FMO DATABASE

FMODB ID: 2NJ5R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4789123.140645
FMO2-HF: Nuclear repulsion	4654035.11947
FMO2-HF: Total energy	-135088.021175
FMO2-MP2: Total energy	-135485.825379

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.
-4.967	-4.731	13.691	-4.929	-8.997	-0.041

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 : 0.962 / q_NPA : 0.991

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	0.052	0.038	3.815	-0.711	2.099	-0.034	-1.562	-1.214	0.001
4	A	6	TYR	0	0.020	0.017	4.132	-0.661	-0.534	-0.001	-0.023	-0.103	0.000
5	A	7	ILE	0	0.007	0.013	8.741	0.451	0.451	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.017	-0.016	10.982	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.014	0.003	13.493	0.605	0.605	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.012	-0.002	17.131	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.015	0.007	19.589	0.330	0.330	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.011	-0.020	22.579	-0.217	-0.217	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.008	-0.008	23.245	0.381	0.381	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.042	-0.025	22.015	0.276	0.276	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.737	-0.862	17.894	-11.969	-11.969	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.838	-0.936	17.668	-13.310	-13.310	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.926	0.980	18.983	10.119	10.119	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.006	0.008	14.837	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.906	0.967	13.499	15.292	15.292	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.795	-0.883	14.920	-12.064	-12.064	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.055	-0.032	17.183	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.031	-0.007	10.745	-0.197	-0.197	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.887	-0.959	13.092	-16.569	-16.569	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.862	0.917	14.387	11.890	11.890	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.818	0.917	14.957	16.050	16.050	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.005	-0.017	10.859	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.912	-0.948	13.985	-14.985	-14.985	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.104	-0.051	17.112	0.307	0.307	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.036	-0.017	14.965	0.339	0.339	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.022	0.024	16.551	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.077	-0.032	11.076	-1.034	-1.034	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.967	0.980	10.960	22.653	22.653	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.010	-0.014	7.822	1.069	1.069	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.050	-0.004	6.196	-4.234	-4.234	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.008	-0.017	4.608	-2.344	-2.210	-0.001	-0.006	-0.127	0.000
34	A	36	GLY	0	0.008	0.015	4.709	0.392	0.442	-0.001	-0.002	-0.047	0.000
35	A	37	ARG	1	0.837	0.881	5.741	28.419	28.419	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.036	0.014	7.335	-1.158	-1.158	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.010	-0.009	10.089	1.146	1.146	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.012	-0.002	12.684	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.011	0.004	15.233	0.489	0.489	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.845	-0.921	17.694	-10.773	-10.773	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.814	-0.902	21.166	-10.356	-10.356	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.004	-0.001	24.075	0.306	0.306	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.019	0.016	26.493	0.136	0.136	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.029	0.012	30.018	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.890	-0.946	33.324	-8.035	-8.035	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.014	-0.002	35.270	0.130	0.130	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.033	0.018	38.280	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.024	-0.019	41.137	0.157	0.157	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.046	-0.014	39.839	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.059	-0.032	37.779	0.059	0.059	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.797	-0.894	38.316	-7.385	-7.385	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.737	0.826	40.358	6.219	6.219	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.019	0.001	40.132	0.149	0.149	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.003	-0.006	42.880	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.010	0.005	40.785	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.004	-0.017	45.348	0.106	0.106	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.081	0.025	45.247	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.906	0.951	45.071	6.141	6.141	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.014	0.025	42.059	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.889	0.956	33.867	8.436	8.436	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.027	0.006	36.716	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.037	-0.032	32.097	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.009	-0.004	31.220	-0.368	-0.368	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.022	0.009	29.710	0.067	0.067	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.079	0.023	32.312	-0.141	-0.141	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.007	0.021	31.483	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.909	0.972	27.410	9.727	9.727	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.791	-0.890	26.438	-9.496	-9.496	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.046	-0.017	27.310	-0.229	-0.229	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.010	-0.027	24.963	0.115	0.115	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.884	0.939	28.940	8.052	8.052	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.035	0.026	30.654	0.226	0.226	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.817	-0.896	28.208	-9.999	-9.999	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.034	-0.009	31.007	0.310	0.310	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.004	-0.022	32.416	-0.187	-0.187	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.030	-0.022	34.655	0.047	0.047	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.848	-0.929	36.977	-8.063	-8.063	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.824	-0.876	39.645	-6.555	-6.555	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.006	-0.003	43.345	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.022	0.018	44.208	0.074	0.074	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.054	-0.017	47.160	0.055	0.055	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.026	0.003	46.247	0.011	0.011	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.009	0.002	52.860	0.059	0.059	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.865	0.902	56.089	5.213	5.213	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.806	0.860	57.641	4.883	4.883	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.026	0.012	60.901	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.043	0.023	62.600	0.067	0.067	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.044	0.050	64.209	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.030	0.002	60.570	0.023	0.023	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.025	0.018	64.877	0.059	0.059	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.858	-0.927	65.863	-4.594	-4.594	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.026	0.017	60.950	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.842	0.917	62.652	4.685	4.685	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.023	0.030	60.815	-0.156	-0.156	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.005	0.003	59.572	0.093	0.093	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.845	0.908	56.665	5.094	5.094	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.815	0.877	50.945	5.973	5.973	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.018	-0.014	55.614	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.033	0.016	52.433	0.084	0.084	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.017	0.003	54.493	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.805	-0.865	50.610	-6.008	-6.008	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.037	0.006	54.766	0.014	0.014	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.085	0.032	55.870	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.945	-0.958	56.549	-5.185	-5.185	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.906	0.940	52.518	5.404	5.404	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.912	0.990	52.073	5.482	5.482	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.018	-0.039	52.069	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.024	-0.013	52.658	0.045	0.045	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.838	0.913	55.091	4.948	4.948	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.019	-0.001	55.723	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.018	0.003	57.751	0.111	0.111	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.023	-0.007	56.788	-0.114	-0.114	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.032	0.025	61.269	0.077	0.077	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.018	0.012	62.678	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.709	-0.827	59.514	-5.095	-5.095	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.056	-0.025	64.138	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.018	0.007	66.995	0.065	0.065	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.072	0.027	66.050	0.017	0.017	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.060	-0.024	60.115	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.751	-0.861	63.505	-4.538	-4.538	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.013	-0.010	61.856	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.011	0.001	59.947	0.040	0.040	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.047	-0.006	58.605	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.939	0.961	52.305	5.462	5.462	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.063	0.041	48.860	0.060	0.060	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.020	-0.009	51.846	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.056	-0.039	52.759	0.061	0.061	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.932	0.956	56.518	5.070	5.070	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.008	0.005	58.704	0.048	0.048	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.980	0.981	61.586	4.551	4.551	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.021	-0.028	64.673	0.038	0.038	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.022	0.004	67.283	0.049	0.049	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.047	-0.017	63.877	0.031	0.031	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.059	0.026	66.798	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.044	-0.024	61.788	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.072	-0.037	64.456	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.750	0.859	66.880	4.452	4.452	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.036	-0.026	68.644	0.041	0.041	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.853	-0.913	71.376	-4.130	-4.130	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.908	-0.960	71.096	-4.272	-4.272	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.047	-0.037	66.100	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.080	0.042	67.362	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.078	-0.025	62.534	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.768	-0.869	64.466	-4.722	-4.722	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.032	-0.031	61.465	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.788	-0.894	62.029	-4.784	-4.784	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.002	-0.007	58.347	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.881	0.955	51.973	5.691	5.691	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.013	0.019	53.612	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.003	-0.013	49.692	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.800	-0.898	49.066	-6.164	-6.164	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.027	-0.012	51.393	0.135	0.135	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.796	-0.883	49.866	-6.100	-6.100	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.834	0.902	53.216	5.378	5.378	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.013	0.012	52.589	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.860	0.931	56.128	5.321	5.321	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.952	0.977	57.988	4.740	4.740	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.002	-0.004	58.304	0.082	0.082	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.007	0.005	61.034	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.001	0.007	60.693	0.039	0.039	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.021	0.011	63.913	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.036	-0.007	65.711	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.034	-0.004	67.377	0.059	0.059	0.000	0.000	0.000	0.000
164	A	166	ASH	0	-0.046	-0.048	70.211	0.055	0.055	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.043	0.025	71.018	0.061	0.061	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.846	-0.868	67.727	-4.633	-4.633	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.030	-0.041	66.232	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.814	-0.861	60.645	-5.092	-5.092	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.010	-0.010	60.722	0.031	0.031	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.015	0.013	55.778	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.017	-0.009	55.855	0.118	0.118	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.011	0.001	52.761	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.042	0.031	49.507	0.100	0.100	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.018	-0.029	51.940	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.909	-0.948	47.268	-6.273	-6.273	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.032	0.018	47.034	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.069	-0.041	50.035	0.086	0.086	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.774	-0.892	52.663	-5.771	-5.771	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.914	0.941	54.540	5.145	5.145	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.970	-0.990	56.358	-5.398	-5.398	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.953	0.982	52.550	5.881	5.881	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.080	-0.033	56.198	0.096	0.096	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.904	0.954	59.123	5.078	5.078	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.880	0.920	62.713	4.485	4.485	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.010	0.001	66.102	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.929	0.980	61.387	5.053	5.053	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.885	-0.942	63.418	-4.825	-4.825	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.063	-0.041	59.224	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.886	0.926	58.196	5.369	5.369	0.000	0.000	0.000	0.000
190	A	192	GLN	0	0.007	-0.001	57.479	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.000	-0.001	53.960	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.812	-0.885	52.815	-5.561	-5.561	0.000	0.000	0.000	0.000
193	A	195	MET	0	0.000	0.008	46.335	0.023	0.023	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.059	-0.032	51.924	0.062	0.062	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.013	-0.011	50.620	0.052	0.052	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.881	-0.937	45.449	-6.700	-6.700	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.031	-0.012	42.448	0.061	0.061	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.857	0.931	43.227	6.458	6.458	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.928	0.976	35.097	8.140	8.140	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.015	0.003	38.169	0.176	0.176	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.020	-0.002	33.904	-0.169	-0.169	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.023	0.001	33.117	0.234	0.234	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.902	0.936	35.175	7.150	7.150	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.062	-0.040	34.963	0.023	0.023	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.037	0.009	29.724	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.022	-0.005	30.832	0.205	0.205	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.843	0.916	28.202	9.259	9.259	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.037	-0.027	32.077	0.330	0.330	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.790	-0.880	34.332	-7.240	-7.240	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.032	-0.027	36.458	0.094	0.094	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.028	-0.003	39.172	0.027	0.027	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.877	-0.958	41.303	-7.094	-7.094	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.033	-0.011	43.454	0.133	0.133	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.046	0.010	47.009	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.071	-0.040	49.596	0.058	0.058	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.812	0.884	47.509	6.201	6.201	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.882	0.964	41.720	7.071	7.071	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.722	-0.812	42.909	-6.351	-6.351	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.011	0.013	36.727	-0.145	-0.145	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.775	0.890	38.995	6.945	6.945	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.021	0.016	33.926	-0.181	-0.181	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.015	-0.033	35.376	0.265	0.265	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.909	0.951	33.878	7.679	7.679	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.021	0.010	29.625	0.116	0.116	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.913	0.960	29.992	8.519	8.519	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.945	0.978	22.990	10.576	10.576	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.918	0.957	25.684	9.197	9.197	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.846	0.921	20.363	11.697	11.697	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.034	0.023	20.802	0.232	0.232	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.004	-0.004	18.613	0.016	0.016	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.003	0.005	19.857	-0.428	-0.428	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.017	0.005	20.418	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.025	-0.011	15.933	-0.292	-0.292	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.006	0.004	12.143	0.321	0.321	0.000	0.000	0.000	0.000
235	A	237	PHE	0	0.010	0.016	10.467	-0.684	-0.684	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.054	0.019	6.754	0.427	0.427	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.757	-0.847	2.858	-33.628	-33.035	0.058	-0.199	-0.452	-0.001
238	A	240	MET	0	-0.004	-0.008	2.914	0.523	2.162	0.564	-0.668	-1.535	-0.008
239	A	241	ILE	0	-0.023	-0.011	2.196	-7.672	-11.129	13.008	-4.380	-5.171	-0.033
240	A	242	MET	0	-0.008	0.002	2.787	7.481	5.821	0.098	1.911	-0.348	0.000
241	A	243	ASN	0	0.031	0.011	5.932	-0.270	-0.270	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.824	-0.909	9.164	-20.499	-20.499	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.878	-0.944	10.791	-23.749	-23.749	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.031	0.017	6.733	1.300	1.300	0.000	0.000	0.000	0.000
245	A	247	TYR	0	0.022	0.002	8.795	1.575	1.575	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.021	-0.028	10.741	2.025	2.025	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.016	0.029	10.534	1.253	1.253	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.062	0.019	9.357	1.228	1.228	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.888	0.940	12.222	15.498	15.498	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.041	-0.035	14.701	1.019	1.019	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.047	-0.016	14.309	0.692	0.692	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.050	0.019	17.384	0.233	0.233	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.010	-0.025	19.618	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.001	0.023	14.750	0.022	0.022	0.000	0.000	0.000	0.000
255	A	257	MET	0	-0.048	-0.035	17.869	0.350	0.350	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.017	-0.010	16.574	0.326	0.326	0.000	0.000	0.000	0.000
257	A	259	PHE	0	0.006	0.011	9.232	-0.367	-0.367	0.000	0.000	0.000	0.000
258	A	260	VAL	0	0.025	0.020	13.976	0.872	0.872	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.031	-0.034	13.816	-1.381	-1.381	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.014	-0.002	15.637	0.557	0.557	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.030	0.025	17.861	0.579	0.579	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.021	0.014	16.873	0.226	0.226	0.000	0.000	0.000	0.000
263	A	265	GLN	0	-0.013	-0.011	10.006	-1.135	-1.135	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.015	0.000	10.042	0.037	0.037	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.008	0.006	10.386	-1.697	-1.697	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.045	-0.015	7.239	0.116	0.116	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.050	-0.032	9.108	1.150	1.150	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.923	0.953	11.063	14.823	14.823	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.838	-0.921	10.400	-22.951	-22.951	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.945	0.956	12.769	15.123	15.123	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.829	-0.919	15.754	-14.682	-14.682	0.000	0.000	0.000	0.000
272	A	274	MET	0	0.002	0.012	9.792	0.596	0.596	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.876	0.935	13.705	14.211	14.211	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.027	0.031	15.560	0.212	0.212	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.049	-0.022	12.996	0.430	0.430	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.034	0.006	10.077	0.142	0.142	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.782	0.891	14.090	14.534	14.534	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.042	-0.019	17.665	0.545	0.545	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.090	-0.036	14.317	0.400	0.400	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.009	0.003	16.318	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.087	-0.056	10.557	-0.529	-0.529	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.895	-0.934	13.353	-17.835	-17.835	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.957	-0.974	15.510	-13.614	-13.614	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.033	-0.021	18.929	0.055	0.055	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.955	-0.974	21.101	-11.137	-11.137	0.000	0.000	0.000	0.000
286	A	297	LEU	0	0.052	0.006	40.840	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.007	0.006	42.040	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	299	PHE	0	0.006	0.007	37.263	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.930	0.960	41.263	6.611	6.611	0.000	0.000	0.000	0.000
290	A	301	VAL	0	0.031	0.007	39.384	-0.173	-0.173	0.000	0.000	0.000	0.000
291	A	302	GLY	0	-0.028	-0.011	38.433	0.150	0.150	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.835	-0.914	38.604	-7.381	-7.381	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.040	-0.018	32.520	-0.235	-0.235	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.020	-0.025	32.266	0.159	0.159	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.862	0.925	26.776	10.397	10.397	0.000	0.000	0.000	0.000
296	A	307	ILE	0	-0.024	-0.003	26.394	0.247	0.247	0.000	0.000	0.000	0.000
297	A	308	ILE	0	-0.030	-0.021	27.703	-0.339	-0.339	0.000	0.000	0.000	0.000
298	A	309	SER	0	0.011	0.007	26.563	-0.175	-0.175	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.054	0.026	24.347	0.028	0.028	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.005	-0.021	20.257	-0.370	-0.370	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.008	-0.019	20.711	-0.542	-0.542	0.000	0.000	0.000	0.000
302	A	313	GLU	-1	-0.794	-0.863	22.530	-12.248	-12.248	0.000	0.000	0.000	0.000
303	A	314	ASP	-1	-0.879	-0.943	22.689	-12.496	-12.496	0.000	0.000	0.000	0.000
304	A	315	PHE	0	-0.082	-0.023	19.927	-0.160	-0.160	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.010	0.001	25.609	0.384	0.384	0.000	0.000	0.000	0.000
306	A	317	GLY	0	0.047	0.005	28.033	-0.298	-0.298	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.019	0.000	30.520	0.253	0.253	0.000	0.000	0.000	0.000
308	A	319	ILE	0	0.001	0.009	33.429	-0.105	-0.105	0.000	0.000	0.000	0.000
309	A	320	LYS	1	0.852	0.935	33.156	8.696	8.696	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.826	-0.899	35.894	-7.712	-7.712	0.000	0.000	0.000	0.000
311	A	322	ILE	0	-0.015	-0.007	36.676	-0.181	-0.181	0.000	0.000	0.000	0.000
312	A	323	ASP	-1	-0.815	-0.870	38.067	-7.199	-7.199	0.000	0.000	0.000	0.000
313	A	324	PRO	0	0.047	0.026	39.864	-0.126	-0.126	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.918	-0.970	42.243	-6.501	-6.501	0.000	0.000	0.000	0.000
315	A	326	ARG	1	0.771	0.848	37.630	7.225	7.225	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.065	-0.022	37.830	-0.106	-0.106	0.000	0.000	0.000	0.000
317	A	328	GLU	-1	-0.823	-0.892	33.045	-8.793	-8.793	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.035	-0.017	33.750	0.246	0.246	0.000	0.000	0.000	0.000
319	A	330	LYS	1	0.799	0.884	31.580	8.033	8.033	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.032	0.003	29.568	0.251	0.251	0.000	0.000	0.000	0.000
321	A	332	ASN	0	-0.086	-0.053	29.374	-0.216	-0.216	0.000	0.000	0.000	0.000
322	A	333	VAL	0	0.065	0.033	24.448	0.084	0.084	0.000	0.000	0.000	0.000
323	A	334	THR	0	-0.007	-0.004	24.654	0.019	0.019	0.000	0.000	0.000	0.000
324	A	335	ILE	0	0.025	0.013	18.836	-0.312	-0.312	0.000	0.000	0.000	0.000
325	A	336	PHE	0	0.001	0.009	15.280	0.191	0.191	0.000	0.000	0.000	0.000
326	A	337	GLY	0	-0.017	-0.009	19.993	0.205	0.205	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.802	0.892	20.104	12.611	12.611	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.790	-0.880	24.284	-9.453	-9.453	0.000	0.000	0.000	0.000
329	A	340	THR	0	-0.050	-0.041	23.006	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	341	PRO	0	-0.034	-0.016	26.157	0.010	0.010	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.006	0.003	24.525	-0.217	-0.217	0.000	0.000	0.000	0.000
332	A	343	VAL	0	-0.042	-0.027	27.573	0.366	0.366	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.032	-0.001	28.298	-0.316	-0.316	0.000	0.000	0.000	0.000
334	A	345	HIS	1	0.826	0.897	30.414	9.348	9.348	0.000	0.000	0.000	0.000
335	A	346	VAL	0	0.029	0.008	32.976	-0.122	-0.122	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.036	-0.025	33.159	0.055	0.055	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.816	-0.897	28.309	-10.080	-10.080	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.003	0.006	30.387	-0.290	-0.290	0.000	0.000	0.000	0.000
339	A	350	GLU	-1	-0.890	-0.936	32.845	-8.722	-8.722	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.818	0.901	35.013	7.252	7.252	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.003	0.021	33.017	0.161	0.161	0.000	0.000	0.000	0.000

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