FMO DATABASE

FMODB ID: MN37Z

Calculation Name: 2G6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G6V

Chain ID: A

ChEMBL ID:

UniProt ID: P25539

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5539373.735765
FMO2-HF: Nuclear repulsion	5400265.471912
FMO2-HF: Total energy	-139108.263853
FMO2-MP2: Total energy	-139511.099483

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:-4:THR)

Summations of interaction energy for fragment #1(A:-4:THR)

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.
-3.133	1.797	1.173	-2.161	-3.942	0.007

Interaction energy analysis for fragmet #1(A:-4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-2	TYR	0	0.040	0.006	3.414	-3.064	-0.890	0.069	-0.912	-1.331	-0.001
4	A	-1	ILE	0	0.015	0.012	2.410	-2.007	0.358	1.106	-1.190	-2.281	0.008
5	A	0	GLN	0	-0.066	-0.027	3.773	0.452	0.763	-0.001	-0.056	-0.254	0.000
6	A	1	GLY	0	0.061	0.032	5.391	0.830	0.910	-0.001	-0.003	-0.076	0.000
7	A	2	GLN	0	-0.031	-0.016	7.432	0.397	0.397	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.773	-0.846	6.933	-0.603	-0.603	0.000	0.000	0.000	0.000
9	A	4	GLU	-1	-0.877	-0.932	9.002	-0.938	-0.938	0.000	0.000	0.000	0.000
10	A	5	TYR	0	-0.023	0.000	11.260	0.165	0.165	0.000	0.000	0.000	0.000
11	A	6	TYR	0	0.013	-0.015	11.039	0.086	0.086	0.000	0.000	0.000	0.000
12	A	7	MET	0	0.006	0.019	13.037	0.094	0.094	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.012	0.005	14.730	0.059	0.059	0.000	0.000	0.000	0.000
14	A	9	ARG	1	0.765	0.848	16.761	0.146	0.146	0.000	0.000	0.000	0.000
15	A	10	ALA	0	0.037	0.010	17.511	0.031	0.031	0.000	0.000	0.000	0.000
16	A	11	LEU	0	0.014	-0.002	17.473	0.032	0.032	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.870	0.931	20.640	0.150	0.150	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.039	-0.013	21.245	0.019	0.019	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.021	0.010	23.173	0.014	0.014	0.000	0.000	0.000	0.000
20	A	15	GLN	0	-0.010	0.007	24.847	0.016	0.016	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.851	0.924	26.805	0.071	0.071	0.000	0.000	0.000	0.000
22	A	17	GLY	0	0.058	0.028	28.807	0.007	0.007	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.885	0.941	29.773	0.095	0.095	0.000	0.000	0.000	0.000
24	A	19	PHE	0	-0.016	-0.006	31.833	0.001	0.001	0.000	0.000	0.000	0.000
25	A	20	THR	0	-0.070	-0.059	34.167	0.004	0.004	0.000	0.000	0.000	0.000
26	A	21	THR	0	-0.014	-0.008	30.873	0.005	0.005	0.000	0.000	0.000	0.000
27	A	22	HIS	0	0.006	0.018	33.565	0.002	0.002	0.000	0.000	0.000	0.000
28	A	23	PRO	0	0.028	0.009	35.684	0.004	0.004	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.018	0.015	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	25	PRO	0	0.036	0.038	27.471	0.001	0.001	0.000	0.000	0.000	0.000
31	A	26	ASN	0	-0.002	-0.010	26.742	0.013	0.013	0.000	0.000	0.000	0.000
32	A	27	VAL	0	0.038	0.012	23.328	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	28	GLY	0	0.015	-0.010	22.647	0.013	0.013	0.000	0.000	0.000	0.000
34	A	29	CYS	0	-0.075	-0.024	19.348	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	30	VAL	0	0.005	0.008	16.770	0.011	0.011	0.000	0.000	0.000	0.000
36	A	31	ILE	0	0.015	0.004	16.819	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	32	VAL	0	-0.017	-0.009	13.035	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	33	LYS	1	0.844	0.906	15.231	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.816	-0.901	13.740	0.191	0.191	0.000	0.000	0.000	0.000
40	A	35	GLY	0	0.020	0.019	13.409	0.034	0.034	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.946	-0.957	14.279	0.025	0.025	0.000	0.000	0.000	0.000
42	A	37	ILE	0	-0.030	-0.022	17.087	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.003	0.005	18.727	0.007	0.007	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.026	0.002	20.636	0.006	0.006	0.000	0.000	0.000	0.000
45	A	40	GLU	-1	-0.769	-0.858	20.825	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.019	0.004	22.874	0.012	0.012	0.000	0.000	0.000	0.000
47	A	42	TYR	0	0.015	-0.013	23.953	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	43	HIS	1	0.766	0.869	26.429	0.072	0.072	0.000	0.000	0.000	0.000
49	A	44	GLN	0	0.001	0.003	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.842	0.900	32.255	0.040	0.040	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.019	-0.009	34.271	0.000	0.000	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.014	0.029	35.883	0.001	0.001	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.823	-0.906	34.250	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	49	PRO	0	0.000	-0.008	30.859	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	50	HIS	0	0.041	0.035	27.021	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	51	ALA	0	-0.026	0.006	24.125	0.006	0.006	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.721	-0.893	22.417	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	53	VAL	0	0.008	0.006	23.940	0.010	0.010	0.000	0.000	0.000	0.000
59	A	54	HIS	0	-0.042	-0.016	27.071	0.011	0.011	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.022	0.018	22.057	0.006	0.006	0.000	0.000	0.000	0.000
61	A	56	LEU	0	0.035	-0.001	22.547	0.010	0.010	0.000	0.000	0.000	0.000
62	A	57	ARG	1	0.887	0.957	25.053	0.026	0.026	0.000	0.000	0.000	0.000
63	A	58	MET	0	-0.019	0.030	24.405	0.002	0.002	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.006	0.007	22.551	0.006	0.006	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.030	0.003	24.354	0.009	0.009	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.926	-0.978	24.729	0.053	0.053	0.000	0.000	0.000	0.000
67	A	62	LYS	1	0.790	0.901	21.983	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	63	ALA	0	0.017	0.003	19.953	0.009	0.009	0.000	0.000	0.000	0.000
69	A	64	LYS	1	0.906	0.961	19.388	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	65	GLY	0	-0.005	-0.012	17.887	0.007	0.007	0.000	0.000	0.000	0.000
71	A	66	ALA	0	-0.056	-0.011	13.815	0.044	0.044	0.000	0.000	0.000	0.000
72	A	67	THR	0	0.042	0.027	10.621	0.011	0.011	0.000	0.000	0.000	0.000
73	A	68	ALA	0	-0.003	0.011	13.532	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	69	TYR	0	-0.016	-0.032	8.987	0.058	0.058	0.000	0.000	0.000	0.000
75	A	70	VAL	0	0.012	-0.008	15.238	0.031	0.031	0.000	0.000	0.000	0.000
76	A	71	THR	0	0.005	-0.004	17.496	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	72	LEU	0	-0.037	-0.019	19.529	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.774	-0.884	19.562	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	74	PRO	0	0.030	0.034	20.229	0.009	0.009	0.000	0.000	0.000	0.000
80	A	75	CYS	0	0.006	-0.008	23.219	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.023	-0.002	30.266	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.116	-0.051	26.011	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.020	-0.001	23.869	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.785	-0.852	24.693	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.004	0.008	26.931	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.001	0.002	19.554	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.015	0.001	22.081	0.010	0.010	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.037	-0.013	23.466	0.011	0.011	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.027	-0.013	22.940	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.026	-0.016	21.582	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.008	0.005	17.060	0.014	0.014	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.000	0.006	14.533	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.809	0.871	7.022	0.253	0.253	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.038	-0.020	13.277	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.002	0.002	10.025	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.036	0.021	13.042	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.070	-0.058	15.403	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.048	-0.023	16.491	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.009	-0.017	19.220	0.034	0.034	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.849	-0.938	20.949	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.030	-0.017	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.026	-0.004	27.036	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.042	0.025	30.264	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.038	-0.015	25.146	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.035	-0.017	27.039	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.036	0.031	28.480	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.022	0.028	24.371	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.818	0.887	23.445	0.087	0.087	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.019	0.019	22.699	0.009	0.009	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.045	0.020	16.000	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.019	0.018	19.152	0.018	0.018	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.836	0.884	21.111	0.030	0.030	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.009	-0.010	18.950	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.021	0.011	15.465	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.055	-0.036	18.745	0.011	0.011	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.056	-0.014	21.201	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.010	-0.002	18.458	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.079	-0.017	15.394	0.034	0.034	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.846	-0.931	9.479	0.269	0.269	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.013	-0.009	12.826	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.005	0.001	10.269	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	124	HIS	0	0.003	-0.025	12.252	0.015	0.015	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.026	0.013	13.360	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.004	0.015	9.758	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.038	0.032	12.657	0.069	0.069	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.014	0.024	15.637	0.071	0.071	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.067	-0.049	18.150	0.048	0.048	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.810	-0.902	17.352	-0.341	-0.341	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.024	0.007	19.581	0.031	0.031	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.786	-0.875	21.450	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.051	-0.040	23.995	0.030	0.030	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.054	-0.011	23.073	0.018	0.018	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.022	-0.027	24.881	0.026	0.026	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.884	0.962	27.853	0.124	0.124	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.017	0.001	29.777	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.036	0.015	28.216	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.035	0.016	25.288	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.777	0.871	29.342	0.083	0.083	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.848	0.929	32.350	0.072	0.072	0.000	0.000	0.000	0.000
140	A	142	MET	0	-0.047	-0.012	30.274	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.782	0.865	25.916	0.143	0.143	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.060	-0.029	32.222	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.042	0.035	35.813	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.041	-0.046	37.574	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.037	0.024	37.003	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.077	-0.036	32.835	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.039	-0.037	36.545	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.047	-0.029	35.080	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.007	0.006	39.552	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.829	0.914	42.762	0.045	0.045	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.018	-0.018	44.158	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.045	0.002	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.041	-0.004	48.689	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.004	-0.024	50.306	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.012	-0.004	49.700	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.825	-0.875	51.850	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.000	0.006	51.698	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.812	0.893	52.722	0.033	0.033	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.071	-0.061	52.859	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.003	0.006	51.692	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.049	-0.026	47.285	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.013	0.016	53.188	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.016	-0.005	55.141	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.039	0.028	57.923	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.819	-0.881	53.601	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.045	-0.050	52.700	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.052	-0.014	53.233	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.010	-0.015	47.015	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.072	0.052	53.362	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.003	0.018	48.466	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.048	-0.017	47.649	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.009	-0.003	48.694	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.031	0.011	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.055	0.027	43.894	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.846	0.915	44.509	0.033	0.033	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.806	0.876	41.546	0.043	0.043	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.745	-0.810	38.786	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.033	0.016	40.351	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.021	-0.024	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.038	0.021	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.022	-0.003	36.464	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.808	0.898	38.575	0.043	0.043	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.001	0.001	38.411	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.037	-0.022	33.203	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.005	0.014	35.362	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	HIS	0	-0.026	0.012	37.203	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.028	0.005	38.820	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.010	-0.002	41.940	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	-0.003	44.758	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.011	-0.024	47.049	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.003	-0.003	50.458	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.038	-0.014	53.886	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.048	-0.019	57.294	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.033	0.022	52.790	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.015	-0.017	54.768	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.048	-0.030	57.031	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.035	0.005	58.705	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.807	-0.926	55.762	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.830	-0.905	57.845	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.021	0.014	52.862	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.011	-0.010	52.094	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.006	-0.020	48.744	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.015	0.014	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.015	0.011	42.034	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.839	0.900	45.073	0.035	0.035	0.000	0.000	0.000	0.000
206	A	208	TRP	0	0.053	0.002	41.210	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.010	-0.002	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.850	-0.882	45.524	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.016	0.023	39.645	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.791	-0.877	38.181	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.872	-0.912	32.979	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.002	-0.027	34.467	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.077	-0.055	35.558	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLN	0	-0.012	-0.007	35.982	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.023	0.017	31.641	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.005	-0.009	32.137	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.000	0.012	34.508	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.106	0.075	37.692	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.002	-0.003	40.592	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.042	0.016	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.011	-0.009	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.034	-0.006	40.380	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.842	0.918	38.113	0.058	0.058	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.028	0.009	41.491	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	PRO	0	-0.033	-0.009	41.549	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.010	0.018	42.719	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.845	0.936	45.395	0.034	0.034	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.002	0.002	44.592	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.003	-0.004	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ILE	0	0.017	0.015	49.882	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.787	-0.892	53.777	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.039	0.034	57.503	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLN	0	0.002	0.004	58.815	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ASN	0	-0.022	-0.017	60.773	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.941	0.984	60.251	0.029	0.029	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.026	0.002	57.542	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.005	-0.005	60.858	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.028	0.016	60.614	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.014	-0.009	61.678	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	HIS	0	0.069	0.036	58.674	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.914	0.931	56.733	0.027	0.027	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.003	0.005	51.736	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.050	-0.031	53.336	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.039	0.003	55.692	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	GLN	0	-0.081	-0.030	51.261	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.027	0.020	49.526	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.023	0.006	47.713	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.797	-0.893	46.310	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.017	-0.007	48.743	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.067	-0.054	44.093	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.030	0.007	51.141	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.011	-0.001	51.170	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.793	0.868	53.218	0.029	0.029	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.003	-0.028	56.461	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLN	0	-0.061	-0.023	58.760	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.907	-0.959	60.272	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.784	-0.877	61.193	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.002	0.004	62.845	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.753	0.858	63.186	0.025	0.025	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.887	-0.936	63.552	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	263	TRP	0	-0.044	-0.053	58.846	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	PRO	0	0.015	0.005	56.921	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.879	-0.935	55.658	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.048	-0.014	51.694	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.035	-0.020	52.172	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.845	0.918	47.111	0.036	0.036	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.011	-0.002	53.716	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.042	-0.022	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.043	0.028	52.588	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.073	-0.034	50.148	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	PRO	0	0.032	0.022	52.799	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.831	-0.912	55.024	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	275	HIS	0	-0.026	-0.016	52.539	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.927	0.948	56.460	0.036	0.036	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.046	0.040	59.454	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	HIS	0	-0.034	-0.009	56.285	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.023	0.018	52.516	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.820	-0.915	50.290	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.021	-0.007	48.709	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.031	0.016	45.039	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.006	-0.008	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.007	0.008	47.542	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.009	0.003	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.020	0.014	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLN	0	0.013	0.034	44.046	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.004	-0.015	43.329	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.012	0.017	40.004	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.849	0.902	40.021	0.047	0.047	0.000	0.000	0.000	0.000
289	A	291	GLN	0	-0.038	-0.001	42.251	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.016	0.005	37.259	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	293	ILE	0	0.002	0.004	38.254	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ASN	0	0.005	-0.011	33.815	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.019	0.000	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.000	0.001	37.455	0.004	0.004	0.000	0.000	0.000	0.000
295	A	297	TRP	0	0.023	0.015	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.013	-0.015	41.899	0.004	0.004	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.735	-0.840	45.077	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.019	0.013	47.914	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.028	0.025	51.015	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.037	0.006	52.495	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	THR	0	0.015	0.004	52.802	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.006	0.008	49.290	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.034	0.019	48.296	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	306	GLY	0	0.043	0.005	48.228	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.023	-0.005	49.960	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	308	LEU	0	0.006	-0.005	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	309	LEU	0	-0.003	-0.001	43.832	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.015	0.002	45.890	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.025	-0.003	47.378	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	GLY	0	0.002	0.003	43.467	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.074	-0.038	41.765	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	314	VAL	0	-0.019	-0.012	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.762	-0.844	35.223	-0.088	-0.088	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.803	-0.898	34.410	-0.103	-0.103	0.000	0.000	0.000	0.000
315	A	317	LEU	0	0.002	0.015	37.479	0.005	0.005	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.020	-0.016	38.295	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	319	VAL	0	0.026	0.004	40.631	0.004	0.004	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.023	-0.041	40.851	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	ILE	0	-0.034	-0.017	44.783	0.002	0.002	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.041	0.020	46.868	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.024	-0.003	48.928	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.774	0.879	51.052	0.038	0.038	0.000	0.000	0.000	0.000
323	A	325	LEU	0	0.002	-0.002	54.183	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	326	LEU	0	-0.019	-0.016	56.349	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.070	0.040	58.931	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.025	-0.020	60.914	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.909	-0.946	60.551	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	330	ALA	0	0.029	0.009	57.818	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.877	0.925	57.450	0.031	0.031	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.065	0.042	55.365	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.005	-0.007	49.487	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	CYS	0	-0.084	-0.043	49.736	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.014	-0.011	52.437	0.002	0.002	0.000	0.000	0.000	0.000
334	A	336	LEU	0	-0.028	-0.006	48.927	0.001	0.001	0.000	0.000	0.000	0.000
335	A	337	PRO	0	0.009	0.014	53.057	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	GLY	0	-0.008	0.019	53.265	0.001	0.001	0.000	0.000	0.000	0.000
337	A	346	PRO	0	0.018	0.022	40.181	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	GLN	0	-0.064	-0.041	40.542	0.003	0.003	0.000	0.000	0.000	0.000
339	A	348	PHE	0	0.037	0.009	37.888	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.932	0.976	30.831	0.121	0.121	0.000	0.000	0.000	0.000
341	A	350	PHE	0	0.043	0.012	35.472	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	351	LYS	1	0.916	0.948	27.584	0.140	0.140	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.904	-0.937	31.844	-0.100	-0.100	0.000	0.000	0.000	0.000
344	A	353	ILE	0	-0.033	-0.019	33.340	0.005	0.005	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.841	0.888	35.466	0.074	0.074	0.000	0.000	0.000	0.000
346	A	355	HIS	0	0.052	0.017	37.715	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.034	-0.019	39.833	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	357	GLY	0	-0.002	-0.007	42.262	0.003	0.003	0.000	0.000	0.000	0.000
349	A	358	PRO	0	-0.036	-0.008	44.938	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	ASP	-1	-0.742	-0.868	46.004	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	360	VAL	0	-0.004	0.003	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	361	CYS	0	-0.038	-0.012	39.912	0.001	0.001	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.004	0.005	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	363	HIS	0	0.039	0.028	35.090	0.005	0.005	0.000	0.000	0.000	0.000
355	A	364	LEU	0	-0.040	-0.018	36.212	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	365	VAL	0	-0.006	0.000	31.898	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.047	0.035	35.082	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ALA	0	-0.030	-0.016	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:THR)