FMO DATABASE

FMODB ID: 6YNRZ

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	OptAll
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	-4786004.905546
FMO2-HF: Nuclear repulsion	4650915.286958
FMO2-HF: Total energy	-135089.618589
FMO2-MP2: Total energy	-135487.238434

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.
-10.244	-9.055	12.577	-6.62	-7.144	-0.048

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 : 0.959 / q_NPA : 0.976

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	0.036	0.020	3.900	-0.558	1.656	-0.015	-1.248	-0.951	0.003
4	A	6	TYR	0	0.005	0.005	4.267	-0.420	-0.302	-0.001	-0.018	-0.099	0.000
5	A	7	ILE	0	0.007	0.009	8.824	0.554	0.554	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.026	0.019	11.053	0.217	0.217	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.008	0.001	13.571	0.590	0.590	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.014	-0.016	17.387	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.042	0.019	19.955	0.373	0.373	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.012	-0.014	22.678	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.005	-0.003	23.730	0.398	0.398	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.062	-0.039	22.627	0.282	0.282	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.737	-0.855	18.219	-11.885	-11.885	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.803	-0.923	17.917	-13.424	-13.424	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.910	0.972	19.195	9.993	9.993	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.001	0.006	15.368	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.873	0.947	13.720	15.232	15.232	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.824	-0.901	15.410	-11.988	-11.988	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.051	-0.027	17.898	0.126	0.126	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.020	-0.006	11.106	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.873	-0.952	12.868	-16.587	-16.587	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.865	0.910	14.538	11.723	11.723	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.801	0.902	15.460	15.907	15.907	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.015	-0.015	10.972	-0.251	-0.251	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.918	-0.950	14.085	-15.026	-15.026	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.063	-0.038	17.022	0.206	0.206	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.053	-0.020	15.355	0.412	0.412	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.055	0.038	16.694	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.038	-0.008	11.267	-0.971	-0.971	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.917	0.944	11.249	21.731	21.731	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.014	-0.010	8.055	1.100	1.100	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.014	0.001	6.390	-3.792	-3.792	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.027	-0.022	5.143	-2.129	-2.066	-0.001	-0.002	-0.060	0.000
34	A	36	GLY	0	0.012	0.019	5.209	0.204	0.204	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.839	0.884	5.980	27.532	27.532	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.025	0.010	7.721	-1.018	-1.018	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.005	-0.002	10.472	1.115	1.115	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.004	0.002	13.088	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.011	0.004	15.555	0.415	0.415	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.812	-0.909	18.122	-10.765	-10.765	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.825	-0.917	21.490	-10.079	-10.079	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.010	0.004	24.356	0.322	0.322	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.027	0.026	26.605	0.233	0.233	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.040	0.014	30.102	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.815	-0.900	33.413	-7.947	-7.947	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.004	0.003	35.396	0.122	0.122	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.041	0.016	38.377	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.030	-0.014	41.009	0.126	0.126	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.022	-0.006	39.822	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.019	-0.013	37.620	0.068	0.068	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.774	-0.868	38.356	-7.402	-7.402	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.738	0.825	40.314	6.211	6.211	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.018	0.008	40.091	0.125	0.125	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.003	-0.006	43.100	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.012	0.008	40.866	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.016	-0.033	45.489	0.099	0.099	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.055	0.010	45.556	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.938	0.968	45.150	6.097	6.097	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.011	0.029	41.940	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.879	0.947	34.470	8.404	8.404	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.025	0.007	37.087	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.021	-0.028	32.424	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.015	-0.004	31.381	-0.359	-0.359	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.020	0.014	29.803	0.074	0.074	0.000	0.000	0.000	0.000
65	A	67	ASN	0	0.037	-0.002	32.750	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.041	0.025	31.367	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.899	0.966	27.536	9.626	9.626	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.781	-0.884	26.569	-9.363	-9.363	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.038	-0.011	27.625	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.015	-0.031	25.254	0.062	0.062	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.854	0.919	29.153	8.001	8.001	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.014	-0.002	31.094	0.196	0.196	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.804	-0.873	28.175	-10.015	-10.015	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.037	-0.022	30.790	0.317	0.317	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.000	-0.008	32.304	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.014	-0.008	34.561	0.041	0.041	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.806	-0.882	37.211	-8.052	-8.052	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.792	-0.855	39.767	-6.510	-6.510	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.001	-0.012	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.017	0.019	44.258	0.082	0.082	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.042	-0.005	47.347	0.054	0.054	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.027	0.000	46.450	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.006	0.008	53.142	0.056	0.056	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.852	0.895	56.422	5.192	5.192	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.795	0.868	57.880	4.863	4.863	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.024	0.014	61.009	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.047	0.039	62.728	0.067	0.067	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.036	0.040	64.166	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.033	-0.009	60.629	0.016	0.016	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.038	0.029	65.011	0.054	0.054	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.864	-0.930	66.067	-4.594	-4.594	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.018	0.008	61.091	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.837	0.912	62.683	4.675	4.675	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.019	0.016	60.770	-0.149	-0.149	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.014	-0.004	59.537	0.091	0.091	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.854	0.909	56.593	5.095	5.095	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.824	0.884	50.687	5.981	5.981	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.001	-0.013	55.795	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.019	0.019	51.997	0.066	0.066	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.033	0.019	54.244	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.785	-0.836	50.503	-5.984	-5.984	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.028	-0.001	54.521	0.073	0.073	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.044	0.010	55.898	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.888	-0.927	56.862	-5.199	-5.199	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.886	0.930	52.487	5.359	5.359	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.930	0.992	51.713	5.417	5.417	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.001	-0.019	52.127	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.073	-0.061	52.914	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.843	0.921	55.411	4.911	4.911	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.001	-0.001	55.276	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.027	0.018	57.546	0.111	0.111	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.013	-0.018	56.545	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.037	0.029	61.134	0.078	0.078	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.011	0.005	62.464	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.738	-0.825	59.123	-5.102	-5.102	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.039	-0.023	63.795	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.008	0.018	67.002	0.062	0.062	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.049	0.027	65.911	0.033	0.033	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.061	-0.038	60.076	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.763	-0.866	63.295	-4.548	-4.548	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.041	-0.037	61.938	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.029	0.018	60.149	0.046	0.046	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.066	-0.012	58.578	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.948	0.976	52.024	5.476	5.476	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.056	0.034	48.581	0.055	0.055	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.009	0.000	51.833	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.063	-0.046	52.549	0.063	0.063	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.940	0.967	56.388	5.031	5.031	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.024	0.013	58.678	0.045	0.045	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.882	0.908	61.467	4.594	4.594	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.015	-0.018	64.540	0.047	0.047	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.006	0.013	67.467	0.046	0.046	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.039	-0.010	63.629	0.028	0.028	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.049	0.023	66.610	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.037	-0.015	61.504	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.033	-0.027	64.195	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.751	0.866	66.838	4.434	4.434	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.017	-0.009	68.554	0.040	0.040	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.842	-0.922	70.874	-4.137	-4.137	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.902	-0.951	70.967	-4.279	-4.279	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.047	-0.052	65.868	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.062	0.045	66.570	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	145	CYS	0	-0.084	-0.026	62.559	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.755	-0.870	64.171	-4.722	-4.722	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.018	-0.022	61.424	0.036	0.036	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.776	-0.872	62.055	-4.768	-4.768	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.007	-0.005	58.237	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.891	0.950	51.835	5.699	5.699	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.006	0.019	53.537	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.040	-0.025	49.668	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.800	-0.890	48.554	-6.157	-6.157	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.043	-0.024	51.070	0.139	0.139	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.780	-0.862	49.766	-6.093	-6.093	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.828	0.883	53.023	5.373	5.373	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.009	0.011	52.782	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.873	0.943	56.076	5.313	5.313	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.954	0.995	58.085	4.753	4.753	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.010	-0.012	58.606	0.053	0.053	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.021	-0.008	61.354	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.010	0.014	61.061	0.037	0.037	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.019	0.008	64.263	0.012	0.012	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.014	-0.001	65.653	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.011	-0.021	67.569	0.065	0.065	0.000	0.000	0.000	0.000
164	A	166	ASH	0	-0.047	-0.044	70.166	0.051	0.051	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.014	0.014	71.433	0.064	0.064	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.813	-0.851	67.780	-4.643	-4.643	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.034	-0.043	66.573	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.801	-0.864	61.175	-5.069	-5.069	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.026	-0.016	61.175	0.012	0.012	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.013	0.011	56.158	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.028	-0.011	56.110	0.135	0.135	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.026	0.017	53.001	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.023	0.019	49.688	0.100	0.100	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.028	-0.030	52.101	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.870	-0.942	46.982	-6.264	-6.264	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.014	0.016	47.227	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.038	-0.032	50.088	0.100	0.100	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.756	-0.866	52.765	-5.692	-5.692	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.938	0.960	54.341	5.182	5.182	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.829	-0.933	56.810	-5.151	-5.151	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.865	0.931	53.162	5.867	5.867	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.044	-0.016	56.439	0.099	0.099	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.854	0.927	59.325	5.120	5.120	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.889	0.926	62.904	4.479	4.479	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.023	0.015	66.294	0.040	0.040	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.815	0.919	59.858	5.219	5.219	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.860	-0.930	63.677	-4.844	-4.844	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.059	-0.034	59.255	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.870	0.921	58.714	5.348	5.348	0.000	0.000	0.000	0.000
190	A	192	GLN	0	0.025	0.001	57.851	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.004	0.005	54.153	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.809	-0.881	52.967	-5.572	-5.572	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.012	0.003	46.575	0.025	0.025	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.038	-0.027	52.179	0.080	0.080	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.001	-0.013	50.932	0.059	0.059	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.876	-0.944	45.194	-6.740	-6.740	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.025	-0.010	42.776	0.064	0.064	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.833	0.909	43.359	6.414	6.414	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.871	0.931	35.554	8.109	8.109	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.005	0.000	38.391	0.129	0.129	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.044	0.007	33.821	-0.179	-0.179	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.014	0.019	33.089	0.262	0.262	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.843	0.897	34.851	7.235	7.235	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.053	-0.032	34.976	0.071	0.071	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.039	0.015	29.691	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.012	-0.003	30.894	0.207	0.207	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.838	0.913	28.701	9.162	9.162	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.047	-0.024	31.936	0.318	0.318	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.761	-0.843	34.360	-7.183	-7.183	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.032	-0.039	36.351	0.034	0.034	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.030	0.009	39.089	0.004	0.004	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.864	-0.953	41.689	-7.071	-7.071	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.010	0.007	43.802	0.101	0.101	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.022	-0.003	47.590	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.058	-0.026	50.095	0.082	0.082	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.785	0.866	47.749	6.150	6.150	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.847	0.943	41.794	7.066	7.066	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.741	-0.831	43.039	-6.304	-6.304	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.001	0.008	36.707	-0.146	-0.146	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.770	0.858	38.660	6.905	6.905	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.016	0.027	33.960	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.015	-0.031	35.498	0.248	0.248	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.828	0.907	33.875	7.584	7.584	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.017	-0.018	29.477	0.156	0.156	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.812	0.904	29.940	8.307	8.307	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.949	0.976	23.215	10.453	10.453	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.944	0.979	25.262	9.337	9.337	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.859	0.922	20.333	11.727	11.727	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.016	0.010	21.147	0.216	0.216	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.016	0.000	18.880	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.006	0.002	20.190	-0.421	-0.421	0.000	0.000	0.000	0.000
232	A	234	GLY	0	-0.006	0.001	21.138	0.059	0.059	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.017	-0.003	16.261	-0.240	-0.240	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.011	0.000	12.500	0.392	0.392	0.000	0.000	0.000	0.000
235	A	237	PHE	0	0.005	0.006	11.059	-0.629	-0.629	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.024	-0.001	6.999	0.481	0.481	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.734	-0.817	3.012	-32.278	-31.861	0.031	-0.132	-0.316	-0.001
238	A	240	MET	0	0.001	-0.001	3.389	1.791	3.194	0.066	-0.649	-0.819	-0.003
239	A	241	ILE	0	-0.007	0.005	1.961	-13.221	-15.974	12.459	-5.045	-4.660	-0.047
240	A	242	MET	0	-0.034	-0.013	3.111	5.994	5.721	0.038	0.474	-0.239	0.000
241	A	243	ASN	0	0.045	0.021	6.339	-0.179	-0.179	0.000	0.000	0.000	0.000
242	A	244	ASP	-1	-0.845	-0.925	9.235	-20.643	-20.643	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.874	-0.938	10.775	-24.439	-24.439	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.021	0.007	7.022	1.459	1.459	0.000	0.000	0.000	0.000
245	A	247	TYR	0	0.010	0.004	9.053	1.340	1.340	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.000	-0.019	10.923	2.018	2.018	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.018	0.027	10.581	1.198	1.198	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.040	0.013	9.826	1.147	1.147	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.898	0.944	12.434	15.106	15.106	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.043	-0.032	15.088	1.031	1.031	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.012	0.012	14.716	0.321	0.321	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.027	0.006	17.899	0.232	0.232	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.020	-0.010	20.306	-0.129	-0.129	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.001	0.021	15.376	0.053	0.053	0.000	0.000	0.000	0.000
255	A	257	MET	0	-0.048	-0.030	18.443	0.378	0.378	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.016	-0.016	17.311	0.323	0.323	0.000	0.000	0.000	0.000
257	A	259	PHE	0	0.021	0.007	9.464	-0.503	-0.503	0.000	0.000	0.000	0.000
258	A	260	VAL	0	0.020	0.021	14.265	0.809	0.809	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.004	-0.034	13.856	-1.237	-1.237	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.004	-0.005	15.988	0.510	0.510	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.001	0.004	17.876	0.739	0.739	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.007	0.024	16.878	0.326	0.326	0.000	0.000	0.000	0.000
263	A	265	GLN	0	0.006	0.003	9.975	-0.327	-0.327	0.000	0.000	0.000	0.000
264	A	266	PRO	0	-0.014	-0.009	10.079	0.271	0.271	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.009	0.013	10.705	-1.524	-1.524	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.044	-0.016	7.594	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.035	-0.025	9.443	1.651	1.651	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.906	0.942	11.020	14.671	14.671	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.854	-0.932	9.986	-23.286	-23.286	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.948	0.958	12.725	15.145	15.145	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.820	-0.907	15.814	-14.678	-14.678	0.000	0.000	0.000	0.000
272	A	274	MET	0	-0.008	0.002	9.718	0.426	0.426	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.864	0.926	13.629	14.040	14.040	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.022	0.019	16.049	0.253	0.253	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.046	-0.022	12.769	0.416	0.416	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.004	-0.005	10.072	0.044	0.044	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.770	0.880	14.046	14.294	14.294	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.062	-0.032	17.800	0.642	0.642	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.061	-0.028	14.358	0.427	0.427	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.003	0.013	16.203	-0.059	-0.059	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.085	-0.049	10.146	-0.499	-0.499	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.864	-0.927	13.052	-17.567	-17.567	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.969	-0.975	15.507	-13.555	-13.555	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.050	-0.031	18.975	0.004	0.004	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.957	-0.970	21.455	-10.951	-10.951	0.000	0.000	0.000	0.000
286	A	297	LEU	0	0.032	0.003	41.220	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.009	0.002	42.798	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	299	PHE	0	0.006	0.006	37.066	0.035	0.035	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.943	0.970	40.915	6.645	6.645	0.000	0.000	0.000	0.000
290	A	301	VAL	0	0.021	0.010	39.341	-0.176	-0.176	0.000	0.000	0.000	0.000
291	A	302	GLY	0	-0.007	-0.003	38.792	0.179	0.179	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.831	-0.918	38.321	-7.403	-7.403	0.000	0.000	0.000	0.000
293	A	304	MET	0	-0.015	-0.004	32.508	-0.203	-0.203	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.019	-0.025	32.105	0.181	0.181	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.877	0.947	27.266	10.253	10.253	0.000	0.000	0.000	0.000
296	A	307	ILE	0	-0.008	-0.002	26.612	0.292	0.292	0.000	0.000	0.000	0.000
297	A	308	ILE	0	-0.036	-0.026	27.790	-0.348	-0.348	0.000	0.000	0.000	0.000
298	A	309	SER	0	0.011	-0.013	26.556	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.054	0.035	24.370	0.002	0.002	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.026	-0.029	20.228	-0.398	-0.398	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.027	-0.003	20.679	-0.533	-0.533	0.000	0.000	0.000	0.000
302	A	313	GLU	-1	-0.778	-0.849	22.529	-12.296	-12.296	0.000	0.000	0.000	0.000
303	A	314	ASP	-1	-0.854	-0.927	22.820	-12.432	-12.432	0.000	0.000	0.000	0.000
304	A	315	PHE	0	-0.080	-0.023	19.702	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.014	0.003	25.529	0.358	0.358	0.000	0.000	0.000	0.000
306	A	317	GLY	0	0.019	-0.006	28.182	-0.303	-0.303	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.024	-0.003	30.668	0.230	0.230	0.000	0.000	0.000	0.000
308	A	319	ILE	0	-0.023	-0.001	33.635	-0.128	-0.128	0.000	0.000	0.000	0.000
309	A	320	LYS	1	0.852	0.917	33.074	8.775	8.775	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.828	-0.900	36.063	-7.684	-7.684	0.000	0.000	0.000	0.000
311	A	322	ILE	0	-0.017	-0.005	36.726	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	323	ASP	-1	-0.808	-0.859	37.962	-7.187	-7.187	0.000	0.000	0.000	0.000
313	A	324	PRO	0	0.034	0.022	39.753	-0.119	-0.119	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.932	-0.989	42.410	-6.484	-6.484	0.000	0.000	0.000	0.000
315	A	326	ARG	1	0.752	0.844	38.114	7.150	7.150	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.024	-0.007	38.270	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	328	GLU	-1	-0.813	-0.887	33.226	-8.684	-8.684	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.041	-0.017	33.771	0.258	0.258	0.000	0.000	0.000	0.000
319	A	330	LYS	1	0.801	0.887	31.587	8.001	8.001	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.021	0.005	29.569	0.269	0.269	0.000	0.000	0.000	0.000
321	A	332	ASN	0	-0.055	-0.042	29.427	-0.197	-0.197	0.000	0.000	0.000	0.000
322	A	333	VAL	0	0.052	0.032	24.631	0.132	0.132	0.000	0.000	0.000	0.000
323	A	334	THR	0	-0.012	-0.009	24.808	0.002	0.002	0.000	0.000	0.000	0.000
324	A	335	ILE	0	0.012	0.007	18.927	-0.323	-0.323	0.000	0.000	0.000	0.000
325	A	336	PHE	0	-0.015	-0.020	15.345	0.159	0.159	0.000	0.000	0.000	0.000
326	A	337	GLY	0	-0.008	0.001	19.916	0.148	0.148	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.805	0.905	20.519	12.533	12.533	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.759	-0.867	24.645	-9.403	-9.403	0.000	0.000	0.000	0.000
329	A	340	THR	0	-0.030	-0.023	23.273	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	341	PRO	0	-0.044	-0.019	26.366	0.033	0.033	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.015	0.002	24.576	-0.251	-0.251	0.000	0.000	0.000	0.000
332	A	343	VAL	0	-0.040	-0.027	27.635	0.364	0.364	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.033	-0.001	28.300	-0.322	-0.322	0.000	0.000	0.000	0.000
334	A	345	HIS	1	0.802	0.874	30.335	9.259	9.259	0.000	0.000	0.000	0.000
335	A	346	VAL	0	0.030	0.002	33.311	-0.113	-0.113	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.039	-0.023	33.395	0.065	0.065	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.796	-0.862	28.679	-9.969	-9.969	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.006	-0.003	30.595	-0.293	-0.293	0.000	0.000	0.000	0.000
339	A	350	GLU	-1	-0.866	-0.930	32.671	-8.818	-8.818	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.787	0.897	35.058	7.159	7.159	0.000	0.000	0.000	0.000
341	A	352	ILE	0	-0.024	-0.005	33.268	0.230	0.230	0.000	0.000	0.000	0.000

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