FMO DATABASE

FMODB ID: NN88Q

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	OptH
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	-5042844.952509
FMO2-HF: Nuclear repulsion	4910505.405215
FMO2-HF: Total energy	-132339.547294
FMO2-MP2: Total energy	-132724.874782

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.
116.339	118.565	-0.015	-1.097	-1.114	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 : -0.953 / q_NPA : -0.990

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	-0.033	-0.018	3.798	-1.610	0.616	-0.015	-1.097	-1.114	0.002
4	1	24	PHE	0	0.010	-0.007	5.538	-2.117	-2.117	0.000	0.000	0.000	0.000
5	1	25	ASP	-1	-0.952	-0.959	8.263	21.497	21.497	0.000	0.000	0.000	0.000
6	1	26	SER	0	-0.041	-0.009	11.453	-1.216	-1.216	0.000	0.000	0.000	0.000
7	1	27	TYR	0	-0.119	-0.075	13.542	0.131	0.131	0.000	0.000	0.000	0.000
8	1	28	ASP	-1	-0.912	-0.984	14.553	19.007	19.007	0.000	0.000	0.000	0.000
9	1	29	HIS	0	0.132	0.098	16.223	0.447	0.447	0.000	0.000	0.000	0.000
10	1	30	TYR	0	-0.024	-0.026	17.479	-0.509	-0.509	0.000	0.000	0.000	0.000
11	1	31	GLY	0	0.054	0.033	19.637	-0.670	-0.670	0.000	0.000	0.000	0.000
12	1	32	ILE	0	0.046	0.020	22.359	-0.492	-0.492	0.000	0.000	0.000	0.000
13	1	33	HIS	0	0.034	0.007	22.200	-0.738	-0.738	0.000	0.000	0.000	0.000
14	1	34	GLU	-1	-0.995	-0.989	23.542	12.619	12.619	0.000	0.000	0.000	0.000
15	1	35	GLU	-1	-0.928	-0.964	25.374	10.167	10.167	0.000	0.000	0.000	0.000
16	1	36	MET	0	-0.036	-0.010	27.945	-0.533	-0.533	0.000	0.000	0.000	0.000
17	1	37	LEU	0	-0.068	-0.046	25.625	-0.446	-0.446	0.000	0.000	0.000	0.000
18	1	38	GLN	0	-0.040	-0.025	27.102	-0.431	-0.431	0.000	0.000	0.000	0.000
19	1	39	ASP	-1	-0.750	-0.862	30.729	8.427	8.427	0.000	0.000	0.000	0.000
20	1	40	THR	0	-0.022	-0.026	33.916	-0.150	-0.150	0.000	0.000	0.000	0.000
21	1	41	VAL	0	0.040	0.021	36.012	-0.139	-0.139	0.000	0.000	0.000	0.000
22	1	42	ARG	1	0.872	0.959	31.077	-9.828	-9.828	0.000	0.000	0.000	0.000
23	1	43	THR	0	0.038	0.007	32.374	-0.109	-0.109	0.000	0.000	0.000	0.000
24	1	44	LEU	0	-0.053	-0.037	35.478	-0.121	-0.121	0.000	0.000	0.000	0.000
25	1	45	SER	0	0.008	0.012	38.239	-0.295	-0.295	0.000	0.000	0.000	0.000
26	1	46	TYR	0	0.010	-0.013	37.004	-0.157	-0.157	0.000	0.000	0.000	0.000
27	1	47	ARG	1	0.847	0.944	37.026	-8.154	-8.154	0.000	0.000	0.000	0.000
28	1	48	ASN	0	0.008	-0.019	38.698	-0.079	-0.079	0.000	0.000	0.000	0.000
29	1	49	ALA	0	0.056	0.051	42.160	-0.185	-0.185	0.000	0.000	0.000	0.000
30	1	50	ILE	0	0.038	0.023	37.871	-0.167	-0.167	0.000	0.000	0.000	0.000
31	1	51	ILE	0	-0.063	-0.035	40.107	-0.139	-0.139	0.000	0.000	0.000	0.000
32	1	52	GLN	0	-0.082	-0.055	43.154	-0.161	-0.161	0.000	0.000	0.000	0.000
33	1	53	ASN	0	-0.017	-0.028	44.961	-0.276	-0.276	0.000	0.000	0.000	0.000
34	1	54	LYS	1	0.994	1.007	43.543	-6.958	-6.958	0.000	0.000	0.000	0.000
35	1	55	ASP	-1	-0.953	-0.990	44.599	6.461	6.461	0.000	0.000	0.000	0.000
36	1	56	LEU	0	-0.057	-0.018	47.346	-0.062	-0.062	0.000	0.000	0.000	0.000
37	1	57	PHE	0	0.033	0.005	39.846	0.021	0.021	0.000	0.000	0.000	0.000
38	1	58	LYS	1	0.817	0.903	42.795	-7.093	-7.093	0.000	0.000	0.000	0.000
39	1	59	ASP	-1	-0.917	-0.954	43.673	6.879	6.879	0.000	0.000	0.000	0.000
40	1	60	LYS	1	0.860	0.937	43.617	-6.568	-6.568	0.000	0.000	0.000	0.000
41	1	61	ILE	0	-0.013	0.002	38.993	0.190	0.190	0.000	0.000	0.000	0.000
42	1	62	VAL	0	-0.018	-0.022	37.939	-0.111	-0.111	0.000	0.000	0.000	0.000
43	1	63	LEU	0	0.008	0.003	35.431	0.200	0.200	0.000	0.000	0.000	0.000
44	1	64	ASP	-1	-0.822	-0.921	32.469	9.299	9.299	0.000	0.000	0.000	0.000
45	1	65	VAL	0	0.011	0.004	32.999	0.260	0.260	0.000	0.000	0.000	0.000
46	1	66	GLY	0	0.045	0.025	30.555	-0.087	-0.087	0.000	0.000	0.000	0.000
47	1	67	CYS	0	-0.035	0.001	27.441	0.096	0.096	0.000	0.000	0.000	0.000
48	1	68	GLY	0	0.039	0.023	26.106	0.101	0.101	0.000	0.000	0.000	0.000
49	1	69	THR	0	-0.022	-0.023	23.185	0.082	0.082	0.000	0.000	0.000	0.000
50	1	70	GLY	0	0.046	0.019	25.233	0.108	0.108	0.000	0.000	0.000	0.000
51	1	71	ILE	0	-0.016	-0.004	28.204	-0.391	-0.391	0.000	0.000	0.000	0.000
52	1	72	LEU	0	0.031	0.008	29.900	-0.296	-0.296	0.000	0.000	0.000	0.000
53	1	73	SER	0	0.028	-0.016	30.785	-0.265	-0.265	0.000	0.000	0.000	0.000
54	1	74	MET	0	0.004	0.010	26.631	-0.255	-0.255	0.000	0.000	0.000	0.000
55	1	75	PHE	0	-0.028	-0.022	31.929	-0.262	-0.262	0.000	0.000	0.000	0.000
56	1	76	ALA	0	0.001	0.006	35.055	-0.282	-0.282	0.000	0.000	0.000	0.000
57	1	77	ALA	0	0.023	0.016	33.748	-0.209	-0.209	0.000	0.000	0.000	0.000
58	1	78	LYS	1	0.930	0.976	34.760	-8.783	-8.783	0.000	0.000	0.000	0.000
59	1	79	HIS	0	-0.123	-0.072	36.298	-0.301	-0.301	0.000	0.000	0.000	0.000
60	1	80	GLY	0	-0.023	0.014	39.229	-0.255	-0.255	0.000	0.000	0.000	0.000
61	1	81	ALA	0	0.095	0.038	38.437	-0.100	-0.100	0.000	0.000	0.000	0.000
62	1	82	LYS	1	0.872	0.953	39.028	-6.896	-6.896	0.000	0.000	0.000	0.000
63	1	83	HIS	1	0.842	0.891	33.375	-8.654	-8.654	0.000	0.000	0.000	0.000
64	1	84	VAL	0	0.007	0.047	33.579	-0.210	-0.210	0.000	0.000	0.000	0.000
65	1	85	ILE	0	-0.049	-0.024	33.100	0.246	0.246	0.000	0.000	0.000	0.000
66	1	86	GLY	0	0.043	0.028	30.578	-0.165	-0.165	0.000	0.000	0.000	0.000
67	1	87	VAL	0	0.025	0.005	29.945	0.250	0.250	0.000	0.000	0.000	0.000
68	1	88	ASP	-1	-0.740	-0.881	26.580	10.981	10.981	0.000	0.000	0.000	0.000
69	1	89	MET	0	0.017	0.026	26.820	0.259	0.259	0.000	0.000	0.000	0.000
70	1	90	SER	0	0.007	0.002	22.673	0.609	0.609	0.000	0.000	0.000	0.000
71	1	91	SER	0	-0.021	-0.028	17.972	0.144	0.144	0.000	0.000	0.000	0.000
72	1	92	ILE	0	0.053	0.041	19.439	0.379	0.379	0.000	0.000	0.000	0.000
73	1	93	ILE	0	0.011	0.005	20.870	-0.085	-0.085	0.000	0.000	0.000	0.000
74	1	94	GLU	-1	-0.918	-0.965	17.947	13.795	13.795	0.000	0.000	0.000	0.000
75	1	95	MET	0	0.063	0.040	16.431	-0.237	-0.237	0.000	0.000	0.000	0.000
76	1	96	ALA	0	-0.001	-0.004	19.263	-0.321	-0.321	0.000	0.000	0.000	0.000
77	1	97	LYS	1	0.880	0.932	21.410	-13.064	-13.064	0.000	0.000	0.000	0.000
78	1	98	GLU	-1	-0.917	-0.946	16.549	16.982	16.982	0.000	0.000	0.000	0.000
79	1	99	LEU	0	-0.024	-0.012	20.677	-0.425	-0.425	0.000	0.000	0.000	0.000
80	1	100	VAL	0	-0.031	-0.011	23.062	-0.525	-0.525	0.000	0.000	0.000	0.000
81	1	101	GLU	-1	-0.929	-0.972	22.625	11.404	11.404	0.000	0.000	0.000	0.000
82	1	102	LEU	0	-0.018	0.001	21.209	-0.280	-0.280	0.000	0.000	0.000	0.000
83	1	103	ASN	0	-0.115	-0.069	24.074	-0.460	-0.460	0.000	0.000	0.000	0.000
84	1	104	GLY	0	-0.013	0.004	27.335	-0.438	-0.438	0.000	0.000	0.000	0.000
85	1	105	PHE	0	-0.036	-0.029	28.604	-0.465	-0.465	0.000	0.000	0.000	0.000
86	1	106	SER	0	0.048	0.014	26.629	-0.319	-0.319	0.000	0.000	0.000	0.000
87	1	107	ASP	-1	-0.917	-0.946	28.601	9.149	9.149	0.000	0.000	0.000	0.000
88	1	108	LYS	1	0.911	0.940	31.980	-8.629	-8.629	0.000	0.000	0.000	0.000
89	1	109	ILE	0	-0.003	0.004	29.780	-0.251	-0.251	0.000	0.000	0.000	0.000
90	1	110	THR	0	-0.030	0.001	29.746	0.136	0.136	0.000	0.000	0.000	0.000
91	1	111	LEU	0	0.013	0.014	25.577	-0.205	-0.205	0.000	0.000	0.000	0.000
92	1	112	LEU	0	-0.051	-0.037	27.322	0.206	0.206	0.000	0.000	0.000	0.000
93	1	113	ARG	1	0.941	0.984	20.224	-13.179	-13.179	0.000	0.000	0.000	0.000
94	1	114	GLY	0	-0.006	-0.015	26.147	-0.068	-0.068	0.000	0.000	0.000	0.000
95	1	115	LYS	1	0.963	0.976	28.336	-9.554	-9.554	0.000	0.000	0.000	0.000
96	1	116	LEU	0	-0.013	-0.009	31.584	-0.058	-0.058	0.000	0.000	0.000	0.000
97	1	117	GLU	-1	-0.892	-0.952	34.596	8.402	8.402	0.000	0.000	0.000	0.000
98	1	118	ASP	-1	-0.894	-0.937	32.372	8.996	8.996	0.000	0.000	0.000	0.000
99	1	119	VAL	0	-0.052	-0.020	30.169	-0.036	-0.036	0.000	0.000	0.000	0.000
100	1	120	HIS	0	-0.062	-0.041	33.122	-0.400	-0.400	0.000	0.000	0.000	0.000
101	1	121	LEU	0	0.027	0.009	34.649	0.191	0.191	0.000	0.000	0.000	0.000
102	1	122	PRO	0	-0.012	-0.011	33.807	-0.169	-0.169	0.000	0.000	0.000	0.000
103	1	123	PHE	0	-0.018	-0.009	36.766	-0.193	-0.193	0.000	0.000	0.000	0.000
104	1	124	PRO	0	-0.005	-0.010	39.934	-0.006	-0.006	0.000	0.000	0.000	0.000
105	1	125	LYS	1	0.859	0.938	42.535	-6.815	-6.815	0.000	0.000	0.000	0.000
106	1	126	VAL	0	0.021	0.029	39.639	0.064	0.064	0.000	0.000	0.000	0.000
107	1	127	ASP	-1	-0.854	-0.941	42.559	6.700	6.700	0.000	0.000	0.000	0.000
108	1	128	ILE	0	-0.077	-0.035	41.392	-0.115	-0.115	0.000	0.000	0.000	0.000
109	1	129	ILE	0	0.021	0.024	39.333	0.199	0.199	0.000	0.000	0.000	0.000
110	1	130	ILE	0	-0.040	-0.013	35.416	-0.168	-0.168	0.000	0.000	0.000	0.000
111	1	131	SER	0	0.025	-0.005	35.556	0.138	0.138	0.000	0.000	0.000	0.000
112	1	132	GLU	-1	-0.835	-0.903	32.893	9.150	9.150	0.000	0.000	0.000	0.000
113	1	133	TRP	0	0.091	0.026	34.442	0.193	0.193	0.000	0.000	0.000	0.000
114	1	134	MET	0	-0.020	0.002	36.783	-0.033	-0.033	0.000	0.000	0.000	0.000
115	1	135	GLY	0	0.083	0.054	36.132	0.274	0.274	0.000	0.000	0.000	0.000
116	1	136	TYR	0	-0.006	-0.015	33.231	-0.135	-0.135	0.000	0.000	0.000	0.000
117	1	137	PHE	0	0.048	0.022	38.421	-0.122	-0.122	0.000	0.000	0.000	0.000
118	1	138	LEU	0	0.001	0.014	41.206	-0.184	-0.184	0.000	0.000	0.000	0.000
119	1	139	LEU	0	-0.001	-0.048	40.403	0.163	0.163	0.000	0.000	0.000	0.000
120	1	140	TYR	0	0.007	0.022	35.211	0.014	0.014	0.000	0.000	0.000	0.000
121	1	141	GLU	-1	-0.903	-0.953	32.846	9.428	9.428	0.000	0.000	0.000	0.000
122	1	142	SER	0	-0.074	-0.015	34.818	0.133	0.133	0.000	0.000	0.000	0.000
123	1	143	MET	0	0.009	-0.009	32.470	0.156	0.156	0.000	0.000	0.000	0.000
124	1	144	MET	0	-0.005	0.007	36.705	-0.059	-0.059	0.000	0.000	0.000	0.000
125	1	145	ASP	-1	-0.851	-0.939	37.931	7.974	7.974	0.000	0.000	0.000	0.000
126	1	146	THR	0	-0.012	0.002	35.099	-0.011	-0.011	0.000	0.000	0.000	0.000
127	1	147	VAL	0	-0.013	-0.013	38.393	-0.039	-0.039	0.000	0.000	0.000	0.000
128	1	148	LEU	0	-0.051	-0.036	40.080	-0.143	-0.143	0.000	0.000	0.000	0.000
129	1	149	TYR	0	0.008	0.006	39.145	-0.089	-0.089	0.000	0.000	0.000	0.000
130	1	150	ALA	0	0.024	0.011	39.244	-0.071	-0.071	0.000	0.000	0.000	0.000
131	1	151	ARG	1	0.756	0.832	41.226	-6.649	-6.649	0.000	0.000	0.000	0.000
132	1	152	ASP	-1	-0.875	-0.934	44.655	6.438	6.438	0.000	0.000	0.000	0.000
133	1	153	HIS	0	-0.020	-0.001	42.760	-0.016	-0.016	0.000	0.000	0.000	0.000
134	1	154	TYR	0	-0.024	-0.017	38.815	-0.029	-0.029	0.000	0.000	0.000	0.000
135	1	155	LEU	0	-0.034	0.017	43.670	0.023	0.023	0.000	0.000	0.000	0.000
136	1	156	VAL	0	-0.050	-0.024	45.630	-0.139	-0.139	0.000	0.000	0.000	0.000
137	1	157	GLU	-1	-0.975	-0.989	48.722	5.618	5.618	0.000	0.000	0.000	0.000
138	1	158	GLY	0	-0.003	0.021	50.964	0.022	0.022	0.000	0.000	0.000	0.000
139	1	159	GLY	0	-0.027	-0.021	47.613	0.019	0.019	0.000	0.000	0.000	0.000
140	1	160	LEU	0	-0.016	-0.010	45.875	-0.025	-0.025	0.000	0.000	0.000	0.000
141	1	161	ILE	0	0.060	0.015	42.986	0.183	0.183	0.000	0.000	0.000	0.000
142	1	162	PHE	0	-0.076	-0.021	40.959	-0.111	-0.111	0.000	0.000	0.000	0.000
143	1	163	PRO	0	0.006	-0.015	40.231	0.228	0.228	0.000	0.000	0.000	0.000
144	1	164	ASP	-1	-0.790	-0.911	43.274	6.549	6.549	0.000	0.000	0.000	0.000
145	1	165	LYS	1	0.940	0.977	46.295	-6.262	-6.262	0.000	0.000	0.000	0.000
146	1	166	CYS	0	-0.064	0.008	45.097	0.118	0.118	0.000	0.000	0.000	0.000
147	1	167	SER	0	0.018	0.005	47.158	-0.174	-0.174	0.000	0.000	0.000	0.000
148	1	168	ILE	0	0.064	0.042	46.321	0.092	0.092	0.000	0.000	0.000	0.000
149	1	169	HIS	0	-0.031	-0.023	48.571	-0.253	-0.253	0.000	0.000	0.000	0.000
150	1	170	LEU	0	-0.012	-0.008	49.326	0.161	0.161	0.000	0.000	0.000	0.000
151	1	171	ALA	0	0.003	-0.016	51.534	-0.129	-0.129	0.000	0.000	0.000	0.000
152	1	172	GLY	0	0.009	0.016	52.271	0.114	0.114	0.000	0.000	0.000	0.000
153	1	173	LEU	0	-0.024	-0.006	47.458	-0.002	-0.002	0.000	0.000	0.000	0.000
154	1	174	GLU	-1	-0.870	-0.923	52.190	6.022	6.022	0.000	0.000	0.000	0.000
155	1	175	ASP	-1	-0.821	-0.941	47.119	6.984	6.984	0.000	0.000	0.000	0.000
156	1	176	SER	0	-0.044	-0.007	49.947	0.106	0.106	0.000	0.000	0.000	0.000
157	1	177	GLN	0	-0.007	-0.008	49.693	0.060	0.060	0.000	0.000	0.000	0.000
158	1	178	TYR	0	0.059	0.022	40.778	0.120	0.120	0.000	0.000	0.000	0.000
159	1	179	LYS	1	0.833	0.915	46.977	-6.066	-6.066	0.000	0.000	0.000	0.000
160	1	180	ASP	-1	-0.893	-0.948	48.738	6.055	6.055	0.000	0.000	0.000	0.000
161	1	181	GLU	-1	-0.964	-0.975	44.539	7.188	7.188	0.000	0.000	0.000	0.000
162	1	182	LYS	1	0.877	0.943	41.814	-7.401	-7.401	0.000	0.000	0.000	0.000
163	1	183	LEU	0	-0.056	-0.037	45.715	0.068	0.068	0.000	0.000	0.000	0.000
164	1	184	ASN	0	-0.037	-0.030	48.571	-0.124	-0.124	0.000	0.000	0.000	0.000
165	1	185	TYR	0	-0.025	0.011	42.042	0.039	0.039	0.000	0.000	0.000	0.000
166	1	186	TRP	0	-0.029	-0.031	40.935	0.032	0.032	0.000	0.000	0.000	0.000
167	1	187	GLN	0	-0.009	0.002	47.461	-0.032	-0.032	0.000	0.000	0.000	0.000
168	1	188	ASP	-1	-0.897	-0.958	49.264	6.425	6.425	0.000	0.000	0.000	0.000
169	1	189	VAL	0	-0.004	0.017	43.091	0.141	0.141	0.000	0.000	0.000	0.000
170	1	190	TYR	0	-0.060	-0.048	40.069	0.024	0.024	0.000	0.000	0.000	0.000
171	1	191	GLY	0	-0.024	0.002	46.208	-0.007	-0.007	0.000	0.000	0.000	0.000
172	1	192	PHE	0	-0.061	-0.024	45.835	-0.151	-0.151	0.000	0.000	0.000	0.000
173	1	193	ASP	-1	-0.831	-0.906	49.076	6.187	6.187	0.000	0.000	0.000	0.000
174	1	194	TYR	0	-0.023	-0.023	42.749	0.154	0.154	0.000	0.000	0.000	0.000
175	1	195	SER	0	0.061	0.025	48.043	0.064	0.064	0.000	0.000	0.000	0.000
176	1	196	PRO	0	-0.081	-0.051	48.499	-0.024	-0.024	0.000	0.000	0.000	0.000
177	1	197	PHE	0	0.007	-0.002	40.885	0.048	0.048	0.000	0.000	0.000	0.000
178	1	198	VAL	0	0.035	0.046	46.612	0.071	0.071	0.000	0.000	0.000	0.000
179	1	199	PRO	0	-0.034	-0.031	48.606	0.016	0.016	0.000	0.000	0.000	0.000
180	1	200	LEU	0	0.029	0.026	41.701	-0.004	-0.004	0.000	0.000	0.000	0.000
181	1	201	VAL	0	0.051	0.026	43.293	0.095	0.095	0.000	0.000	0.000	0.000
182	1	202	LEU	0	-0.044	-0.030	45.061	0.024	0.024	0.000	0.000	0.000	0.000
183	1	203	HIS	1	0.756	0.875	46.562	-6.553	-6.553	0.000	0.000	0.000	0.000
184	1	204	GLU	-1	-0.824	-0.912	40.329	7.652	7.652	0.000	0.000	0.000	0.000
185	1	205	PRO	0	-0.090	-0.038	41.897	-0.070	-0.070	0.000	0.000	0.000	0.000
186	1	206	ILE	0	0.006	0.008	39.940	0.221	0.221	0.000	0.000	0.000	0.000
187	1	207	VAL	0	-0.022	-0.008	36.766	-0.145	-0.145	0.000	0.000	0.000	0.000
188	1	208	ASP	-1	-0.914	-0.958	38.063	8.284	8.284	0.000	0.000	0.000	0.000
189	1	209	THR	0	-0.050	-0.026	39.347	-0.078	-0.078	0.000	0.000	0.000	0.000
190	1	210	VAL	0	0.033	0.014	41.405	-0.036	-0.036	0.000	0.000	0.000	0.000
191	1	211	GLU	-1	-0.909	-0.952	45.105	6.771	6.771	0.000	0.000	0.000	0.000
192	1	212	ARG	1	0.983	0.988	47.048	-6.367	-6.367	0.000	0.000	0.000	0.000
193	1	213	ASN	0	-0.068	-0.052	49.735	-0.169	-0.169	0.000	0.000	0.000	0.000
194	1	214	ASN	0	0.033	0.024	49.757	-0.097	-0.097	0.000	0.000	0.000	0.000
195	1	215	VAL	0	-0.020	0.006	50.219	-0.069	-0.069	0.000	0.000	0.000	0.000
196	1	216	ASN	0	-0.022	-0.027	52.714	-0.067	-0.067	0.000	0.000	0.000	0.000
197	1	217	THR	0	0.065	0.051	55.915	-0.099	-0.099	0.000	0.000	0.000	0.000
198	1	218	THR	0	-0.088	-0.047	56.500	0.063	0.063	0.000	0.000	0.000	0.000
199	1	219	SER	0	0.008	0.003	53.795	0.034	0.034	0.000	0.000	0.000	0.000
200	1	220	ASP	-1	-0.874	-0.928	54.765	5.372	5.372	0.000	0.000	0.000	0.000
201	1	221	LYS	1	0.911	0.962	53.259	-5.560	-5.560	0.000	0.000	0.000	0.000
202	1	222	LEU	0	0.007	0.012	50.698	-0.084	-0.084	0.000	0.000	0.000	0.000
203	1	223	ILE	0	-0.008	-0.004	50.185	-0.102	-0.102	0.000	0.000	0.000	0.000
204	1	224	GLU	-1	-0.945	-0.990	51.095	5.922	5.922	0.000	0.000	0.000	0.000
205	1	225	PHE	0	0.008	-0.005	47.373	-0.037	-0.037	0.000	0.000	0.000	0.000
206	1	226	ASP	-1	-0.850	-0.928	49.122	6.175	6.175	0.000	0.000	0.000	0.000
207	1	227	LEU	0	-0.009	-0.035	43.001	-0.056	-0.056	0.000	0.000	0.000	0.000
208	1	228	ASN	0	-0.035	-0.005	47.469	0.114	0.114	0.000	0.000	0.000	0.000
209	1	229	THR	0	-0.076	-0.039	49.721	-0.074	-0.074	0.000	0.000	0.000	0.000
210	1	230	VAL	0	-0.032	0.010	47.576	-0.047	-0.047	0.000	0.000	0.000	0.000
211	1	231	LYS	1	0.992	1.007	48.725	-6.050	-6.050	0.000	0.000	0.000	0.000
212	1	232	ILE	0	0.063	0.019	44.278	-0.020	-0.020	0.000	0.000	0.000	0.000
213	1	233	SER	0	-0.039	-0.023	47.449	0.038	0.038	0.000	0.000	0.000	0.000
214	1	234	ASP	-1	-0.869	-0.940	50.443	5.924	5.924	0.000	0.000	0.000	0.000
215	1	235	LEU	0	-0.041	-0.017	44.240	-0.008	-0.008	0.000	0.000	0.000	0.000
216	1	236	ALA	0	-0.008	0.018	47.899	0.071	0.071	0.000	0.000	0.000	0.000
217	1	237	PHE	0	-0.010	-0.001	47.904	-0.155	-0.155	0.000	0.000	0.000	0.000
218	1	238	LYS	1	0.915	0.935	52.274	-5.908	-5.908	0.000	0.000	0.000	0.000
219	1	239	SER	0	-0.046	-0.025	54.934	-0.114	-0.114	0.000	0.000	0.000	0.000
220	1	240	ASN	0	0.010	0.006	56.386	-0.015	-0.015	0.000	0.000	0.000	0.000
221	1	241	PHE	0	0.007	0.014	55.518	0.036	0.036	0.000	0.000	0.000	0.000
222	1	242	LYS	1	0.960	0.977	58.791	-4.925	-4.925	0.000	0.000	0.000	0.000
223	1	243	LEU	0	-0.047	-0.010	55.510	0.046	0.046	0.000	0.000	0.000	0.000
224	1	244	THR	0	-0.020	-0.016	59.891	-0.098	-0.098	0.000	0.000	0.000	0.000
225	1	245	ALA	0	0.032	0.015	60.549	0.098	0.098	0.000	0.000	0.000	0.000
226	1	246	LYS	1	0.865	0.910	55.881	-5.761	-5.761	0.000	0.000	0.000	0.000
227	1	247	ARG	1	0.840	0.920	55.153	-5.773	-5.773	0.000	0.000	0.000	0.000
228	1	248	GLN	0	-0.044	-0.010	61.838	0.078	0.078	0.000	0.000	0.000	0.000
229	1	249	ASP	-1	-0.823	-0.912	57.424	5.679	5.679	0.000	0.000	0.000	0.000
230	1	250	MET	0	0.019	0.036	56.789	-0.085	-0.085	0.000	0.000	0.000	0.000
231	1	251	ILE	0	-0.041	-0.012	55.546	0.099	0.099	0.000	0.000	0.000	0.000
232	1	252	ASN	0	-0.001	-0.020	52.110	-0.020	-0.020	0.000	0.000	0.000	0.000
233	1	253	GLY	0	0.060	0.017	51.410	0.077	0.077	0.000	0.000	0.000	0.000
234	1	254	ILE	0	-0.062	-0.019	49.815	-0.086	-0.086	0.000	0.000	0.000	0.000
235	1	255	VAL	0	0.015	0.003	46.299	0.162	0.162	0.000	0.000	0.000	0.000
236	1	256	THR	0	-0.042	-0.036	45.903	-0.104	-0.104	0.000	0.000	0.000	0.000
237	1	257	TRP	0	0.001	0.005	44.613	0.160	0.160	0.000	0.000	0.000	0.000
238	1	258	PHE	0	0.004	-0.008	39.641	-0.166	-0.166	0.000	0.000	0.000	0.000
239	1	259	ASP	-1	-0.818	-0.883	44.916	6.674	6.674	0.000	0.000	0.000	0.000
240	1	260	ILE	0	-0.006	-0.008	42.040	-0.024	-0.024	0.000	0.000	0.000	0.000
241	1	261	VAL	0	-0.024	-0.010	45.441	-0.067	-0.067	0.000	0.000	0.000	0.000
242	1	262	PHE	0	0.010	-0.014	40.567	0.090	0.090	0.000	0.000	0.000	0.000
243	1	263	PRO	0	0.036	0.022	45.478	-0.157	-0.157	0.000	0.000	0.000	0.000
244	1	264	ALA	0	0.006	0.002	48.071	0.086	0.086	0.000	0.000	0.000	0.000
245	1	265	PRO	0	-0.031	-0.012	49.686	-0.137	-0.137	0.000	0.000	0.000	0.000
246	1	266	LYS	1	0.979	0.984	52.760	-5.276	-5.276	0.000	0.000	0.000	0.000
247	1	267	GLY	0	-0.025	-0.009	56.534	-0.013	-0.013	0.000	0.000	0.000	0.000
248	1	268	LYS	1	0.935	0.981	51.983	-5.972	-5.972	0.000	0.000	0.000	0.000
249	1	269	ARG	1	0.985	0.984	52.533	-6.015	-6.015	0.000	0.000	0.000	0.000
250	1	270	PRO	0	0.037	0.013	50.166	0.091	0.091	0.000	0.000	0.000	0.000
251	1	271	VAL	0	-0.060	-0.003	43.811	-0.017	-0.017	0.000	0.000	0.000	0.000
252	1	272	GLU	-1	-0.941	-0.971	46.321	6.272	6.272	0.000	0.000	0.000	0.000
253	1	273	PHE	0	-0.012	-0.005	39.853	0.073	0.073	0.000	0.000	0.000	0.000
254	1	274	SER	0	0.015	0.007	45.170	-0.014	-0.014	0.000	0.000	0.000	0.000
255	1	275	THR	0	-0.030	-0.029	40.767	0.096	0.096	0.000	0.000	0.000	0.000
256	1	276	GLY	0	0.054	0.026	43.370	0.065	0.065	0.000	0.000	0.000	0.000
257	1	277	PRO	0	0.050	0.014	45.826	0.042	0.042	0.000	0.000	0.000	0.000
258	1	278	HIS	0	-0.086	-0.040	46.828	-0.020	-0.020	0.000	0.000	0.000	0.000
259	1	279	ALA	0	-0.013	0.010	45.115	-0.100	-0.100	0.000	0.000	0.000	0.000
260	1	280	PRO	0	-0.047	-0.042	42.047	0.062	0.062	0.000	0.000	0.000	0.000
261	1	281	TYR	0	0.019	0.016	33.788	0.008	0.008	0.000	0.000	0.000	0.000
262	1	282	THR	0	0.043	0.035	37.614	0.045	0.045	0.000	0.000	0.000	0.000
263	1	283	HIS	1	0.899	0.928	33.080	-9.293	-9.293	0.000	0.000	0.000	0.000
264	1	284	TRP	0	-0.080	-0.043	35.090	0.069	0.069	0.000	0.000	0.000	0.000
265	1	285	LYS	1	0.874	0.957	34.072	-9.170	-9.170	0.000	0.000	0.000	0.000
266	1	286	GLN	0	0.034	0.001	39.481	-0.191	-0.191	0.000	0.000	0.000	0.000
267	1	287	THR	0	-0.002	0.004	41.616	0.186	0.186	0.000	0.000	0.000	0.000
268	1	288	ILE	0	0.008	0.011	43.085	-0.221	-0.221	0.000	0.000	0.000	0.000
269	1	289	PHE	0	0.003	-0.005	45.096	0.109	0.109	0.000	0.000	0.000	0.000
270	1	290	TYR	0	-0.018	-0.011	45.962	-0.110	-0.110	0.000	0.000	0.000	0.000
271	1	291	PHE	0	0.025	0.020	49.668	-0.012	-0.012	0.000	0.000	0.000	0.000
272	1	292	PRO	0	-0.027	-0.020	53.155	0.058	0.058	0.000	0.000	0.000	0.000
273	1	293	ASP	-1	-0.861	-0.902	54.737	5.370	5.370	0.000	0.000	0.000	0.000
274	1	294	ASP	-1	-0.814	-0.891	54.551	5.992	5.992	0.000	0.000	0.000	0.000
275	1	295	LEU	0	-0.057	-0.039	57.195	-0.116	-0.116	0.000	0.000	0.000	0.000
276	1	296	ASP	-1	-0.889	-0.958	59.953	5.122	5.122	0.000	0.000	0.000	0.000
277	1	297	ALA	0	-0.045	-0.017	61.330	-0.106	-0.106	0.000	0.000	0.000	0.000
278	1	298	GLU	-1	-0.847	-0.929	63.037	4.819	4.819	0.000	0.000	0.000	0.000
279	1	299	THR	0	-0.070	-0.049	64.672	0.042	0.042	0.000	0.000	0.000	0.000
280	1	300	GLY	0	-0.039	-0.017	65.039	-0.087	-0.087	0.000	0.000	0.000	0.000
281	1	301	ASP	-1	-0.782	-0.874	64.510	4.818	4.818	0.000	0.000	0.000	0.000
282	1	302	THR	0	-0.039	-0.027	63.351	0.068	0.068	0.000	0.000	0.000	0.000
283	1	303	ILE	0	0.062	0.035	57.866	-0.012	-0.012	0.000	0.000	0.000	0.000
284	1	304	GLU	-1	-0.949	-0.964	60.760	4.890	4.890	0.000	0.000	0.000	0.000
285	1	305	GLY	0	-0.023	-0.033	59.019	-0.004	-0.004	0.000	0.000	0.000	0.000
286	1	306	GLU	-1	-0.935	-0.950	57.043	5.367	5.367	0.000	0.000	0.000	0.000
287	1	307	LEU	0	0.034	0.021	49.633	0.074	0.074	0.000	0.000	0.000	0.000
288	1	308	VAL	0	-0.073	-0.030	52.513	-0.049	-0.049	0.000	0.000	0.000	0.000
289	1	309	CYS	0	-0.017	-0.005	46.308	0.138	0.138	0.000	0.000	0.000	0.000
290	1	310	SER	0	-0.015	-0.019	47.789	-0.143	-0.143	0.000	0.000	0.000	0.000
291	1	311	PRO	0	0.072	0.044	43.088	0.044	0.044	0.000	0.000	0.000	0.000
292	1	312	ASN	0	-0.044	-0.016	43.321	-0.119	-0.119	0.000	0.000	0.000	0.000
293	1	313	GLU	-1	-0.929	-0.978	44.407	6.564	6.564	0.000	0.000	0.000	0.000
294	1	314	LYS	1	0.889	0.938	42.955	-6.808	-6.808	0.000	0.000	0.000	0.000
295	1	315	ASN	0	0.056	0.026	36.543	0.188	0.188	0.000	0.000	0.000	0.000
296	1	316	ASN	0	-0.028	-0.017	40.851	-0.057	-0.057	0.000	0.000	0.000	0.000
297	1	317	ARG	1	0.863	0.958	32.305	-9.097	-9.097	0.000	0.000	0.000	0.000
298	1	318	ASP	-1	-0.864	-0.921	37.505	8.381	8.381	0.000	0.000	0.000	0.000
299	1	319	LEU	0	-0.009	-0.018	39.934	-0.229	-0.229	0.000	0.000	0.000	0.000
300	1	320	ASN	0	-0.012	-0.006	42.996	0.070	0.070	0.000	0.000	0.000	0.000
301	1	321	ILE	0	0.039	0.019	44.867	-0.102	-0.102	0.000	0.000	0.000	0.000
302	1	322	LYS	1	0.904	0.955	48.219	-5.624	-5.624	0.000	0.000	0.000	0.000
303	1	323	ILE	0	-0.010	-0.003	49.562	-0.045	-0.045	0.000	0.000	0.000	0.000
304	1	324	SER	0	0.010	0.001	53.751	0.015	0.015	0.000	0.000	0.000	0.000
305	1	325	TYR	0	-0.054	-0.054	56.010	0.033	0.033	0.000	0.000	0.000	0.000
306	1	326	LYS	1	0.940	0.956	59.446	-4.838	-4.838	0.000	0.000	0.000	0.000
307	1	327	PHE	0	0.009	0.006	61.414	0.000	0.000	0.000	0.000	0.000	0.000
308	1	328	GLU	-1	-0.929	-0.966	63.310	4.633	4.633	0.000	0.000	0.000	0.000
309	1	329	SER	0	0.006	-0.003	66.659	-0.001	-0.001	0.000	0.000	0.000	0.000
310	1	330	ASN	0	-0.034	-0.030	68.760	-0.079	-0.079	0.000	0.000	0.000	0.000
311	1	331	GLY	0	-0.007	-0.004	71.045	-0.068	-0.068	0.000	0.000	0.000	0.000
312	1	332	ILE	0	-0.004	0.004	72.312	0.017	0.017	0.000	0.000	0.000	0.000
313	1	333	ASP	-1	-0.854	-0.932	70.413	4.538	4.538	0.000	0.000	0.000	0.000
314	1	334	GLY	0	-0.026	-0.017	70.689	0.023	0.023	0.000	0.000	0.000	0.000
315	1	335	ASN	0	-0.015	-0.016	69.948	0.087	0.087	0.000	0.000	0.000	0.000
316	1	336	SER	0	0.002	-0.006	69.990	0.024	0.024	0.000	0.000	0.000	0.000
317	1	337	ARG	1	0.824	0.910	66.133	-4.730	-4.730	0.000	0.000	0.000	0.000
318	1	338	SER	0	-0.027	0.009	65.341	0.083	0.083	0.000	0.000	0.000	0.000
319	1	339	ARG	1	0.876	0.941	61.647	-5.088	-5.088	0.000	0.000	0.000	0.000
320	1	340	LYS	1	0.972	0.976	62.277	-4.797	-4.797	0.000	0.000	0.000	0.000
321	1	341	ASN	0	-0.060	-0.004	58.302	0.012	0.012	0.000	0.000	0.000	0.000
322	1	342	GLU	-1	-0.935	-0.972	57.001	5.378	5.378	0.000	0.000	0.000	0.000
323	1	343	GLY	0	0.015	0.014	53.191	0.028	0.028	0.000	0.000	0.000	0.000
324	1	344	SER	0	-0.038	-0.019	50.186	-0.026	-0.026	0.000	0.000	0.000	0.000
325	1	345	TYR	0	-0.044	-0.038	46.038	-0.013	-0.013	0.000	0.000	0.000	0.000
326	1	346	LEU	0	-0.037	-0.022	41.861	-0.088	-0.088	0.000	0.000	0.000	0.000
327	1	347	MET	0	0.013	0.023	40.139	0.128	0.128	0.000	0.000	0.000	0.000
328	1	348	HIS	0	-0.015	0.014	35.187	0.103	0.103	0.000	0.000	0.000	0.000

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