FMO DATABASE

FMODB ID: 4966N

Calculation Name: 2GZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZ6

Chain ID: A

ChEMBL ID:

UniProt ID: A4UA16

Base Structure: X-ray

Registration Date: 2023-06-22

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6855680.568565
FMO2-HF: Nuclear repulsion	6701726.298731
FMO2-HF: Total energy	-153954.269834
FMO2-MP2: Total energy	-154397.240132

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.
-238.065	-232.468	33.049	-16.899	-21.742	-0.204

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 : 0.836 / q_NPA : 0.892

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	LEU	0	0.093	0.046	2.898	-0.900	1.419	0.314	-0.765	-1.867	0.001
4	A	6	GLN	0	0.055	0.045	5.026	2.007	2.129	-0.001	-0.005	-0.116	0.000
5	A	7	ALA	0	-0.013	-0.008	7.254	1.998	1.998	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.008	0.016	4.744	1.482	1.583	-0.001	-0.004	-0.095	0.000
7	A	9	ALA	0	0.009	0.000	8.568	1.834	1.834	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.029	-0.023	10.764	1.311	1.311	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.008	0.016	11.408	1.246	1.246	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.014	-0.002	10.089	1.829	1.829	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.841	0.925	14.470	17.784	17.784	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.002	0.005	16.329	1.320	1.320	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.007	0.003	17.187	0.734	0.734	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.011	-0.004	18.587	0.659	0.659	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.044	-0.029	20.480	0.690	0.690	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.040	-0.035	21.069	0.813	0.813	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.841	-0.906	21.682	-11.923	-11.923	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.013	-0.001	21.290	0.506	0.506	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.020	-0.010	24.132	0.447	0.447	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.037	0.025	25.366	0.427	0.427	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.019	0.030	27.237	0.448	0.448	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.022	-0.041	27.251	0.571	0.571	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.881	-0.900	30.381	-8.882	-8.882	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.075	-0.054	31.311	0.493	0.493	0.000	0.000	0.000	0.000
25	A	27	HIS	1	0.839	0.940	31.170	9.185	9.185	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.020	-0.012	33.539	0.166	0.166	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.022	0.000	34.714	0.141	0.141	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.706	-0.814	37.847	-6.923	-6.923	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.018	-0.014	41.364	0.014	0.014	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.910	-0.957	44.478	-6.339	-6.339	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.009	0.004	42.880	0.079	0.079	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.003	0.004	39.672	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.064	-0.077	35.706	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.035	0.024	37.646	0.071	0.071	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.007	-0.026	34.378	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.112	-0.049	34.416	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.027	0.033	32.739	0.218	0.218	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.758	-0.905	33.500	-8.627	-8.627	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.743	0.832	26.958	9.920	9.920	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.021	-0.013	30.403	-0.166	-0.166	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.010	0.009	32.863	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.901	0.953	33.493	7.591	7.591	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.001	0.002	37.051	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.102	-0.071	35.324	0.210	0.210	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.800	-0.900	40.475	-7.310	-7.310	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.035	-0.026	40.744	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.840	-0.922	42.885	-6.870	-6.870	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.694	0.844	40.519	7.019	7.019	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.037	-0.015	37.697	0.052	0.052	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.046	0.029	37.728	-0.305	-0.305	0.000	0.000	0.000	0.000
51	A	53	TRP	0	0.033	0.000	34.999	-0.276	-0.276	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.015	-0.002	31.626	-0.262	-0.262	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.017	0.003	33.758	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.048	0.009	35.526	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.880	0.941	29.641	10.255	10.255	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.011	0.015	30.385	-0.446	-0.446	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.001	0.002	31.602	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.046	-0.022	24.945	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.011	-0.026	26.016	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.004	-0.005	27.844	-0.251	-0.251	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.005	-0.011	29.957	0.095	0.095	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.018	0.012	23.814	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.020	-0.003	23.422	-0.235	-0.235	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.097	-0.054	26.662	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.006	-0.027	28.880	0.372	0.372	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.009	0.010	23.801	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.072	-0.026	20.649	-0.670	-0.670	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.792	-0.870	24.685	-10.363	-10.363	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.842	0.958	27.840	9.132	9.132	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.814	0.881	25.497	10.926	10.926	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.838	-0.912	32.103	-7.685	-7.685	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.023	-0.039	30.552	0.072	0.072	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.047	0.011	25.095	0.032	0.032	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.085	0.036	32.333	0.071	0.071	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.825	0.914	35.276	7.755	7.755	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.003	0.003	32.635	0.220	0.220	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.025	0.037	33.914	0.133	0.133	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.845	0.882	35.777	7.243	7.243	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.041	-0.033	39.182	0.394	0.394	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.057	0.049	38.195	0.128	0.128	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.016	0.003	38.804	0.142	0.142	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.872	0.922	40.370	7.114	7.114	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.013	0.024	42.540	0.083	0.083	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.001	-0.008	38.417	0.088	0.088	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.006	0.000	42.908	0.067	0.067	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.080	-0.018	45.167	0.058	0.058	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.057	0.028	46.402	0.167	0.167	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.033	-0.015	44.223	0.016	0.016	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.838	0.891	45.062	6.609	6.609	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.742	-0.830	47.558	-6.326	-6.326	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.899	-0.956	50.837	-5.837	-5.837	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.988	-0.992	51.866	-5.830	-5.830	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.059	-0.020	49.527	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.071	-0.040	46.495	-0.265	-0.265	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.004	-0.013	42.206	0.009	0.009	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.044	0.023	44.212	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.044	-0.024	38.078	-0.182	-0.182	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.055	-0.047	41.080	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.002	0.030	43.364	0.124	0.124	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.026	0.010	44.744	-0.123	-0.123	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.737	0.845	44.437	6.664	6.664	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.069	0.036	45.641	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.020	-0.011	47.356	0.048	0.048	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.891	-0.940	48.368	-5.923	-5.923	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.023	0.016	48.270	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.038	-0.016	45.359	0.107	0.107	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.008	-0.006	48.124	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.023	-0.018	42.849	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.014	-0.015	46.306	0.019	0.019	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.022	-0.020	45.512	-0.178	-0.178	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.019	0.000	39.106	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.069	0.043	40.034	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.039	0.003	35.416	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.022	0.007	37.447	-0.265	-0.265	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.753	-0.870	39.082	-7.461	-7.461	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.040	-0.004	35.759	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.004	-0.024	31.890	-0.269	-0.269	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.009	0.020	35.479	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.008	0.003	37.630	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	MET	0	-0.051	-0.011	31.991	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.019	-0.009	33.762	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.019	-0.014	34.784	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.013	-0.002	34.859	0.189	0.189	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.032	0.005	29.631	0.139	0.139	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.012	-0.047	33.562	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.011	0.005	36.043	0.122	0.122	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.035	0.008	32.029	0.108	0.108	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.056	-0.029	33.368	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.032	-0.042	34.759	0.119	0.119	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.015	0.020	38.376	0.164	0.164	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.773	-0.827	40.555	-6.942	-6.942	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.780	-0.889	42.748	-7.068	-7.068	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.023	-0.020	42.856	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.014	-0.005	40.526	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.835	0.899	41.260	6.906	6.906	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.852	-0.912	42.250	-6.782	-6.782	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.052	-0.019	42.336	0.021	0.021	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.008	0.004	39.141	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	141	MET	0	0.018	0.007	40.967	-0.136	-0.136	0.000	0.000	0.000	0.000
140	A	142	GLN	0	0.010	0.026	43.294	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.008	0.008	41.086	0.023	0.023	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.072	0.011	37.407	0.032	0.032	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.038	-0.042	41.169	0.020	0.020	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.070	-0.034	44.271	0.265	0.265	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.009	-0.012	39.124	0.056	0.056	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.020	-0.003	40.394	0.038	0.038	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.840	0.945	43.690	6.830	6.830	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.845	0.918	42.773	6.836	6.836	0.000	0.000	0.000	0.000
149	A	165	THR	0	-0.006	-0.020	49.667	0.033	0.033	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.883	0.930	42.939	7.397	7.397	0.000	0.000	0.000	0.000
151	A	167	PRO	0	0.000	0.020	44.298	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.009	-0.019	38.681	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.713	0.853	35.203	9.126	9.126	0.000	0.000	0.000	0.000
154	A	170	ALA	0	0.083	0.032	34.601	-0.131	-0.131	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.033	0.020	26.636	0.029	0.029	0.000	0.000	0.000	0.000
156	A	172	ALA	0	-0.021	-0.035	30.534	-0.216	-0.216	0.000	0.000	0.000	0.000
157	A	173	VAL	0	-0.006	0.007	31.978	0.013	0.013	0.000	0.000	0.000	0.000
158	A	174	PRO	0	0.049	0.034	30.730	0.021	0.021	0.000	0.000	0.000	0.000
159	A	175	MET	0	-0.010	0.010	25.573	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.012	0.000	29.652	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	177	LEU	0	0.041	0.024	32.275	0.099	0.099	0.000	0.000	0.000	0.000
162	A	178	ALA	0	0.032	0.025	29.196	0.106	0.106	0.000	0.000	0.000	0.000
163	A	179	ASN	0	-0.076	-0.053	26.857	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.054	-0.017	30.039	0.074	0.074	0.000	0.000	0.000	0.000
165	A	181	THR	0	-0.002	-0.019	33.302	0.290	0.290	0.000	0.000	0.000	0.000
166	A	182	LEU	0	0.009	0.004	26.062	0.091	0.091	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.839	-0.920	28.356	-10.833	-10.833	0.000	0.000	0.000	0.000
168	A	184	MET	0	-0.032	0.020	31.778	0.276	0.276	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.793	-0.868	29.814	-10.485	-10.485	0.000	0.000	0.000	0.000
170	A	186	TRP	0	-0.067	-0.046	33.800	0.231	0.231	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.035	-0.017	35.746	0.277	0.277	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.022	-0.001	36.386	0.250	0.250	0.000	0.000	0.000	0.000
173	A	189	PRO	0	-0.002	-0.001	38.322	-0.092	-0.092	0.000	0.000	0.000	0.000
174	A	190	GLN	0	0.045	0.009	34.047	0.054	0.054	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.886	-0.935	34.778	-8.345	-8.345	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.012	0.004	36.215	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.005	0.021	30.274	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.800	-0.894	29.900	-11.139	-11.139	0.000	0.000	0.000	0.000
179	A	195	ASN	0	-0.033	-0.025	32.071	-0.341	-0.341	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.009	0.015	32.412	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.010	0.005	27.360	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.003	0.002	29.045	-0.338	-0.338	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.008	0.003	30.641	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.032	-0.032	27.782	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.016	-0.019	25.215	-0.263	-0.263	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.063	-0.021	27.562	0.031	0.031	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.802	-0.897	30.349	-9.402	-9.402	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.035	-0.028	25.435	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	205	MET	0	-0.015	-0.017	21.672	-0.361	-0.361	0.000	0.000	0.000	0.000
190	A	206	GLY	0	-0.013	-0.003	26.619	-0.138	-0.138	0.000	0.000	0.000	0.000
191	A	207	ASP	-1	-0.822	-0.895	30.067	-9.216	-9.216	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.023	-0.023	29.188	0.114	0.114	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.029	-0.006	23.723	-0.294	-0.294	0.000	0.000	0.000	0.000
194	A	210	ASP	-1	-0.817	-0.878	27.267	-10.601	-10.601	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.024	-0.033	25.783	-0.731	-0.731	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-1.001	-0.991	26.727	-11.074	-11.074	0.000	0.000	0.000	0.000
197	A	213	GLN	0	0.035	0.027	26.591	-0.356	-0.356	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.010	0.013	23.024	-0.582	-0.582	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.011	-0.017	22.282	-0.856	-0.856	0.000	0.000	0.000	0.000
200	A	216	MET	0	-0.032	-0.004	23.404	0.327	0.327	0.000	0.000	0.000	0.000
201	A	217	TYR	0	-0.014	-0.019	26.005	0.174	0.174	0.000	0.000	0.000	0.000
202	A	218	GLU	-1	-0.829	-0.906	28.368	-11.284	-11.284	0.000	0.000	0.000	0.000
203	A	219	ASN	0	-0.080	-0.059	31.155	0.256	0.256	0.000	0.000	0.000	0.000
204	A	220	VAL	0	-0.011	0.017	33.116	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.034	0.014	35.987	0.201	0.201	0.000	0.000	0.000	0.000
206	A	222	PRO	0	-0.042	-0.044	37.893	-0.194	-0.194	0.000	0.000	0.000	0.000
207	A	223	ASP	-1	-0.815	-0.881	38.907	-8.234	-8.234	0.000	0.000	0.000	0.000
208	A	224	GLY	0	0.062	0.039	35.102	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	225	SER	0	-0.082	-0.044	35.017	-0.172	-0.172	0.000	0.000	0.000	0.000
210	A	226	HIS	1	0.852	0.895	31.757	9.866	9.866	0.000	0.000	0.000	0.000
211	A	227	ILE	0	0.021	0.006	37.050	0.264	0.264	0.000	0.000	0.000	0.000
212	A	228	ASP	-1	-0.858	-0.911	38.864	-8.321	-8.321	0.000	0.000	0.000	0.000
213	A	229	CYS	0	-0.091	-0.042	39.601	0.289	0.289	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.033	0.018	38.133	-0.165	-0.165	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.765	-0.878	36.555	-8.299	-8.299	0.000	0.000	0.000	0.000
216	A	232	GLY	0	0.001	-0.010	35.784	-0.271	-0.271	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.774	0.867	34.529	8.459	8.459	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.025	0.013	31.977	-0.312	-0.312	0.000	0.000	0.000	0.000
219	A	235	ILE	0	0.048	0.029	26.288	-0.180	-0.180	0.000	0.000	0.000	0.000
220	A	236	ASN	0	0.000	-0.009	26.670	-0.308	-0.308	0.000	0.000	0.000	0.000
221	A	237	PRO	0	0.031	0.015	22.219	-0.290	-0.290	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.030	0.022	21.778	-0.578	-0.578	0.000	0.000	0.000	0.000
223	A	239	HIS	1	0.816	0.881	22.563	11.181	11.181	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.062	0.032	23.800	0.032	0.032	0.000	0.000	0.000	0.000
225	A	241	ILE	0	0.002	-0.006	17.584	-0.410	-0.410	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.861	-0.930	19.696	-13.175	-13.175	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.007	-0.010	21.880	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	244	MET	0	-0.006	0.012	18.690	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	245	TRP	0	0.001	-0.024	17.314	-0.313	-0.313	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.016	0.008	18.604	0.002	0.002	0.000	0.000	0.000	0.000
231	A	247	ILE	0	0.004	0.002	21.143	0.317	0.317	0.000	0.000	0.000	0.000
232	A	248	MET	0	-0.068	-0.019	14.766	-0.411	-0.411	0.000	0.000	0.000	0.000
233	A	249	ASP	-1	-0.830	-0.923	18.751	-15.609	-15.609	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.005	0.006	20.369	0.448	0.448	0.000	0.000	0.000	0.000
235	A	251	ALA	0	-0.002	0.006	20.262	0.289	0.289	0.000	0.000	0.000	0.000
236	A	252	ARG	1	0.829	0.903	17.544	16.338	16.338	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.748	0.851	20.423	11.517	11.517	0.000	0.000	0.000	0.000
238	A	254	LYS	1	0.835	0.907	23.539	11.543	11.543	0.000	0.000	0.000	0.000
239	A	255	ASN	0	-0.045	-0.019	20.304	-0.463	-0.463	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.768	-0.849	20.595	-14.404	-14.404	0.000	0.000	0.000	0.000
241	A	257	SER	0	0.042	-0.006	16.882	-0.800	-0.800	0.000	0.000	0.000	0.000
242	A	258	LYS	1	0.871	0.953	17.418	12.470	12.470	0.000	0.000	0.000	0.000
243	A	259	THR	0	-0.030	-0.047	19.575	-0.326	-0.326	0.000	0.000	0.000	0.000
244	A	260	ILE	0	0.014	0.002	14.720	-0.297	-0.297	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.040	-0.025	13.914	-2.127	-2.127	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.068	0.047	15.997	-0.140	-0.140	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.052	0.026	17.825	0.146	0.146	0.000	0.000	0.000	0.000
248	A	264	VAL	0	-0.007	-0.008	11.725	-0.481	-0.481	0.000	0.000	0.000	0.000
249	A	265	ASP	-1	-0.852	-0.909	14.755	-20.550	-20.550	0.000	0.000	0.000	0.000
250	A	266	VAL	0	0.029	0.017	16.538	0.091	0.091	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.023	-0.010	14.412	0.279	0.279	0.000	0.000	0.000	0.000
252	A	268	LEU	0	-0.012	-0.017	11.093	-0.323	-0.323	0.000	0.000	0.000	0.000
253	A	269	ASN	0	-0.020	0.005	15.279	-0.269	-0.269	0.000	0.000	0.000	0.000
254	A	270	ILE	0	0.005	0.004	18.973	0.548	0.548	0.000	0.000	0.000	0.000
255	A	271	LEU	0	-0.024	-0.020	13.595	0.296	0.296	0.000	0.000	0.000	0.000
256	A	272	ASN	0	-0.073	-0.065	15.265	0.204	0.204	0.000	0.000	0.000	0.000
257	A	273	PHE	0	-0.017	0.004	18.422	0.532	0.532	0.000	0.000	0.000	0.000
258	A	274	ALA	0	0.036	0.004	20.974	0.653	0.653	0.000	0.000	0.000	0.000
259	A	275	TRP	0	-0.005	0.002	16.022	-0.290	-0.290	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.712	-0.827	20.138	-12.165	-12.165	0.000	0.000	0.000	0.000
261	A	277	ASN	0	-0.056	-0.051	19.404	-1.047	-1.047	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.838	-0.853	21.681	-10.915	-10.915	0.000	0.000	0.000	0.000
263	A	279	TYR	0	-0.060	-0.056	23.600	0.384	0.384	0.000	0.000	0.000	0.000
264	A	280	GLY	0	-0.007	0.007	19.555	-0.297	-0.297	0.000	0.000	0.000	0.000
265	A	281	GLY	0	0.073	0.014	18.673	0.718	0.718	0.000	0.000	0.000	0.000
266	A	282	LEU	0	-0.067	-0.038	18.000	0.075	0.075	0.000	0.000	0.000	0.000
267	A	283	TYR	0	0.018	0.003	21.445	0.439	0.439	0.000	0.000	0.000	0.000
268	A	284	TYR	0	-0.035	-0.002	24.886	-0.362	-0.362	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.034	-0.034	27.150	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.006	0.008	25.937	-0.246	-0.246	0.000	0.000	0.000	0.000
271	A	287	ASP	-1	-0.734	-0.846	29.673	-9.111	-9.111	0.000	0.000	0.000	0.000
272	A	288	ALA	0	0.012	-0.003	30.592	-0.138	-0.138	0.000	0.000	0.000	0.000
273	A	289	ALA	0	-0.049	-0.021	31.656	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	290	GLY	0	-0.031	-0.007	32.785	0.148	0.148	0.000	0.000	0.000	0.000
275	A	291	HIS	0	-0.041	-0.012	33.661	0.213	0.213	0.000	0.000	0.000	0.000
276	A	292	PRO	0	-0.008	-0.023	35.448	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	293	PRO	0	0.017	0.014	33.096	0.173	0.173	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.055	-0.026	36.054	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	295	GLN	0	-0.013	-0.007	33.836	0.155	0.155	0.000	0.000	0.000	0.000
280	A	296	LEU	0	0.020	-0.001	35.454	-0.122	-0.122	0.000	0.000	0.000	0.000
281	A	297	GLU	-1	-0.906	-0.963	32.798	-9.194	-9.194	0.000	0.000	0.000	0.000
282	A	298	TRP	0	-0.053	-0.026	28.841	-0.486	-0.486	0.000	0.000	0.000	0.000
283	A	299	ASP	-1	-0.851	-0.936	28.971	-10.611	-10.611	0.000	0.000	0.000	0.000
284	A	300	GLN	0	0.000	-0.007	27.958	-0.489	-0.489	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.756	0.869	23.227	12.628	12.628	0.000	0.000	0.000	0.000
286	A	302	LEU	0	-0.002	-0.001	25.436	0.160	0.160	0.000	0.000	0.000	0.000
287	A	303	TRP	0	0.029	0.011	22.471	-0.558	-0.558	0.000	0.000	0.000	0.000
288	A	304	TRP	0	-0.038	-0.023	21.288	-0.875	-0.875	0.000	0.000	0.000	0.000
289	A	305	VAL	0	0.024	0.022	21.437	-0.544	-0.544	0.000	0.000	0.000	0.000
290	A	306	HIS	0	0.038	0.035	18.058	-0.992	-0.992	0.000	0.000	0.000	0.000
291	A	307	LEU	0	-0.011	-0.007	16.963	-1.091	-1.091	0.000	0.000	0.000	0.000
292	A	308	GLU	-1	-0.741	-0.848	16.964	-15.431	-15.431	0.000	0.000	0.000	0.000
293	A	309	SER	0	0.025	0.001	15.874	-0.673	-0.673	0.000	0.000	0.000	0.000
294	A	310	LEU	0	-0.058	-0.013	11.880	-1.721	-1.721	0.000	0.000	0.000	0.000
295	A	311	VAL	0	0.008	0.006	12.521	-1.816	-1.816	0.000	0.000	0.000	0.000
296	A	312	ALA	0	0.029	0.008	13.840	-1.021	-1.021	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.047	-0.010	10.154	-1.121	-1.121	0.000	0.000	0.000	0.000
298	A	314	ALA	0	-0.007	0.000	8.884	-3.072	-3.072	0.000	0.000	0.000	0.000
299	A	315	MET	0	-0.009	0.001	9.901	-1.365	-1.365	0.000	0.000	0.000	0.000
300	A	316	GLY	0	0.078	0.017	11.736	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	317	TYR	0	-0.096	-0.041	1.904	-9.845	-9.983	6.567	-3.129	-3.300	-0.038
302	A	318	ARG	1	0.882	0.921	8.048	20.438	20.438	0.000	0.000	0.000	0.000
303	A	319	LEU	0	-0.043	-0.015	9.922	1.363	1.363	0.000	0.000	0.000	0.000
304	A	320	THR	0	-0.036	-0.036	10.086	0.796	0.796	0.000	0.000	0.000	0.000
305	A	321	GLY	0	-0.002	0.015	6.372	0.605	0.605	0.000	0.000	0.000	0.000
306	A	322	ARG	1	0.815	0.872	5.948	18.251	18.251	0.000	0.000	0.000	0.000
307	A	323	ASP	-1	-0.751	-0.860	1.756	-141.523	-142.926	16.908	-9.257	-6.248	-0.121
308	A	324	ALA	0	-0.012	0.002	4.685	-1.054	-0.997	-0.001	-0.005	-0.050	0.000
309	A	325	CYS	0	0.006	0.002	7.486	2.957	2.957	0.000	0.000	0.000	0.000
310	A	326	TRP	0	0.029	0.012	2.404	-13.292	-9.042	9.265	-3.722	-9.792	-0.046
311	A	327	ALA	0	-0.007	-0.011	5.103	3.603	3.684	-0.001	-0.002	-0.078	0.000
312	A	328	TRP	0	0.053	0.012	6.413	4.223	4.223	0.000	0.000	0.000	0.000
313	A	329	TYR	0	0.004	0.013	6.491	2.827	2.827	0.000	0.000	0.000	0.000
314	A	330	GLN	0	0.005	0.007	4.681	-3.091	-2.883	-0.001	-0.010	-0.196	0.000
315	A	331	LYS	1	0.886	0.976	8.252	23.232	23.232	0.000	0.000	0.000	0.000
316	A	332	MET	0	0.016	0.019	11.460	2.626	2.626	0.000	0.000	0.000	0.000
317	A	333	HIS	0	0.005	0.009	9.336	1.909	1.909	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.864	-0.945	9.689	-24.068	-24.068	0.000	0.000	0.000	0.000
319	A	335	TYR	0	-0.018	0.018	12.203	1.279	1.279	0.000	0.000	0.000	0.000
320	A	336	SER	0	0.000	-0.027	14.992	1.376	1.376	0.000	0.000	0.000	0.000
321	A	337	TRP	0	-0.027	-0.047	12.738	1.814	1.814	0.000	0.000	0.000	0.000
322	A	338	GLN	0	-0.078	-0.041	14.787	1.221	1.221	0.000	0.000	0.000	0.000
323	A	339	HIS	0	-0.039	-0.010	17.747	1.102	1.102	0.000	0.000	0.000	0.000
324	A	340	PHE	0	-0.030	-0.006	19.466	0.636	0.636	0.000	0.000	0.000	0.000
325	A	341	ALA	0	-0.026	-0.004	18.565	0.572	0.572	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.699	-0.818	20.641	-10.530	-10.530	0.000	0.000	0.000	0.000
327	A	343	PRO	0	0.038	0.011	20.172	0.372	0.372	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.894	-0.922	23.072	-10.010	-10.010	0.000	0.000	0.000	0.000
329	A	345	TYR	0	-0.070	-0.044	26.361	0.580	0.580	0.000	0.000	0.000	0.000
330	A	346	GLY	0	0.006	0.024	24.887	0.258	0.258	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-0.782	-0.872	23.843	-11.479	-11.479	0.000	0.000	0.000	0.000
332	A	348	TRP	0	-0.020	-0.030	16.614	-0.254	-0.254	0.000	0.000	0.000	0.000
333	A	349	PHE	0	0.049	0.010	23.802	0.519	0.519	0.000	0.000	0.000	0.000
334	A	350	GLY	0	-0.017	-0.015	25.202	-0.376	-0.376	0.000	0.000	0.000	0.000
335	A	351	TYR	0	0.005	-0.012	26.878	-0.335	-0.335	0.000	0.000	0.000	0.000
336	A	352	LEU	0	0.024	0.041	23.279	0.288	0.288	0.000	0.000	0.000	0.000
337	A	353	ASN	0	0.007	-0.018	27.767	-0.330	-0.330	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.820	0.873	26.519	11.000	11.000	0.000	0.000	0.000	0.000
339	A	355	ARG	1	0.866	0.939	26.034	9.557	9.557	0.000	0.000	0.000	0.000
340	A	356	GLY	0	0.019	0.023	24.095	-0.340	-0.340	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.877	-0.929	24.989	-9.994	-9.994	0.000	0.000	0.000	0.000
342	A	358	VAL	0	-0.008	-0.017	26.888	0.059	0.059	0.000	0.000	0.000	0.000
343	A	359	LEU	0	-0.020	0.003	28.987	0.323	0.323	0.000	0.000	0.000	0.000
344	A	360	LEU	0	-0.010	-0.016	31.170	0.363	0.363	0.000	0.000	0.000	0.000
345	A	361	ASN	0	0.002	0.007	31.157	-0.492	-0.492	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.082	-0.038	30.333	0.212	0.212	0.000	0.000	0.000	0.000
347	A	363	LYS	1	0.806	0.888	26.530	10.208	10.208	0.000	0.000	0.000	0.000
348	A	364	GLY	0	0.035	0.012	29.415	-0.329	-0.329	0.000	0.000	0.000	0.000
349	A	365	GLY	0	0.041	0.012	31.986	0.204	0.204	0.000	0.000	0.000	0.000
350	A	366	LYS	1	0.952	0.995	34.901	7.638	7.638	0.000	0.000	0.000	0.000
351	A	367	TRP	0	-0.003	-0.003	32.482	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.767	0.894	25.934	10.944	10.944	0.000	0.000	0.000	0.000
353	A	369	GLY	0	0.079	0.024	29.338	0.390	0.390	0.000	0.000	0.000	0.000
354	A	370	CYS	0	0.000	0.041	27.804	-0.477	-0.477	0.000	0.000	0.000	0.000
355	A	371	PHE	0	0.013	0.005	26.870	0.031	0.031	0.000	0.000	0.000	0.000
356	A	372	HIS	1	0.849	0.905	23.312	12.309	12.309	0.000	0.000	0.000	0.000
357	A	373	VAL	0	0.036	0.033	20.977	-0.616	-0.616	0.000	0.000	0.000	0.000
358	A	374	PRO	0	0.043	0.019	20.579	-0.627	-0.627	0.000	0.000	0.000	0.000
359	A	375	ARG	1	0.848	0.902	21.039	12.999	12.999	0.000	0.000	0.000	0.000
360	A	376	ALA	0	0.043	0.019	17.747	-0.584	-0.584	0.000	0.000	0.000	0.000
361	A	377	MET	0	-0.019	0.005	16.440	-1.426	-1.426	0.000	0.000	0.000	0.000
362	A	378	TYR	0	0.017	0.001	16.150	-1.003	-1.003	0.000	0.000	0.000	0.000
363	A	379	LEU	0	0.029	0.010	16.706	-0.610	-0.610	0.000	0.000	0.000	0.000
364	A	380	CYS	0	-0.036	-0.011	12.261	-1.346	-1.346	0.000	0.000	0.000	0.000
365	A	381	TRP	0	-0.018	-0.032	11.833	-1.279	-1.279	0.000	0.000	0.000	0.000
366	A	382	GLN	0	0.002	-0.001	12.794	-0.947	-0.947	0.000	0.000	0.000	0.000
367	A	383	GLN	0	-0.043	-0.001	10.821	-0.717	-0.717	0.000	0.000	0.000	0.000
368	A	384	PHE	0	0.033	0.004	5.470	-1.788	-1.788	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.748	-0.841	8.953	-19.372	-19.372	0.000	0.000	0.000	0.000
370	A	386	ALA	0	-0.050	-0.017	11.427	-0.116	-0.116	0.000	0.000	0.000	0.000
371	A	387	LEU	0	-0.040	-0.006	6.037	-0.872	-0.872	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.102	-0.062	7.456	-1.928	-1.928	0.000	0.000	0.000	0.000

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