FMO DATABASE

FMODB ID: 762ZK

Calculation Name: 2XHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHC

Chain ID: A

ChEMBL ID:

UniProt ID: P29397

Base Structure: X-ray

Registration Date: 2023-09-21

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4789183.667548
FMO2-HF: Nuclear repulsion	4654098.617584
FMO2-HF: Total energy	-135085.049964
FMO2-MP2: Total energy	-135483.030564

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-7.057	-7.781	12.031	-3.117	-8.189	-0.018

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.972

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	5	TRP	0	0.075	0.052	3.815	1.364	3.851	-0.036	-1.320	-1.131	0.000
4	A	6	TYR	0	0.017	0.012	4.269	-1.618	-1.517	-0.001	-0.015	-0.084	0.000
5	A	7	ILE	0	0.006	0.011	8.955	0.519	0.519	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.014	-0.014	11.191	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.003	-0.005	13.718	0.633	0.633	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.017	0.000	17.459	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.006	0.001	19.958	0.320	0.320	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.002	-0.016	23.176	-0.318	-0.318	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.024	-0.019	24.057	0.354	0.354	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.039	-0.022	22.653	0.281	0.281	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.740	-0.864	18.801	-11.771	-11.771	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.915	-0.976	18.552	-12.980	-12.980	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.963	0.989	19.790	10.038	10.038	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.011	0.013	15.449	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.928	0.978	14.198	14.545	14.545	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.859	-0.933	15.518	-12.252	-12.252	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.054	-0.030	17.590	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.043	-0.016	11.374	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.891	-0.958	13.653	-16.088	-16.088	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.945	0.975	14.664	11.925	11.925	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.840	0.928	15.033	16.633	16.633	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.012	-0.020	10.906	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.914	-0.951	13.789	-15.132	-15.132	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.102	-0.052	16.863	0.293	0.293	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.035	-0.012	14.354	0.149	0.149	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.043	0.028	15.909	-0.131	-0.131	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.087	-0.037	10.389	-1.067	-1.067	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.995	0.997	10.386	23.477	23.477	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.036	-0.028	7.393	1.744	1.744	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.035	-0.004	5.522	-6.096	-6.096	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.001	-0.014	4.244	-3.522	-3.375	-0.001	-0.018	-0.128	0.000
34	A	36	GLY	0	0.005	0.017	5.175	-0.225	-0.225	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.865	0.916	6.049	26.671	26.671	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.029	0.009	8.344	-0.605	-0.605	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.009	-0.016	11.090	0.909	0.909	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.003	-0.006	13.670	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.017	0.003	16.006	0.483	0.483	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.872	-0.948	18.611	-10.636	-10.636	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.795	-0.888	22.110	-10.303	-10.303	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.012	-0.012	24.913	0.320	0.320	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.041	0.016	27.251	0.117	0.117	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.011	0.006	30.778	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.949	-0.991	34.060	-7.866	-7.866	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.001	0.005	36.160	0.129	0.129	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.006	0.005	39.075	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.030	-0.022	41.845	0.146	0.146	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.034	-0.006	40.359	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.052	-0.029	38.433	0.056	0.056	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.831	-0.929	38.696	-7.337	-7.337	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.742	0.877	40.721	6.182	6.182	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.009	0.008	40.285	0.150	0.150	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.015	-0.008	43.012	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.009	0.006	40.856	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.010	0.026	45.337	0.136	0.136	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.070	0.020	45.235	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.904	0.932	45.057	6.136	6.136	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.009	0.020	42.292	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.933	0.974	35.773	8.043	8.043	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.029	0.007	36.473	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.079	-0.038	32.018	-0.277	-0.277	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.025	-0.011	31.304	-0.342	-0.342	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.012	-0.001	29.936	0.056	0.056	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.103	0.050	32.296	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.014	0.012	31.464	-0.168	-0.168	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.949	0.991	27.131	9.655	9.655	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.807	-0.907	26.631	-9.433	-9.433	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.055	-0.025	27.495	-0.236	-0.236	0.000	0.000	0.000	0.000
70	A	72	ASN	0	0.029	-0.013	25.080	0.223	0.223	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.889	0.938	29.415	8.033	8.033	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.017	0.016	31.092	0.216	0.216	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.833	-0.902	28.576	-9.822	-9.822	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.034	-0.008	31.132	0.300	0.300	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.002	-0.028	32.408	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.011	-0.020	34.646	0.050	0.050	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.887	-0.946	37.012	-7.932	-7.932	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.891	-0.951	39.637	-6.539	-6.539	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.011	-0.001	43.352	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.016	0.019	44.187	0.074	0.074	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.053	-0.019	47.153	0.053	0.053	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.024	0.006	46.330	0.009	0.009	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.001	0.003	52.853	0.057	0.057	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.889	0.919	55.826	5.213	5.213	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.852	0.904	57.632	4.873	4.873	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.026	0.013	60.892	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.050	0.031	62.593	0.064	0.064	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.040	0.047	64.204	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.012	0.008	60.533	0.028	0.028	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.003	-0.005	64.872	0.059	0.059	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.948	-0.993	65.860	-4.589	-4.589	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.013	0.015	61.000	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.971	0.994	62.715	4.650	4.650	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.037	-0.002	60.480	-0.159	-0.159	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.004	-0.001	59.082	0.098	0.098	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.888	0.957	56.785	5.069	5.069	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.958	0.982	51.694	5.834	5.834	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.018	-0.013	55.711	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.022	0.009	52.557	0.084	0.084	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.016	0.002	54.641	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.840	-0.904	51.001	-5.893	-5.893	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.043	0.006	54.894	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.082	0.031	56.011	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.940	-0.955	56.715	-5.093	-5.093	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.932	0.955	52.652	5.385	5.385	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.925	0.997	52.117	5.515	5.515	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.073	-0.078	52.053	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.011	0.016	52.962	0.026	0.026	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.885	0.954	55.077	4.944	4.944	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.011	-0.002	55.551	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.019	0.009	57.740	0.102	0.102	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.021	-0.011	56.221	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.025	0.024	61.260	0.078	0.078	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.012	-0.007	62.746	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.779	-0.908	59.890	-5.032	-5.032	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.077	-0.038	64.268	0.013	0.013	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.025	0.002	67.129	0.065	0.065	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.069	0.029	66.339	0.017	0.017	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.060	-0.025	60.417	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.825	-0.919	63.810	-4.541	-4.541	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.014	-0.010	62.387	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.003	-0.005	60.566	0.038	0.038	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.054	-0.009	58.887	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.939	0.960	53.505	5.402	5.402	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.079	0.051	49.232	0.062	0.062	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.029	-0.015	52.370	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.051	-0.041	53.264	0.057	0.057	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.937	0.960	57.026	5.061	5.061	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.002	0.002	59.178	0.050	0.050	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.988	0.981	61.968	4.522	4.522	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.032	0.002	65.017	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.034	0.001	67.528	0.048	0.048	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.063	-0.026	64.008	0.029	0.029	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.053	0.026	67.081	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.034	-0.018	62.323	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.081	-0.048	64.750	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.940	0.997	67.134	4.331	4.331	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.085	-0.056	68.999	0.032	0.032	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.860	-0.923	71.657	-4.084	-4.084	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.933	-0.974	71.012	-4.239	-4.239	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.056	-0.039	66.214	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.081	0.044	67.533	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.082	-0.028	63.217	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.845	-0.925	64.477	-4.633	-4.633	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.046	-0.054	61.186	0.011	0.011	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.781	-0.883	62.215	-4.745	-4.745	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.007	-0.009	58.622	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.859	0.943	52.893	5.632	5.632	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.015	0.020	53.799	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.003	-0.012	49.882	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.875	-0.952	49.567	-6.138	-6.138	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.023	-0.017	51.574	0.141	0.141	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.857	-0.924	50.433	-6.022	-6.022	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.929	0.966	53.333	5.389	5.389	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.017	0.003	52.642	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.882	0.950	56.122	5.252	5.252	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.951	0.972	57.982	4.698	4.698	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.014	0.002	58.409	0.078	0.078	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.008	0.007	61.028	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.001	0.003	60.748	0.038	0.038	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.022	0.026	63.906	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.033	0.003	66.604	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.027	-0.009	67.334	0.064	0.064	0.000	0.000	0.000	0.000
164	A	166	ASH	0	-0.043	-0.051	70.238	0.058	0.058	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.046	0.028	71.050	0.059	0.059	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.900	-0.921	67.950	-4.567	-4.567	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.031	-0.054	66.208	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.856	-0.889	60.598	-5.047	-5.047	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.004	-0.003	60.500	0.028	0.028	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.014	0.015	55.780	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.003	-0.012	55.826	0.102	0.102	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.010	0.002	52.725	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.050	0.029	49.534	0.097	0.097	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.026	-0.034	51.935	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.935	-0.961	47.551	-6.249	-6.249	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.037	0.028	47.142	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.088	-0.052	50.032	0.081	0.081	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.773	-0.882	52.711	-5.742	-5.742	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.906	0.931	54.539	5.123	5.123	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.951	-0.973	56.084	-5.422	-5.422	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.941	0.983	51.866	5.886	5.886	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.069	-0.022	56.216	0.099	0.099	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.927	0.953	59.120	4.981	4.981	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.919	0.954	62.711	4.461	4.461	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.002	-0.007	66.099	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.935	0.977	61.686	4.924	4.924	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.903	-0.950	63.359	-4.792	-4.792	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.027	-0.019	59.355	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.947	0.974	57.984	5.362	5.362	0.000	0.000	0.000	0.000
190	A	192	GLN	0	0.009	-0.004	57.267	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.015	-0.007	53.952	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.886	-0.955	52.809	-5.553	-5.553	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.024	-0.007	46.429	0.032	0.032	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.049	-0.026	51.919	0.058	0.058	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.007	-0.011	50.581	0.048	0.048	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.870	-0.934	45.536	-6.615	-6.615	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.035	-0.011	42.455	0.062	0.062	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.950	0.987	43.222	6.421	6.421	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.982	0.993	34.728	8.173	8.173	0.000	0.000	0.000	0.000
200	A	202	PHE	0	-0.004	-0.001	38.183	0.176	0.176	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.012	-0.006	33.909	-0.160	-0.160	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.016	0.009	33.522	0.225	0.225	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.953	0.973	35.468	7.010	7.010	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.060	-0.033	35.542	0.016	0.016	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.044	0.016	30.401	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.019	-0.006	31.357	0.199	0.199	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.840	0.941	28.960	9.097	9.097	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.041	-0.024	32.339	0.319	0.319	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.856	-0.943	34.497	-7.230	-7.230	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.021	-0.022	36.429	0.092	0.092	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.036	-0.008	39.157	0.039	0.039	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.899	-0.961	41.431	-6.985	-6.985	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.045	-0.022	43.437	0.145	0.145	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.048	0.007	46.993	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.089	-0.046	49.580	0.061	0.061	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.845	0.913	47.434	6.201	6.201	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.928	0.987	40.944	7.051	7.051	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.781	-0.879	42.890	-6.312	-6.312	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.013	0.016	36.797	-0.144	-0.144	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.870	0.951	39.096	6.803	6.803	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.025	0.021	34.429	-0.178	-0.178	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.020	-0.026	35.814	0.275	0.275	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.985	1.004	34.598	7.563	7.563	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.016	0.009	30.105	0.091	0.091	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.896	0.945	30.691	8.645	8.645	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.931	0.967	23.910	10.338	10.338	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.935	0.960	26.633	9.014	9.014	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.983	1.002	21.674	11.217	11.217	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.041	0.030	21.588	0.235	0.235	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.016	-0.011	19.251	0.030	0.030	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.022	-0.009	20.644	-0.399	-0.399	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.034	0.013	20.993	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.023	-0.010	16.570	-0.422	-0.422	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.004	0.003	12.995	0.312	0.312	0.000	0.000	0.000	0.000
235	A	237	PHE	0	0.010	0.019	11.215	-0.639	-0.639	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.039	0.012	7.381	0.303	0.303	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.785	-0.889	3.917	-31.640	-31.286	0.007	-0.107	-0.254	0.000
238	A	240	MET	0	-0.015	-0.005	3.254	1.214	2.305	0.315	-0.277	-1.130	0.001
239	A	241	ILE	0	-0.054	-0.024	2.190	-9.922	-12.390	11.594	-3.982	-5.144	-0.019
240	A	242	MET	0	0.007	0.012	2.671	10.034	7.598	0.153	2.602	-0.318	0.000
241	A	243	ASN	0	0.016	0.004	5.913	0.234	0.234	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.831	-0.918	9.083	-21.125	-21.125	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.909	-0.959	10.678	-24.379	-24.379	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.019	0.014	6.733	1.423	1.423	0.000	0.000	0.000	0.000
245	A	247	TYR	0	0.024	0.003	8.736	1.983	1.983	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.000	-0.011	10.747	2.089	2.089	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.020	0.012	10.727	1.330	1.330	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.046	0.015	9.330	1.313	1.313	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.907	0.958	12.265	15.660	15.660	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.065	-0.041	14.760	1.057	1.057	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.023	-0.003	14.646	0.662	0.662	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.036	0.013	17.486	0.263	0.263	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.014	-0.022	19.986	-0.101	-0.101	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.025	0.015	14.891	0.046	0.046	0.000	0.000	0.000	0.000
255	A	257	MET	0	-0.035	-0.039	18.014	0.272	0.272	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.032	-0.014	16.685	0.286	0.286	0.000	0.000	0.000	0.000
257	A	259	PHE	0	0.014	0.011	9.528	-0.333	-0.333	0.000	0.000	0.000	0.000
258	A	260	VAL	0	0.029	0.023	14.137	0.842	0.842	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.050	-0.044	13.989	-1.372	-1.372	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.008	0.009	15.789	0.774	0.774	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.019	0.022	17.957	0.581	0.581	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.021	0.015	16.939	0.214	0.214	0.000	0.000	0.000	0.000
263	A	265	GLN	0	-0.014	-0.013	9.886	-1.940	-1.940	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.018	-0.007	10.167	0.087	0.087	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.020	0.003	10.507	-1.761	-1.761	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.021	-0.015	7.265	0.145	0.145	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.040	-0.017	9.297	0.972	0.972	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.947	0.975	11.063	14.364	14.364	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.836	-0.917	11.026	-22.356	-22.356	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.934	0.952	13.196	14.869	14.869	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.842	-0.936	15.807	-14.126	-14.126	0.000	0.000	0.000	0.000
272	A	274	MET	0	-0.004	0.003	10.233	0.664	0.664	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.957	0.989	13.863	14.240	14.240	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.020	0.024	15.533	0.198	0.198	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.041	-0.015	13.582	0.421	0.421	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.033	0.003	10.145	0.182	0.182	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.836	0.941	14.151	13.709	13.709	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.035	-0.015	17.644	0.499	0.499	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.082	-0.032	14.650	0.368	0.368	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.012	0.004	16.620	-0.058	-0.058	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.110	-0.070	11.334	-0.494	-0.494	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.950	-0.975	13.288	-18.673	-18.673	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.981	-0.985	15.488	-13.328	-13.328	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.035	-0.017	18.909	0.034	0.034	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.954	-0.973	21.077	-11.042	-11.042	0.000	0.000	0.000	0.000
286	A	297	LEU	0	0.069	0.008	40.810	0.011	0.011	0.000	0.000	0.000	0.000
287	A	298	GLY	0	-0.054	-0.017	42.014	-0.090	-0.090	0.000	0.000	0.000	0.000
288	A	299	PHE	0	0.038	0.028	37.429	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.928	0.953	41.509	6.508	6.508	0.000	0.000	0.000	0.000
290	A	301	VAL	0	0.048	0.015	40.046	-0.169	-0.169	0.000	0.000	0.000	0.000
291	A	302	GLY	0	-0.046	-0.021	38.842	0.144	0.144	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.833	-0.915	38.935	-7.265	-7.265	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.029	-0.013	32.230	-0.232	-0.232	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.013	-0.017	32.156	0.152	0.152	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.929	0.960	28.010	9.973	9.973	0.000	0.000	0.000	0.000
296	A	307	ILE	0	-0.008	0.015	25.964	0.261	0.261	0.000	0.000	0.000	0.000
297	A	308	ILE	0	-0.056	-0.033	27.721	-0.305	-0.305	0.000	0.000	0.000	0.000
298	A	309	SER	0	0.050	0.026	26.516	-0.165	-0.165	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.049	0.023	24.348	0.021	0.021	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.011	-0.021	20.494	-0.394	-0.394	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.012	-0.025	20.685	-0.535	-0.535	0.000	0.000	0.000	0.000
302	A	313	GLU	-1	-0.821	-0.902	22.678	-11.657	-11.657	0.000	0.000	0.000	0.000
303	A	314	ASP	-1	-0.943	-0.977	22.858	-12.466	-12.466	0.000	0.000	0.000	0.000
304	A	315	PHE	0	-0.104	-0.037	20.345	-0.140	-0.140	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.029	-0.009	25.614	0.381	0.381	0.000	0.000	0.000	0.000
306	A	317	GLY	0	0.050	0.005	28.171	-0.285	-0.285	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.002	0.006	30.731	0.245	0.245	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.023	0.007	33.889	-0.104	-0.104	0.000	0.000	0.000	0.000
309	A	320	LYS	1	0.903	0.956	34.751	8.264	8.264	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.892	-0.957	36.522	-7.555	-7.555	0.000	0.000	0.000	0.000
311	A	322	ILE	0	-0.020	-0.010	37.219	-0.172	-0.172	0.000	0.000	0.000	0.000
312	A	323	ASP	-1	-0.858	-0.914	38.538	-7.120	-7.120	0.000	0.000	0.000	0.000
313	A	324	PRO	0	0.051	0.021	40.224	-0.116	-0.116	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.923	-0.969	42.541	-6.382	-6.382	0.000	0.000	0.000	0.000
315	A	326	ARG	1	0.806	0.898	37.654	7.190	7.190	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.069	-0.026	38.028	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	328	GLU	-1	-0.877	-0.933	33.985	-8.526	-8.526	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.051	-0.024	33.994	0.236	0.236	0.000	0.000	0.000	0.000
319	A	330	LYS	1	0.881	0.952	32.377	8.018	8.018	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.029	0.001	29.903	0.245	0.245	0.000	0.000	0.000	0.000
321	A	332	ASN	0	-0.056	-0.024	30.002	-0.259	-0.259	0.000	0.000	0.000	0.000
322	A	333	VAL	0	0.050	0.025	24.862	0.104	0.104	0.000	0.000	0.000	0.000
323	A	334	THR	0	-0.003	-0.002	24.786	0.026	0.026	0.000	0.000	0.000	0.000
324	A	335	ILE	0	0.030	0.016	19.397	-0.290	-0.290	0.000	0.000	0.000	0.000
325	A	336	PHE	0	-0.007	0.001	15.567	0.165	0.165	0.000	0.000	0.000	0.000
326	A	337	GLY	0	-0.018	-0.010	20.246	0.191	0.191	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.808	0.905	20.667	12.346	12.346	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.845	-0.916	24.678	-9.433	-9.433	0.000	0.000	0.000	0.000
329	A	340	THR	0	-0.057	-0.045	23.827	-0.084	-0.084	0.000	0.000	0.000	0.000
330	A	341	PRO	0	-0.042	-0.017	26.839	0.016	0.016	0.000	0.000	0.000	0.000
331	A	342	VAL	0	0.003	0.010	25.966	-0.197	-0.197	0.000	0.000	0.000	0.000
332	A	343	VAL	0	-0.068	-0.044	28.220	0.363	0.363	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.025	-0.001	28.208	-0.281	-0.281	0.000	0.000	0.000	0.000
334	A	345	HIS	1	0.907	0.949	30.660	9.127	9.127	0.000	0.000	0.000	0.000
335	A	346	VAL	0	0.035	0.016	32.954	-0.116	-0.116	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.046	-0.036	33.119	0.053	0.053	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.832	-0.916	28.214	-9.928	-9.928	0.000	0.000	0.000	0.000
338	A	349	VAL	0	0.002	0.015	30.361	-0.276	-0.276	0.000	0.000	0.000	0.000
339	A	350	GLU	-1	-0.902	-0.948	32.819	-8.556	-8.556	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.849	0.927	35.013	7.012	7.012	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.003	0.013	33.515	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)