.961	24.611	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.016	-0.009	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.025	0.020	21.281	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.838	-0.889	22.295	-0.300	-0.300	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.051	-0.016	24.292	0.018	0.018	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.006	0.013	22.395	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.033	-0.004	26.426	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.011	0.005	27.045	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.007	0.004	29.682	0.015	0.015	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.084	0.044	31.379	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.905	0.955	33.698	0.134	0.134	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.766	-0.833	35.319	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.879	0.929	37.694	0.098	0.098	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.071	-0.045	36.203	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.003	-0.011	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.022	0.003	30.940	0.010	0.010	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.027	0.016	30.941	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.004	-0.030	26.866	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.044	0.024	27.481	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.034	-0.026	21.054	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.033	-0.036	23.731	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.772	0.857	17.602	0.366	0.366	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.899	-0.930	19.131	-0.235	-0.235	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.861	-0.945	17.186	-0.386	-0.386	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.122	-0.046	20.025	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.000	0.000	23.245	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.100	0.053	16.865	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.054	0.011	21.788	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.047	-0.002	25.040	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.009	0.014	28.709	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.864	0.927	31.315	0.152	0.152	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.839	0.897	33.230	0.130	0.130	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.026	0.020	34.743	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.033	-0.010	36.268	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.056	0.020	38.932	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.009	-0.012	41.869	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	HIS	1	0.772	0.898	39.612	0.109	0.109	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.054	-0.036	43.205	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.023	0.011	42.442	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.022	0.002	37.559	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.013	0.017	35.730	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.024	0.003	34.918	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.733	-0.858	31.783	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.023	-0.027	30.533	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.005	0.021	30.948	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.004	-0.011	28.184	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.031	-0.036	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.013	-0.009	31.111	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.808	-0.877	31.155	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.007	-0.010	31.261	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.014	0.008	31.966	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.037	-0.026	35.290	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.010	0.027	34.641	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.032	-0.007	35.033	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.024	0.012	35.360	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.060	0.024	36.906	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.026	-0.028	38.050	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.059	0.015	37.476	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.765	-0.843	42.050	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.054	-0.018	44.250	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.095	-0.056	44.442	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.034	0.012	39.890	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.792	0.893	40.785	0.097	0.097	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.046	0.039	39.018	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.009	-0.026	38.446	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.752	-0.851	38.720	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.018	0.011	33.018	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.010	-0.001	37.067	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.061	-0.059	38.930	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.022	-0.017	39.585	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.010	0.008	40.539	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.071	-0.034	42.623	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.032	0.014	43.172	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.892	0.943	44.709	0.076	0.076	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.958	0.979	44.695	0.070	0.070	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.021	-0.008	43.056	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.001	-0.019	46.279	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.041	0.012	48.994	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.762	0.896	42.975	0.086	0.086	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.025	-0.025	47.838	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.053	0.026	46.641	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.841	-0.906	41.878	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.070	-0.023	39.718	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.041	-0.021	36.838	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.032	0.002	33.929	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.009	-0.027	34.937	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.005	0.008	33.193	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.042	0.014	33.709	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.006	-0.005	34.055	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.051	0.017	32.636	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.797	-0.886	33.566	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.034	-0.006	33.586	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.887	0.941	37.398	0.086	0.086	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.023	-0.013	39.657	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.013	0.003	38.824	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.014	0.022	37.003	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.006	-0.010	38.255	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.036	0.029	38.195	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.003	-0.012	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.841	0.896	39.439	0.096	0.096	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.785	-0.839	43.719	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.821	0.887	44.519	0.070	0.070	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.033	-0.014	45.511	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.004	-0.010	40.338	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.786	0.889	42.918	0.075	0.075	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.043	0.022	41.091	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.002	0.004	42.902	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.020	0.001	43.806	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.041	0.007	41.263	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.027	-0.012	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.006	0.013	46.346	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.827	-0.897	47.305	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.039	-0.020	47.690	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.821	0.873	47.364	0.065	0.065	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.047	0.017	46.861	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.802	-0.887	47.211	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.016	-0.008	43.035	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.014	-0.013	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.957	-0.961	48.375	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.884	-0.952	47.237	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.008	0.010	45.004	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	HIS	0	-0.022	-0.025	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.034	0.015	44.068	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.921	-0.948	42.874	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.011	-0.001	39.969	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.014	0.018	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.064	-0.064	35.052	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.022	-0.008	31.979	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.022	0.011	34.597	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.820	0.901	29.749	0.160	0.160	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.028	0.007	32.978	0.010	0.010	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.026	0.023	31.321	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.012	0.000	27.901	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.029	0.011	30.685	0.010	0.010	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.005	-0.011	31.929	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.012	0.007	35.008	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.038	-0.007	33.655	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.021	0.010	36.107	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.015	-0.005	35.236	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.038	-0.014	36.032	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.005	-0.004	32.301	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.011	-0.010	35.198	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.017	0.019	33.808	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.062	0.030	35.877	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	TRP	0	0.005	-0.025	36.429	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.819	-0.864	39.526	-0.078	-0.078	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.898	0.952	37.436	0.077	0.077	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.059	-0.023	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.021	-0.008	33.108	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.838	0.929	36.370	0.075	0.075	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.015	0.013	35.671	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.026	0.002	38.271	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.798	-0.890	39.957	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.011	-0.003	38.947	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.038	-0.013	42.151	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.038	-0.049	45.212	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.052	-0.009	44.645	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.882	0.963	45.733	0.057	0.057	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.026	-0.013	42.215	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.933	0.976	37.415	0.078	0.078	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.021	-0.032	38.345	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.059	0.039	40.045	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.002	0.003	34.576	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	HIS	0	0.042	0.015	37.643	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.027	-0.010	35.703	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	HIS	1	0.801	0.907	30.164	0.118	0.118	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.042	-0.027	34.748	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.029	-0.023	35.377	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.015	-0.006	34.596	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.008	0.003	32.077	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.045	-0.031	30.562	0.014	0.014	0.000	0.000	0.000	0.000
196	A	197	THR	0	0.000	0.007	27.309	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.008	-0.009	29.121	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.019	0.011	24.994	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.018	-0.022	26.811	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.015	-0.025	23.700	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.035	0.016	21.076	0.017	0.017	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.792	-0.843	24.429	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.052	-0.043	26.234	0.016	0.016	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.020	-0.027	25.885	0.010	0.010	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.006	0.014	23.077	0.007	0.007	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.016	0.006	27.044	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.013	0.022	24.807	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.015	0.016	26.885	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.066	0.009	27.910	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.015	-0.002	28.926	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.928	1.010	30.167	0.100	0.100	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.730	-0.838	31.573	-0.106	-0.106	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.062	0.029	27.845	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.006	0.003	26.298	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.011	0.001	23.094	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.084	-0.027	26.214	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.026	0.006	22.826	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	TRP	0	-0.056	-0.055	27.398	0.018	0.018	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.773	-0.892	29.456	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.082	-0.041	30.262	0.006	0.006	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.094	-0.055	29.838	0.004	0.004	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.929	-0.961	33.280	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.037	-0.011	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.831	0.881	34.663	0.067	0.067	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.024	0.005	29.435	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.015	0.010	27.027	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.041	0.006	22.262	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.015	-0.016	26.800	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.014	0.009	20.362	0.006	0.006	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.923	-0.965	23.563	-0.125	-0.125	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.013	0.001	22.052	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	-0.004	22.527	0.013	0.013	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.828	-0.892	24.130	-0.132	-0.132	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.079	-0.047	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.022	-0.019	24.803	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.073	-0.043	26.260	0.023	0.023	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.021	-0.022	24.527	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.001	0.012	23.082	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.015	-0.011	20.061	0.015	0.015	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.028	0.016	19.834	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.000	0.012	15.123	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.019	-0.010	17.232	0.035	0.035	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.006	-0.012	13.132	0.018	0.018	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.835	0.913	8.400	1.187	1.187	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.025	0.019	14.536	0.035	0.035	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.014	-0.005	8.560	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.008	-0.001	15.752	0.028	0.028	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.050	-0.004	15.796	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.016	-0.009	18.564	0.038	0.038	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.006	0.013	20.534	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.058	-0.047	22.241	0.031	0.031	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.001	0.004	24.276	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.013	-0.027	23.528	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.123	-0.076	18.645	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.016	0.020	17.089	0.022	0.022	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.814	0.928	16.355	0.214	0.214	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.030	0.007	12.729	0.024	0.024	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.035	0.004	14.209	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.788	-0.876	12.544	-0.333	-0.333	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.002	0.001	14.639	0.056	0.056	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.880	-0.922	15.179	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.087	-0.078	14.368	0.042	0.042	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.712	0.848	16.891	0.144	0.144	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.031	0.014	13.955	0.005	0.005	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.044	-0.015	13.990	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.026	-0.008	8.996	0.015	0.015	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.825	-0.937	9.442	-1.113	-1.113	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.770	-0.860	11.416	-0.202	-0.202	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.016	0.006	12.195	0.010	0.010	0.000	0.000	0.000	0.000
270	A	271	GLN	0	-0.051	-0.058	15.061	0.063	0.063	0.000	0.000	0.000	0.000
271	A	272	PRO	0	-0.031	0.000	17.559	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.892	-0.933	17.846	-0.239	-0.239	0.000	0.000	0.000	0.000
273	A	274	PHE	0	-0.069	-0.065	20.391	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.932	-0.961	23.886	-0.150	-0.150	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.025	0.002	25.713	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.055	-0.014	28.967	0.010	0.010	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.005	-0.008	28.205	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.800	-0.885	30.225	-0.066	-0.066	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.779	0.871	34.028	0.067	0.067	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.028	0.015	32.069	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.927	0.965	30.775	0.106	0.106	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.974	0.989	21.489	0.212	0.212	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.022	0.005	26.270	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.861	-0.913	25.403	-0.167	-0.167	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.046	-0.002	22.226	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.024	-0.047	24.318	0.011	0.011	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.051	-0.033	25.085	0.006	0.006	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.021	0.004	19.465	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.012	0.004	21.344	0.027	0.027	0.000	0.000	0.000	0.000
290	A	291	TRP	0	0.062	0.036	12.721	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.012	-0.050	17.081	0.034	0.034	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.011	-0.003	18.982	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.834	-0.897	16.018	-0.521	-0.521	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.015	-0.013	15.339	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.023	0.032	9.508	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.018	-0.004	12.822	-0.114	-0.114	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.008	0.007	15.141	0.072	0.072	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.003	-0.014	16.633	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.049	0.013	19.434	0.017	0.017	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.009	0.016	21.273	0.007	0.007	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.054	0.014	20.294	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.015	-0.023	26.144	0.015	0.015	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.752	-0.867	26.419	-0.200	-0.200	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.066	-0.037	29.434	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.001	0.020	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.005	-0.005	22.323	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.792	0.877	19.197	0.267	0.267	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.017	0.005	16.572	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.021	0.014	11.870	0.044	0.044	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.009	0.000	11.663	0.061	0.061	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.024	-0.014	7.700	-0.178	-0.178	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.039	-0.020	3.999	0.141	0.355	-0.001	-0.029	-0.184	0.000
313	A	314	VAL	0	-0.010	0.092	2.023	4.734	-10.354	29.817	-7.997	-6.731	0.010

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