FMO DATABASE

FMODB ID: 6GG2Z

Calculation Name: 5YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5YAC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0Q0

Base Structure: X-ray

Registration Date: 2023-09-27

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4686815.871496
FMO2-HF: Nuclear repulsion	4555888.952189
FMO2-HF: Total energy	-130926.919307
FMO2-MP2: Total energy	-131314.434212

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:1:MET)

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

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.
-12.543	-4.759	11.443	-8.644	-10.582	-0.058

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.008

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	3	LEU	0	0.066	0.044	3.821	-1.062	1.912	-0.022	-1.553	-1.399	0.007
4	A	4	ALA	0	-0.012	-0.020	6.158	0.523	0.523	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.003	0.001	8.616	0.062	0.062	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.821	0.907	11.365	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	0.010	12.829	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.027	0.003	16.366	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.003	0.004	18.904	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.878	0.921	19.983	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.847	-0.918	21.113	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.043	0.022	18.970	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.820	-0.900	19.855	-0.234	-0.234	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.033	0.035	21.765	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.058	0.043	17.244	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.879	0.933	17.614	0.187	0.187	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.847	0.897	19.181	0.213	0.213	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.870	0.904	21.402	0.248	0.248	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	-0.013	15.325	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.058	-0.036	19.275	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.820	-0.871	20.880	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.043	-0.021	19.162	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.041	0.043	19.896	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.006	-0.008	15.091	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.034	-0.004	14.421	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.786	-0.876	10.794	-1.477	-1.477	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.029	-0.025	12.392	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.056	-0.053	10.099	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.057	0.041	4.804	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.786	0.890	9.453	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.024	-0.015	9.788	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.901	0.960	8.042	-1.034	-1.034	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.927	0.953	10.951	-0.426	-0.426	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.764	-0.868	10.679	1.034	1.034	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.071	-0.044	14.872	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.021	-0.008	17.900	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.039	0.010	13.599	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.011	-0.001	14.249	0.082	0.082	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.026	0.017	7.919	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.024	-0.020	10.609	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.010	0.023	8.219	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.032	-0.026	9.600	0.263	0.263	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.889	0.937	9.734	0.539	0.539	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.027	-0.009	11.116	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.030	0.027	10.107	0.116	0.116	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	-0.013	11.989	0.138	0.138	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.970	0.969	15.416	0.482	0.482	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.005	0.011	18.035	0.030	0.030	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.016	-0.019	15.530	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.781	-0.867	13.359	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.035	-0.021	9.618	0.030	0.030	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.008	-0.003	7.522	0.150	0.150	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.841	-0.929	2.484	-14.520	-11.067	3.381	-2.820	-4.015	-0.031
54	A	54	ALA	0	-0.014	-0.020	2.993	0.667	1.825	0.122	-0.353	-0.926	-0.003
55	A	55	GLU	-1	-0.906	-0.949	1.943	1.768	3.180	7.907	-5.563	-3.756	-0.030
56	A	56	LEU	0	-0.051	-0.021	2.804	-0.485	-1.734	0.056	1.646	-0.453	-0.001
57	A	57	GLU	-1	-0.798	-0.889	4.919	0.358	0.394	-0.001	-0.001	-0.033	0.000
58	A	58	GLN	0	-0.007	-0.006	6.729	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.038	-0.021	8.399	0.235	0.235	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.020	0.003	12.177	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.867	0.933	14.000	0.604	0.604	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.966	0.970	16.708	0.044	0.044	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.079	-0.019	19.717	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.013	0.010	20.778	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.014	-0.006	23.394	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.032	-0.002	24.601	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.932	0.965	17.215	0.224	0.224	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.899	-0.976	20.697	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.038	0.027	22.899	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.015	0.012	23.323	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.011	-0.018	25.878	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.033	0.026	27.062	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.058	0.024	24.950	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	-0.001	26.997	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.800	-0.923	30.194	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	0.009	24.178	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.825	0.905	27.924	0.145	0.145	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.843	0.907	30.006	0.083	0.083	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.033	-0.027	27.898	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	0.031	26.461	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.006	0.017	30.876	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.021	-0.007	30.133	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.071	-0.028	32.162	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.002	-0.009	31.342	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.848	-0.911	36.433	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.013	0.002	34.142	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.033	-0.001	38.295	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.045	0.013	41.375	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.038	0.013	38.375	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	0.023	38.822	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.003	-0.004	35.999	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.005	-0.005	38.042	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.023	0.007	33.832	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.862	-0.928	37.966	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.003	-0.003	36.136	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.014	36.521	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.796	-0.902	39.121	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.778	-0.875	37.376	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.031	-0.025	33.351	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.850	0.930	36.265	0.036	0.036	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.013	0.004	37.343	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.044	0.006	30.932	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.013	33.621	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.904	0.953	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.831	-0.921	27.456	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.021	0.001	30.187	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.015	0.002	31.330	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.832	0.899	27.675	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.035	0.023	27.175	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.014	-0.009	28.146	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	-0.027	30.232	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.898	-0.905	25.236	0.050	0.050	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.008	-0.006	24.263	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.099	-0.032	26.676	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.939	0.948	26.159	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.023	0.003	30.917	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.016	0.006	33.089	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.836	0.908	34.686	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.009	0.028	37.278	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.025	-0.016	34.572	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.022	-0.029	38.074	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.014	0.007	39.504	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.849	0.930	41.241	0.061	0.061	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.010	0.000	43.922	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.025	-0.022	46.540	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.900	0.950	50.241	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.010	-0.024	52.889	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.843	-0.883	55.984	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.042	0.009	59.270	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.856	-0.884	61.795	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.016	0.000	57.267	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.827	0.882	54.459	0.030	0.030	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.020	-0.011	54.873	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.811	0.904	45.490	0.042	0.042	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.887	-0.941	48.558	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.022	-0.023	44.441	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.081	0.047	42.865	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.016	-0.009	40.231	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.072	-0.047	36.121	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.031	0.007	35.171	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.022	0.021	36.940	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.870	-0.951	37.781	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.031	-0.013	41.003	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.010	0.012	42.107	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.025	0.004	44.321	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.825	-0.887	46.748	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.002	-0.031	42.937	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.013	-0.003	45.211	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.074	0.033	41.124	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.914	0.955	41.640	0.030	0.030	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.792	-0.901	42.666	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.001	-0.001	43.950	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.019	0.012	45.763	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.032	-0.004	47.443	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.853	0.913	46.620	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.024	0.021	47.829	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.763	0.879	48.363	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.013	0.009	46.780	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.716	-0.840	48.756	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.024	-0.028	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.030	-0.004	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.819	0.925	49.521	0.012	0.012	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.007	0.016	51.916	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.015	0.008	48.004	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.019	-0.014	44.706	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.007	0.007	44.403	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.045	0.017	41.202	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.876	0.925	38.397	0.086	0.086	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.006	-0.004	42.419	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.020	0.033	43.132	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.007	-0.008	41.717	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.733	-0.837	44.831	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.813	0.905	46.791	0.056	0.056	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.017	0.014	47.061	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.684	0.788	48.713	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.047	0.021	50.293	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.021	0.020	51.943	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.895	0.944	48.417	0.074	0.074	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.028	0.005	53.787	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.022	0.019	56.503	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.084	-0.041	58.538	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.824	-0.928	60.259	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.068	-0.033	62.590	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.813	-0.884	60.502	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.039	0.014	65.140	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.030	-0.010	59.902	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.029	0.001	63.151	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.826	-0.900	57.360	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.002	0.010	60.624	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.021	-0.022	57.670	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.014	0.024	57.064	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.018	0.010	54.325	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.065	-0.045	51.227	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.047	0.013	54.230	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.097	-0.045	49.972	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.031	0.002	51.679	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.040	-0.022	53.819	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.045	-0.004	53.841	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.020	-0.013	50.123	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.014	-0.009	53.660	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.021	0.036	56.836	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.790	0.912	54.220	0.030	0.030	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.808	0.899	55.962	0.047	0.047	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.060	0.042	59.482	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.958	-0.952	62.576	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.016	-0.010	65.929	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.001	-0.010	60.546	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.009	0.013	63.971	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.007	-0.020	59.917	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	CYS	0	0.016	0.024	61.844	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.841	-0.925	57.763	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.052	0.031	60.230	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.029	-0.015	56.222	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.090	0.033	60.027	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.006	-0.008	55.934	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.021	-0.025	55.739	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.054	0.038	56.733	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.933	0.984	55.506	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.080	-0.097	53.025	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.021	0.032	55.519	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.880	-0.938	57.179	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.869	-0.938	54.219	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	ASN	0	0.013	0.011	52.478	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.078	0.041	55.117	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.929	0.988	56.181	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.079	-0.034	50.622	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.050	-0.060	51.765	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.831	0.918	54.544	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.019	-0.004	56.977	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.018	-0.012	59.590	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.007	0.009	61.145	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.012	-0.004	59.466	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	0.012	62.852	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.016	-0.003	62.087	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.020	-0.001	63.561	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.009	0.000	63.217	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.035	0.012	64.898	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.821	-0.899	65.377	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.046	0.005	63.580	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.823	0.882	66.360	0.031	0.031	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.983	-0.972	69.025	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.034	-0.012	67.179	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.858	-0.917	70.610	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.017	0.000	68.895	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.809	0.887	71.220	0.028	0.028	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.021	-0.011	65.998	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.801	-0.898	66.055	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.803	0.902	60.066	0.042	0.042	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.024	0.025	62.242	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.020	-0.011	56.069	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.003	0.017	58.953	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.009	-0.016	52.279	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.012	55.225	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.007	0.000	52.265	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.878	0.947	55.102	0.049	0.049	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.057	0.003	56.577	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.040	0.053	58.903	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.027	-0.029	59.868	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.928	-0.953	62.666	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.034	-0.035	62.887	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.004	-0.002	62.900	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.778	-0.872	65.812	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.046	0.026	68.162	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.000	-0.017	65.180	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.037	-0.020	67.101	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.010	-0.007	69.572	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	CYS	0	-0.037	0.001	68.859	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.032	-0.010	65.908	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.000	-0.012	70.124	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.826	-0.918	70.518	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.033	-0.011	68.930	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.023	0.002	66.529	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.073	-0.037	60.964	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.039	0.021	61.589	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.062	-0.055	56.566	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.015	-0.052	58.202	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.043	-0.039	51.760	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.065	0.032	54.607	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.068	-0.025	49.632	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.065	0.049	52.925	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.026	-0.006	52.452	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.770	-0.876	47.222	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.009	51.317	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.842	-0.929	52.948	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.076	-0.018	51.553	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.044	-0.027	51.336	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.042	0.045	57.062	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	TRP	0	0.029	0.011	59.846	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.016	0.011	57.375	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.032	-0.029	59.415	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.919	-0.951	62.705	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.859	0.912	64.545	0.042	0.042	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.007	-0.004	62.643	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.824	0.902	65.794	0.052	0.052	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.876	-0.919	68.361	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.018	-0.015	67.360	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.036	-0.011	69.614	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.014	-0.013	71.475	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.823	0.924	73.623	0.034	0.034	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.027	-0.035	71.913	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.002	0.031	75.485	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.026	-0.008	71.306	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.864	0.917	68.705	0.046	0.046	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.026	0.015	66.402	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.840	-0.910	64.459	-0.053	-0.053	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.033	-0.015	59.066	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.001	0.000	58.543	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.010	-0.008	55.392	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.911	0.982	54.424	0.071	0.071	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.897	0.948	47.090	0.077	0.077	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.027	0.001	46.267	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.030	0.003	46.626	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.930	0.965	42.879	0.074	0.074	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.002	0.014	41.779	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.070	-0.053	44.226	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.005	0.010	42.227	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.027	0.020	42.951	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.928	0.926	45.320	0.085	0.085	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.010	0.006	47.199	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	TYR	0	0.015	-0.012	45.156	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.041	-0.039	48.377	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.019	-0.008	49.660	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.014	-0.003	52.075	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.025	-0.007	53.774	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.747	-0.818	55.151	-0.061	-0.061	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.029	-0.001	58.426	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.976	0.995	62.097	0.048	0.048	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.028	-0.016	64.932	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.011	-0.002	68.412	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.007	0.013	71.665	-0.001	-0.001	0.000	0.000	0.000	0.000

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