FMO DATABASE

FMODB ID: JQYY9

Calculation Name: 1G6Q-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G6Q

Chain ID: 1

ChEMBL ID:

UniProt ID: P38074

Base Structure: X-ray

Registration Date: 2023-09-23

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5046942.089319
FMO2-HF: Nuclear repulsion	4914599.290172
FMO2-HF: Total energy	-132342.799148
FMO2-MP2: Total energy	-132728.491309

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(1:21:ASP)

Summations of interaction energy for fragment #1(1:21:ASP)

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.
116.447	118.597	-0.016	-1.016	-1.117	0.002

Interaction energy analysis for fragmet #1(1:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.994

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	1	23	TYR	0	-0.032	-0.018	3.798	-1.176	0.974	-0.016	-1.016	-1.117	0.002
4	1	24	PHE	0	0.003	-0.011	5.509	-2.558	-2.558	0.000	0.000	0.000	0.000
5	1	25	ASP	-1	-0.934	-0.957	8.284	21.631	21.631	0.000	0.000	0.000	0.000
6	1	26	SER	0	-0.069	-0.043	11.444	-1.240	-1.240	0.000	0.000	0.000	0.000
7	1	27	TYR	0	-0.093	-0.063	13.604	0.224	0.224	0.000	0.000	0.000	0.000
8	1	28	ASP	-1	-0.864	-0.931	15.325	18.285	18.285	0.000	0.000	0.000	0.000
9	1	29	HIS	0	0.111	0.087	16.343	0.372	0.372	0.000	0.000	0.000	0.000
10	1	30	TYR	0	-0.034	-0.032	17.489	-0.461	-0.461	0.000	0.000	0.000	0.000
11	1	31	GLY	0	0.062	0.038	19.778	-0.698	-0.698	0.000	0.000	0.000	0.000
12	1	32	ILE	0	0.036	0.017	22.378	-0.519	-0.519	0.000	0.000	0.000	0.000
13	1	33	HIS	0	0.031	0.004	22.267	-0.771	-0.771	0.000	0.000	0.000	0.000
14	1	34	GLU	-1	-0.939	-0.965	23.466	12.923	12.923	0.000	0.000	0.000	0.000
15	1	35	GLU	-1	-0.916	-0.963	25.400	10.037	10.037	0.000	0.000	0.000	0.000
16	1	36	MET	0	-0.003	0.010	28.085	-0.550	-0.550	0.000	0.000	0.000	0.000
17	1	37	LEU	0	-0.068	-0.043	25.544	-0.449	-0.449	0.000	0.000	0.000	0.000
18	1	38	GLN	0	-0.062	-0.035	26.431	-0.542	-0.542	0.000	0.000	0.000	0.000
19	1	39	ASP	-1	-0.745	-0.830	30.742	8.479	8.479	0.000	0.000	0.000	0.000
20	1	40	THR	0	-0.019	-0.025	33.932	-0.171	-0.171	0.000	0.000	0.000	0.000
21	1	41	VAL	0	0.037	0.020	36.024	-0.139	-0.139	0.000	0.000	0.000	0.000
22	1	42	ARG	1	0.869	0.947	30.980	-9.989	-9.989	0.000	0.000	0.000	0.000
23	1	43	THR	0	0.028	0.010	32.480	-0.082	-0.082	0.000	0.000	0.000	0.000
24	1	44	LEU	0	-0.039	-0.034	35.489	-0.126	-0.126	0.000	0.000	0.000	0.000
25	1	45	SER	0	-0.010	-0.010	38.248	-0.301	-0.301	0.000	0.000	0.000	0.000
26	1	46	TYR	0	0.016	-0.007	37.007	-0.170	-0.170	0.000	0.000	0.000	0.000
27	1	47	ARG	1	0.853	0.937	36.944	-8.236	-8.236	0.000	0.000	0.000	0.000
28	1	48	ASN	0	0.003	-0.013	38.704	-0.061	-0.061	0.000	0.000	0.000	0.000
29	1	49	ALA	0	0.058	0.049	42.163	-0.193	-0.193	0.000	0.000	0.000	0.000
30	1	50	ILE	0	0.038	0.024	37.892	-0.170	-0.170	0.000	0.000	0.000	0.000
31	1	51	ILE	0	-0.045	-0.023	39.919	-0.146	-0.146	0.000	0.000	0.000	0.000
32	1	52	GLN	0	-0.090	-0.061	43.157	-0.175	-0.175	0.000	0.000	0.000	0.000
33	1	53	ASN	0	-0.017	-0.028	44.959	-0.280	-0.280	0.000	0.000	0.000	0.000
34	1	54	LYS	1	0.990	1.006	43.574	-6.831	-6.831	0.000	0.000	0.000	0.000
35	1	55	ASP	-1	-0.945	-0.979	44.600	6.636	6.636	0.000	0.000	0.000	0.000
36	1	56	LEU	0	-0.036	-0.004	47.422	-0.066	-0.066	0.000	0.000	0.000	0.000
37	1	57	PHE	0	0.053	0.017	39.652	0.011	0.011	0.000	0.000	0.000	0.000
38	1	58	LYS	1	0.774	0.879	43.400	-7.055	-7.055	0.000	0.000	0.000	0.000
39	1	59	ASP	-1	-0.810	-0.892	43.670	7.030	7.030	0.000	0.000	0.000	0.000
40	1	60	LYS	1	0.857	0.938	43.617	-6.673	-6.673	0.000	0.000	0.000	0.000
41	1	61	ILE	0	-0.010	-0.002	39.107	0.201	0.201	0.000	0.000	0.000	0.000
42	1	62	VAL	0	-0.017	-0.019	37.861	-0.117	-0.117	0.000	0.000	0.000	0.000
43	1	63	LEU	0	0.006	0.001	35.571	0.203	0.203	0.000	0.000	0.000	0.000
44	1	64	ASP	-1	-0.791	-0.900	32.471	9.406	9.406	0.000	0.000	0.000	0.000
45	1	65	VAL	0	0.013	0.006	33.054	0.262	0.262	0.000	0.000	0.000	0.000
46	1	66	GLY	0	0.042	0.024	30.617	-0.088	-0.088	0.000	0.000	0.000	0.000
47	1	67	CYS	0	-0.047	-0.008	27.525	0.118	0.118	0.000	0.000	0.000	0.000
48	1	68	GLY	0	0.051	0.040	26.183	0.099	0.099	0.000	0.000	0.000	0.000
49	1	69	THR	0	-0.018	-0.025	23.240	0.091	0.091	0.000	0.000	0.000	0.000
50	1	70	GLY	0	0.046	0.019	25.330	0.111	0.111	0.000	0.000	0.000	0.000
51	1	71	ILE	0	-0.029	-0.007	28.221	-0.383	-0.383	0.000	0.000	0.000	0.000
52	1	72	LEU	0	0.033	0.011	29.906	-0.302	-0.302	0.000	0.000	0.000	0.000
53	1	73	SER	0	0.008	-0.043	30.810	-0.284	-0.284	0.000	0.000	0.000	0.000
54	1	74	MET	0	-0.001	0.009	26.383	-0.248	-0.248	0.000	0.000	0.000	0.000
55	1	75	PHE	0	-0.045	-0.029	31.930	-0.265	-0.265	0.000	0.000	0.000	0.000
56	1	76	ALA	0	0.010	0.004	35.056	-0.294	-0.294	0.000	0.000	0.000	0.000
57	1	77	ALA	0	0.020	0.016	33.723	-0.209	-0.209	0.000	0.000	0.000	0.000
58	1	78	LYS	1	0.890	0.954	34.555	-8.626	-8.626	0.000	0.000	0.000	0.000
59	1	79	HIS	0	-0.099	-0.060	36.295	-0.266	-0.266	0.000	0.000	0.000	0.000
60	1	80	GLY	0	0.025	0.030	39.243	-0.265	-0.265	0.000	0.000	0.000	0.000
61	1	81	ALA	0	0.059	0.020	38.456	-0.110	-0.110	0.000	0.000	0.000	0.000
62	1	82	LYS	1	0.767	0.884	39.025	-6.942	-6.942	0.000	0.000	0.000	0.000
63	1	83	HIS	1	0.836	0.892	33.354	-8.710	-8.710	0.000	0.000	0.000	0.000
64	1	84	VAL	0	0.012	0.041	33.796	-0.207	-0.207	0.000	0.000	0.000	0.000
65	1	85	ILE	0	-0.046	-0.023	33.043	0.244	0.244	0.000	0.000	0.000	0.000
66	1	86	GLY	0	0.047	0.034	30.603	-0.166	-0.166	0.000	0.000	0.000	0.000
67	1	87	VAL	0	0.010	0.001	29.981	0.242	0.242	0.000	0.000	0.000	0.000
68	1	88	ASP	-1	-0.747	-0.881	26.658	11.205	11.205	0.000	0.000	0.000	0.000
69	1	89	MET	0	0.045	0.037	26.838	0.252	0.252	0.000	0.000	0.000	0.000
70	1	90	SER	0	-0.010	-0.001	22.800	0.623	0.623	0.000	0.000	0.000	0.000
71	1	91	SER	0	-0.014	-0.031	17.987	-0.233	-0.233	0.000	0.000	0.000	0.000
72	1	92	ILE	0	0.031	0.035	19.486	0.373	0.373	0.000	0.000	0.000	0.000
73	1	93	ILE	0	0.003	0.001	20.940	-0.081	-0.081	0.000	0.000	0.000	0.000
74	1	94	GLU	-1	-0.805	-0.901	17.955	13.596	13.596	0.000	0.000	0.000	0.000
75	1	95	MET	0	0.056	0.042	16.605	-0.300	-0.300	0.000	0.000	0.000	0.000
76	1	96	ALA	0	0.009	0.000	19.286	-0.321	-0.321	0.000	0.000	0.000	0.000
77	1	97	LYS	1	0.769	0.862	21.526	-13.547	-13.547	0.000	0.000	0.000	0.000
78	1	98	GLU	-1	-0.917	-0.943	16.434	17.337	17.337	0.000	0.000	0.000	0.000
79	1	99	LEU	0	-0.022	-0.013	20.674	-0.440	-0.440	0.000	0.000	0.000	0.000
80	1	100	VAL	0	-0.020	-0.009	23.061	-0.540	-0.540	0.000	0.000	0.000	0.000
81	1	101	GLU	-1	-0.879	-0.921	22.697	11.370	11.370	0.000	0.000	0.000	0.000
82	1	102	LEU	0	-0.036	-0.006	20.892	-0.287	-0.287	0.000	0.000	0.000	0.000
83	1	103	ASN	0	-0.108	-0.069	24.065	-0.506	-0.506	0.000	0.000	0.000	0.000
84	1	104	GLY	0	-0.013	0.005	27.324	-0.447	-0.447	0.000	0.000	0.000	0.000
85	1	105	PHE	0	-0.046	-0.036	28.593	-0.484	-0.484	0.000	0.000	0.000	0.000
86	1	106	SER	0	0.007	-0.024	26.637	-0.363	-0.363	0.000	0.000	0.000	0.000
87	1	107	ASP	-1	-0.832	-0.894	28.601	9.034	9.034	0.000	0.000	0.000	0.000
88	1	108	LYS	1	0.818	0.881	31.980	-9.119	-9.119	0.000	0.000	0.000	0.000
89	1	109	ILE	0	-0.002	0.003	29.802	-0.244	-0.244	0.000	0.000	0.000	0.000
90	1	110	THR	0	-0.016	0.008	29.728	0.136	0.136	0.000	0.000	0.000	0.000
91	1	111	LEU	0	-0.005	0.005	25.278	-0.214	-0.214	0.000	0.000	0.000	0.000
92	1	112	LEU	0	-0.040	-0.030	27.334	0.207	0.207	0.000	0.000	0.000	0.000
93	1	113	ARG	1	0.904	0.949	20.579	-13.174	-13.174	0.000	0.000	0.000	0.000
94	1	114	GLY	0	-0.003	-0.011	26.156	-0.079	-0.079	0.000	0.000	0.000	0.000
95	1	115	LYS	1	0.831	0.882	28.342	-9.224	-9.224	0.000	0.000	0.000	0.000
96	1	116	LEU	0	-0.026	-0.005	31.598	-0.087	-0.087	0.000	0.000	0.000	0.000
97	1	117	GLU	-1	-0.837	-0.923	34.611	8.713	8.713	0.000	0.000	0.000	0.000
98	1	118	ASP	-1	-0.849	-0.898	32.139	9.143	9.143	0.000	0.000	0.000	0.000
99	1	119	VAL	0	-0.039	-0.014	30.168	-0.055	-0.055	0.000	0.000	0.000	0.000
100	1	120	HIS	0	-0.074	-0.041	33.110	-0.409	-0.409	0.000	0.000	0.000	0.000
101	1	121	LEU	0	0.035	0.014	34.632	0.182	0.182	0.000	0.000	0.000	0.000
102	1	122	PRO	0	-0.016	-0.007	34.107	-0.174	-0.174	0.000	0.000	0.000	0.000
103	1	123	PHE	0	0.008	-0.002	36.759	-0.189	-0.189	0.000	0.000	0.000	0.000
104	1	124	PRO	0	-0.018	-0.009	39.938	-0.021	-0.021	0.000	0.000	0.000	0.000
105	1	125	LYS	1	0.833	0.921	42.535	-6.993	-6.993	0.000	0.000	0.000	0.000
106	1	126	VAL	0	0.048	0.045	39.798	0.068	0.068	0.000	0.000	0.000	0.000
107	1	127	ASP	-1	-0.836	-0.926	42.592	6.788	6.788	0.000	0.000	0.000	0.000
108	1	128	ILE	0	-0.085	-0.044	41.593	-0.127	-0.127	0.000	0.000	0.000	0.000
109	1	129	ILE	0	0.021	0.022	39.187	0.196	0.196	0.000	0.000	0.000	0.000
110	1	130	ILE	0	-0.052	-0.017	35.557	-0.176	-0.176	0.000	0.000	0.000	0.000
111	1	131	SER	0	0.025	-0.004	35.587	0.138	0.138	0.000	0.000	0.000	0.000
112	1	132	GLU	-1	-0.775	-0.864	32.705	9.303	9.303	0.000	0.000	0.000	0.000
113	1	133	TRP	0	0.060	0.007	34.534	0.201	0.201	0.000	0.000	0.000	0.000
114	1	134	MET	0	-0.028	0.002	36.869	-0.029	-0.029	0.000	0.000	0.000	0.000
115	1	135	GLY	0	0.066	0.045	36.235	0.281	0.281	0.000	0.000	0.000	0.000
116	1	136	TYR	0	-0.006	-0.011	32.993	-0.184	-0.184	0.000	0.000	0.000	0.000
117	1	137	PHE	0	0.046	0.019	38.532	-0.131	-0.131	0.000	0.000	0.000	0.000
118	1	138	LEU	0	-0.008	0.006	41.319	-0.190	-0.190	0.000	0.000	0.000	0.000
119	1	139	LEU	0	-0.001	-0.042	40.497	0.168	0.168	0.000	0.000	0.000	0.000
120	1	140	TYR	0	0.011	0.016	35.574	0.034	0.034	0.000	0.000	0.000	0.000
121	1	141	GLU	-1	-0.838	-0.898	32.445	9.584	9.584	0.000	0.000	0.000	0.000
122	1	142	SER	0	-0.080	-0.024	34.899	0.148	0.148	0.000	0.000	0.000	0.000
123	1	143	MET	0	0.022	-0.005	32.491	0.161	0.161	0.000	0.000	0.000	0.000
124	1	144	MET	0	-0.008	0.012	36.772	-0.060	-0.060	0.000	0.000	0.000	0.000
125	1	145	ASP	-1	-0.814	-0.912	37.908	8.065	8.065	0.000	0.000	0.000	0.000
126	1	146	THR	0	-0.018	-0.016	35.136	-0.043	-0.043	0.000	0.000	0.000	0.000
127	1	147	VAL	0	-0.015	-0.016	38.437	-0.043	-0.043	0.000	0.000	0.000	0.000
128	1	148	LEU	0	-0.056	-0.029	40.135	-0.152	-0.152	0.000	0.000	0.000	0.000
129	1	149	TYR	0	-0.009	-0.004	38.731	-0.075	-0.075	0.000	0.000	0.000	0.000
130	1	150	ALA	0	0.027	0.011	39.254	-0.078	-0.078	0.000	0.000	0.000	0.000
131	1	151	ARG	1	0.738	0.828	41.261	-6.728	-6.728	0.000	0.000	0.000	0.000
132	1	152	ASP	-1	-0.790	-0.871	44.696	6.422	6.422	0.000	0.000	0.000	0.000
133	1	153	HIS	0	0.012	0.013	42.834	-0.022	-0.022	0.000	0.000	0.000	0.000
134	1	154	TYR	0	-0.034	-0.028	38.984	-0.034	-0.034	0.000	0.000	0.000	0.000
135	1	155	LEU	0	-0.026	0.021	43.692	0.026	0.026	0.000	0.000	0.000	0.000
136	1	156	VAL	0	-0.037	-0.017	45.665	-0.142	-0.142	0.000	0.000	0.000	0.000
137	1	157	GLU	-1	-0.974	-0.990	48.758	5.649	5.649	0.000	0.000	0.000	0.000
138	1	158	GLY	0	0.000	0.022	51.013	0.025	0.025	0.000	0.000	0.000	0.000
139	1	159	GLY	0	-0.034	-0.018	47.661	0.021	0.021	0.000	0.000	0.000	0.000
140	1	160	LEU	0	-0.024	-0.016	46.010	-0.021	-0.021	0.000	0.000	0.000	0.000
141	1	161	ILE	0	0.054	0.019	43.159	0.186	0.186	0.000	0.000	0.000	0.000
142	1	162	PHE	0	-0.065	-0.017	41.077	-0.110	-0.110	0.000	0.000	0.000	0.000
143	1	163	PRO	0	0.018	-0.012	40.319	0.237	0.237	0.000	0.000	0.000	0.000
144	1	164	ASP	-1	-0.790	-0.910	43.369	6.594	6.594	0.000	0.000	0.000	0.000
145	1	165	LYS	1	0.859	0.939	46.382	-6.246	-6.246	0.000	0.000	0.000	0.000
146	1	166	CYS	0	-0.049	0.002	45.191	0.134	0.134	0.000	0.000	0.000	0.000
147	1	167	SER	0	-0.017	-0.009	47.260	-0.182	-0.182	0.000	0.000	0.000	0.000
148	1	168	ILE	0	0.069	0.047	46.440	0.094	0.094	0.000	0.000	0.000	0.000
149	1	169	HIS	0	-0.036	-0.024	48.688	-0.271	-0.271	0.000	0.000	0.000	0.000
150	1	170	LEU	0	-0.027	-0.015	49.448	0.160	0.160	0.000	0.000	0.000	0.000
151	1	171	ALA	0	0.015	-0.002	51.660	-0.130	-0.130	0.000	0.000	0.000	0.000
152	1	172	GLY	0	0.013	0.013	52.403	0.114	0.114	0.000	0.000	0.000	0.000
153	1	173	LEU	0	-0.031	-0.014	47.381	0.002	0.002	0.000	0.000	0.000	0.000
154	1	174	GLU	-1	-0.827	-0.874	52.129	6.071	6.071	0.000	0.000	0.000	0.000
155	1	175	ASP	-1	-0.822	-0.919	47.136	7.026	7.026	0.000	0.000	0.000	0.000
156	1	176	SER	0	-0.041	-0.043	49.657	0.099	0.099	0.000	0.000	0.000	0.000
157	1	177	GLN	0	-0.014	-0.002	49.205	0.047	0.047	0.000	0.000	0.000	0.000
158	1	178	TYR	0	0.080	0.029	40.265	0.118	0.118	0.000	0.000	0.000	0.000
159	1	179	LYS	1	0.825	0.908	46.658	-6.057	-6.057	0.000	0.000	0.000	0.000
160	1	180	ASP	-1	-0.887	-0.943	48.516	6.098	6.098	0.000	0.000	0.000	0.000
161	1	181	GLU	-1	-0.960	-0.972	44.017	7.246	7.246	0.000	0.000	0.000	0.000
162	1	182	LYS	1	0.810	0.906	42.279	-7.330	-7.330	0.000	0.000	0.000	0.000
163	1	183	LEU	0	-0.042	-0.032	45.451	0.062	0.062	0.000	0.000	0.000	0.000
164	1	184	ASN	0	-0.044	-0.039	48.394	-0.131	-0.131	0.000	0.000	0.000	0.000
165	1	185	TYR	0	-0.029	0.007	41.621	0.035	0.035	0.000	0.000	0.000	0.000
166	1	186	TRP	0	-0.034	-0.029	40.714	0.049	0.049	0.000	0.000	0.000	0.000
167	1	187	GLN	0	-0.021	-0.003	47.269	-0.045	-0.045	0.000	0.000	0.000	0.000
168	1	188	ASP	-1	-0.890	-0.943	48.937	6.443	6.443	0.000	0.000	0.000	0.000
169	1	189	VAL	0	0.000	0.017	42.932	0.140	0.140	0.000	0.000	0.000	0.000
170	1	190	TYR	0	-0.059	-0.050	39.494	0.006	0.006	0.000	0.000	0.000	0.000
171	1	191	GLY	0	-0.027	-0.009	45.830	-0.007	-0.007	0.000	0.000	0.000	0.000
172	1	192	PHE	0	-0.077	-0.033	45.628	-0.155	-0.155	0.000	0.000	0.000	0.000
173	1	193	ASP	-1	-0.802	-0.862	48.840	6.240	6.240	0.000	0.000	0.000	0.000
174	1	194	TYR	0	-0.023	-0.019	42.598	0.156	0.156	0.000	0.000	0.000	0.000
175	1	195	SER	0	0.036	-0.020	48.052	0.061	0.061	0.000	0.000	0.000	0.000
176	1	196	PRO	0	-0.071	-0.044	48.449	-0.023	-0.023	0.000	0.000	0.000	0.000
177	1	197	PHE	0	0.013	-0.001	41.126	0.046	0.046	0.000	0.000	0.000	0.000
178	1	198	VAL	0	0.034	0.045	46.714	0.073	0.073	0.000	0.000	0.000	0.000
179	1	199	PRO	0	-0.041	-0.028	48.713	0.015	0.015	0.000	0.000	0.000	0.000
180	1	200	LEU	0	0.034	0.027	41.885	-0.004	-0.004	0.000	0.000	0.000	0.000
181	1	201	VAL	0	0.064	0.032	43.253	0.088	0.088	0.000	0.000	0.000	0.000
182	1	202	LEU	0	-0.049	-0.027	45.170	0.020	0.020	0.000	0.000	0.000	0.000
183	1	203	HIS	1	0.764	0.867	46.686	-6.578	-6.578	0.000	0.000	0.000	0.000
184	1	204	GLU	-1	-0.835	-0.914	40.321	7.863	7.863	0.000	0.000	0.000	0.000
185	1	205	PRO	0	-0.074	-0.024	41.492	-0.086	-0.086	0.000	0.000	0.000	0.000
186	1	206	ILE	0	0.008	-0.002	40.039	0.211	0.211	0.000	0.000	0.000	0.000
187	1	207	VAL	0	-0.003	0.002	36.932	-0.149	-0.149	0.000	0.000	0.000	0.000
188	1	208	ASP	-1	-0.830	-0.925	38.106	8.540	8.540	0.000	0.000	0.000	0.000
189	1	209	THR	0	-0.049	-0.018	39.398	-0.044	-0.044	0.000	0.000	0.000	0.000
190	1	210	VAL	0	0.007	0.003	41.254	-0.028	-0.028	0.000	0.000	0.000	0.000
191	1	211	GLU	-1	-0.808	-0.888	44.915	6.734	6.734	0.000	0.000	0.000	0.000
192	1	212	ARG	1	0.960	0.984	46.704	-6.435	-6.435	0.000	0.000	0.000	0.000
193	1	213	ASN	0	-0.128	-0.089	49.464	-0.263	-0.263	0.000	0.000	0.000	0.000
194	1	214	ASN	0	0.022	0.015	49.461	-0.077	-0.077	0.000	0.000	0.000	0.000
195	1	215	VAL	0	-0.024	-0.002	50.193	-0.068	-0.068	0.000	0.000	0.000	0.000
196	1	216	ASN	0	0.015	-0.002	52.577	-0.072	-0.072	0.000	0.000	0.000	0.000
197	1	217	THR	0	0.058	0.027	55.884	-0.103	-0.103	0.000	0.000	0.000	0.000
198	1	218	THR	0	-0.050	-0.019	56.525	0.077	0.077	0.000	0.000	0.000	0.000
199	1	219	SER	0	0.009	0.006	54.021	0.036	0.036	0.000	0.000	0.000	0.000
200	1	220	ASP	-1	-0.858	-0.926	54.895	5.408	5.408	0.000	0.000	0.000	0.000
201	1	221	LYS	1	0.856	0.910	53.228	-5.606	-5.606	0.000	0.000	0.000	0.000
202	1	222	LEU	0	-0.002	0.013	50.883	-0.087	-0.087	0.000	0.000	0.000	0.000
203	1	223	ILE	0	-0.001	0.009	50.215	-0.107	-0.107	0.000	0.000	0.000	0.000
204	1	224	GLU	-1	-0.832	-0.908	51.200	5.959	5.959	0.000	0.000	0.000	0.000
205	1	225	PHE	0	-0.006	-0.014	47.482	-0.045	-0.045	0.000	0.000	0.000	0.000
206	1	226	ASP	-1	-0.813	-0.908	49.211	6.225	6.225	0.000	0.000	0.000	0.000
207	1	227	LEU	0	0.003	-0.023	43.366	-0.049	-0.049	0.000	0.000	0.000	0.000
208	1	228	ASN	0	-0.062	-0.034	47.543	0.142	0.142	0.000	0.000	0.000	0.000
209	1	229	THR	0	-0.082	-0.044	49.787	-0.085	-0.085	0.000	0.000	0.000	0.000
210	1	230	VAL	0	-0.059	0.001	47.598	-0.045	-0.045	0.000	0.000	0.000	0.000
211	1	231	LYS	1	0.902	0.937	48.780	-6.190	-6.190	0.000	0.000	0.000	0.000
212	1	232	ILE	0	0.054	0.011	44.013	-0.012	-0.012	0.000	0.000	0.000	0.000
213	1	233	SER	0	-0.051	-0.034	47.497	0.037	0.037	0.000	0.000	0.000	0.000
214	1	234	ASP	-1	-0.830	-0.916	50.490	6.004	6.004	0.000	0.000	0.000	0.000
215	1	235	LEU	0	-0.030	-0.007	44.301	-0.007	-0.007	0.000	0.000	0.000	0.000
216	1	236	ALA	0	0.009	0.027	47.971	0.068	0.068	0.000	0.000	0.000	0.000
217	1	237	PHE	0	0.005	0.005	48.110	-0.166	-0.166	0.000	0.000	0.000	0.000
218	1	238	LYS	1	0.876	0.913	52.350	-5.933	-5.933	0.000	0.000	0.000	0.000
219	1	239	SER	0	-0.067	-0.043	54.953	-0.114	-0.114	0.000	0.000	0.000	0.000
220	1	240	ASN	0	-0.006	-0.010	56.478	-0.035	-0.035	0.000	0.000	0.000	0.000
221	1	241	PHE	0	0.017	0.019	55.614	0.036	0.036	0.000	0.000	0.000	0.000
222	1	242	LYS	1	0.842	0.899	58.902	-4.957	-4.957	0.000	0.000	0.000	0.000
223	1	243	LEU	0	-0.046	-0.006	55.726	0.048	0.048	0.000	0.000	0.000	0.000
224	1	244	THR	0	-0.011	-0.009	60.021	-0.099	-0.099	0.000	0.000	0.000	0.000
225	1	245	ALA	0	0.019	0.004	60.524	0.099	0.099	0.000	0.000	0.000	0.000
226	1	246	LYS	1	0.778	0.872	55.430	-5.844	-5.844	0.000	0.000	0.000	0.000
227	1	247	ARG	1	0.796	0.894	54.953	-5.816	-5.816	0.000	0.000	0.000	0.000
228	1	248	GLN	0	-0.068	-0.032	61.627	0.069	0.069	0.000	0.000	0.000	0.000
229	1	249	ASP	-1	-0.816	-0.900	57.471	5.721	5.721	0.000	0.000	0.000	0.000
230	1	250	MET	0	0.026	0.033	56.567	-0.091	-0.091	0.000	0.000	0.000	0.000
231	1	251	ILE	0	-0.056	-0.023	55.486	0.098	0.098	0.000	0.000	0.000	0.000
232	1	252	ASN	0	0.015	-0.014	51.974	-0.033	-0.033	0.000	0.000	0.000	0.000
233	1	253	GLY	0	0.048	0.018	51.517	0.077	0.077	0.000	0.000	0.000	0.000
234	1	254	ILE	0	-0.066	-0.021	49.982	-0.086	-0.086	0.000	0.000	0.000	0.000
235	1	255	VAL	0	0.001	-0.001	46.320	0.161	0.161	0.000	0.000	0.000	0.000
236	1	256	THR	0	-0.032	-0.038	46.115	-0.111	-0.111	0.000	0.000	0.000	0.000
237	1	257	TRP	0	-0.007	0.006	44.742	0.152	0.152	0.000	0.000	0.000	0.000
238	1	258	PHE	0	0.023	0.007	39.598	-0.181	-0.181	0.000	0.000	0.000	0.000
239	1	259	ASP	-1	-0.796	-0.848	45.041	6.717	6.717	0.000	0.000	0.000	0.000
240	1	260	ILE	0	-0.001	-0.002	42.122	-0.023	-0.023	0.000	0.000	0.000	0.000
241	1	261	VAL	0	-0.022	-0.014	45.556	-0.063	-0.063	0.000	0.000	0.000	0.000
242	1	262	PHE	0	-0.004	-0.005	40.564	0.078	0.078	0.000	0.000	0.000	0.000
243	1	263	PRO	0	0.042	0.029	45.708	-0.167	-0.167	0.000	0.000	0.000	0.000
244	1	264	ALA	0	0.009	0.004	48.085	0.092	0.092	0.000	0.000	0.000	0.000
245	1	265	PRO	0	-0.020	-0.006	49.673	-0.140	-0.140	0.000	0.000	0.000	0.000
246	1	266	LYS	1	0.981	0.981	52.765	-5.296	-5.296	0.000	0.000	0.000	0.000
247	1	267	GLY	0	-0.023	-0.008	56.539	-0.012	-0.012	0.000	0.000	0.000	0.000
248	1	268	LYS	1	0.932	0.980	51.885	-5.975	-5.975	0.000	0.000	0.000	0.000
249	1	269	ARG	1	0.898	0.928	52.239	-6.098	-6.098	0.000	0.000	0.000	0.000
250	1	270	PRO	0	0.035	0.014	50.183	0.096	0.096	0.000	0.000	0.000	0.000
251	1	271	VAL	0	-0.053	-0.009	43.872	-0.012	-0.012	0.000	0.000	0.000	0.000
252	1	272	GLU	-1	-0.853	-0.911	46.441	6.273	6.273	0.000	0.000	0.000	0.000
253	1	273	PHE	0	-0.006	-0.001	40.119	0.063	0.063	0.000	0.000	0.000	0.000
254	1	274	SER	0	-0.014	-0.032	45.303	-0.028	-0.028	0.000	0.000	0.000	0.000
255	1	275	THR	0	-0.014	-0.028	41.055	0.097	0.097	0.000	0.000	0.000	0.000
256	1	276	GLY	0	0.064	0.032	43.507	0.063	0.063	0.000	0.000	0.000	0.000
257	1	277	PRO	0	0.025	0.008	45.728	0.046	0.046	0.000	0.000	0.000	0.000
258	1	278	HIS	0	-0.057	-0.031	46.757	-0.030	-0.030	0.000	0.000	0.000	0.000
259	1	279	ALA	0	-0.024	0.001	45.234	-0.103	-0.103	0.000	0.000	0.000	0.000
260	1	280	PRO	0	-0.044	-0.037	41.977	0.060	0.060	0.000	0.000	0.000	0.000
261	1	281	TYR	0	0.007	0.002	33.798	-0.042	-0.042	0.000	0.000	0.000	0.000
262	1	282	THR	0	0.002	0.002	37.599	0.018	0.018	0.000	0.000	0.000	0.000
263	1	283	HIS	1	0.864	0.908	32.340	-9.456	-9.456	0.000	0.000	0.000	0.000
264	1	284	TRP	0	-0.036	-0.024	35.197	0.031	0.031	0.000	0.000	0.000	0.000
265	1	285	LYS	1	0.821	0.922	35.041	-8.981	-8.981	0.000	0.000	0.000	0.000
266	1	286	GLN	0	0.013	-0.011	39.563	-0.199	-0.199	0.000	0.000	0.000	0.000
267	1	287	THR	0	-0.008	0.003	41.750	0.183	0.183	0.000	0.000	0.000	0.000
268	1	288	ILE	0	0.015	0.014	43.211	-0.230	-0.230	0.000	0.000	0.000	0.000
269	1	289	PHE	0	0.006	-0.004	45.212	0.108	0.108	0.000	0.000	0.000	0.000
270	1	290	TYR	0	-0.006	-0.017	45.732	-0.083	-0.083	0.000	0.000	0.000	0.000
271	1	291	PHE	0	0.031	0.031	49.790	-0.018	-0.018	0.000	0.000	0.000	0.000
272	1	292	PRO	0	-0.041	-0.015	53.275	0.056	0.056	0.000	0.000	0.000	0.000
273	1	293	ASP	-1	-0.790	-0.875	54.851	5.365	5.365	0.000	0.000	0.000	0.000
274	1	294	ASP	-1	-0.775	-0.868	54.333	6.058	6.058	0.000	0.000	0.000	0.000
275	1	295	LEU	0	-0.052	-0.030	57.153	-0.118	-0.118	0.000	0.000	0.000	0.000
276	1	296	ASP	-1	-0.878	-0.958	59.907	5.143	5.143	0.000	0.000	0.000	0.000
277	1	297	ALA	0	-0.052	-0.013	61.146	-0.109	-0.109	0.000	0.000	0.000	0.000
278	1	298	GLU	-1	-0.782	-0.883	62.919	4.879	4.879	0.000	0.000	0.000	0.000
279	1	299	THR	0	-0.063	-0.041	64.530	0.044	0.044	0.000	0.000	0.000	0.000
280	1	300	GLY	0	-0.032	-0.013	64.972	-0.089	-0.089	0.000	0.000	0.000	0.000
281	1	301	ASP	-1	-0.764	-0.838	64.519	4.829	4.829	0.000	0.000	0.000	0.000
282	1	302	THR	0	0.021	-0.012	63.508	0.078	0.078	0.000	0.000	0.000	0.000
283	1	303	ILE	0	0.024	0.022	57.796	-0.020	-0.020	0.000	0.000	0.000	0.000
284	1	304	GLU	-1	-0.835	-0.877	60.882	4.878	4.878	0.000	0.000	0.000	0.000
285	1	305	GLY	0	-0.003	-0.024	59.127	-0.009	-0.009	0.000	0.000	0.000	0.000
286	1	306	GLU	-1	-0.905	-0.927	56.901	5.412	5.412	0.000	0.000	0.000	0.000
287	1	307	LEU	0	0.023	0.016	49.780	0.071	0.071	0.000	0.000	0.000	0.000
288	1	308	VAL	0	-0.063	-0.033	52.412	-0.045	-0.045	0.000	0.000	0.000	0.000
289	1	309	CYS	0	0.000	0.000	46.903	0.159	0.159	0.000	0.000	0.000	0.000
290	1	310	SER	0	-0.030	-0.018	47.865	-0.141	-0.141	0.000	0.000	0.000	0.000
291	1	311	PRO	0	0.061	0.048	43.376	0.048	0.048	0.000	0.000	0.000	0.000
292	1	312	ASN	0	-0.031	-0.022	43.045	-0.138	-0.138	0.000	0.000	0.000	0.000
293	1	313	GLU	-1	-0.791	-0.897	44.447	6.796	6.796	0.000	0.000	0.000	0.000
294	1	314	LYS	1	0.755	0.859	43.072	-6.750	-6.750	0.000	0.000	0.000	0.000
295	1	315	ASN	0	0.037	0.005	36.933	0.184	0.184	0.000	0.000	0.000	0.000
296	1	316	ASN	0	-0.063	-0.030	40.888	-0.054	-0.054	0.000	0.000	0.000	0.000
297	1	317	ARG	1	0.805	0.906	32.810	-9.074	-9.074	0.000	0.000	0.000	0.000
298	1	318	ASP	-1	-0.807	-0.885	37.753	8.405	8.405	0.000	0.000	0.000	0.000
299	1	319	LEU	0	-0.023	-0.022	39.998	-0.229	-0.229	0.000	0.000	0.000	0.000
300	1	320	ASN	0	-0.027	-0.015	43.069	0.073	0.073	0.000	0.000	0.000	0.000
301	1	321	ILE	0	0.037	0.020	45.477	-0.104	-0.104	0.000	0.000	0.000	0.000
302	1	322	LYS	1	0.843	0.920	48.305	-5.622	-5.622	0.000	0.000	0.000	0.000
303	1	323	ILE	0	-0.011	-0.011	49.800	-0.043	-0.043	0.000	0.000	0.000	0.000
304	1	324	SER	0	-0.047	-0.049	53.850	0.016	0.016	0.000	0.000	0.000	0.000
305	1	325	TYR	0	-0.033	-0.046	56.216	0.034	0.034	0.000	0.000	0.000	0.000
306	1	326	LYS	1	0.812	0.889	59.555	-4.875	-4.875	0.000	0.000	0.000	0.000
307	1	327	PHE	0	0.003	0.002	61.517	0.001	0.001	0.000	0.000	0.000	0.000
308	1	328	GLU	-1	-0.820	-0.923	63.432	4.664	4.664	0.000	0.000	0.000	0.000
309	1	329	SER	0	-0.019	-0.038	66.775	0.008	0.008	0.000	0.000	0.000	0.000
310	1	330	ASN	0	-0.029	-0.031	68.822	-0.093	-0.093	0.000	0.000	0.000	0.000
311	1	331	GLY	0	0.001	0.001	70.985	-0.068	-0.068	0.000	0.000	0.000	0.000
312	1	332	ILE	0	-0.019	-0.006	72.176	0.018	0.018	0.000	0.000	0.000	0.000
313	1	333	ASP	-1	-0.796	-0.890	70.214	4.574	4.574	0.000	0.000	0.000	0.000
314	1	334	GLY	0	-0.007	-0.001	70.681	0.022	0.022	0.000	0.000	0.000	0.000
315	1	335	ASN	0	-0.017	-0.009	69.987	0.062	0.062	0.000	0.000	0.000	0.000
316	1	336	SER	0	0.002	-0.006	70.066	0.028	0.028	0.000	0.000	0.000	0.000
317	1	337	ARG	1	0.773	0.872	65.873	-4.768	-4.768	0.000	0.000	0.000	0.000
318	1	338	SER	0	-0.060	-0.022	65.380	0.080	0.080	0.000	0.000	0.000	0.000
319	1	339	ARG	1	0.835	0.921	61.733	-5.138	-5.138	0.000	0.000	0.000	0.000
320	1	340	LYS	1	0.878	0.933	62.406	-4.753	-4.753	0.000	0.000	0.000	0.000
321	1	341	ASN	0	-0.043	-0.012	58.351	-0.001	-0.001	0.000	0.000	0.000	0.000
322	1	342	GLU	-1	-0.828	-0.871	57.159	5.445	5.445	0.000	0.000	0.000	0.000
323	1	343	GLY	0	0.019	0.017	53.288	0.027	0.027	0.000	0.000	0.000	0.000
324	1	344	SER	0	-0.038	-0.016	50.202	-0.018	-0.018	0.000	0.000	0.000	0.000
325	1	345	TYR	0	-0.051	-0.053	46.242	-0.016	-0.016	0.000	0.000	0.000	0.000
326	1	346	LEU	0	-0.031	-0.011	41.779	-0.091	-0.091	0.000	0.000	0.000	0.000
327	1	347	MET	0	-0.001	0.018	39.979	0.131	0.131	0.000	0.000	0.000	0.000
328	1	348	HIS	0	-0.026	0.005	35.268	0.146	0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:21:ASP)