FMO DATABASE

FMODB ID: QVJ4Y

Calculation Name: 3HGU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGU

Chain ID: B

ChEMBL ID:

UniProt ID: Q8GPH0

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5570071.504911
FMO2-HF: Nuclear repulsion	5433410.690872
FMO2-HF: Total energy	-136660.81404
FMO2-MP2: Total energy	-137062.657199

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3: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.
88.486	91.596	0.183	-1.214	-2.08	0.007

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.972 / q_NPA : -1.000

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	B	5	SER	0	0.053	0.020	2.918	-8.618	-5.714	0.184	-1.189	-1.899	0.007
4	B	6	LEU	0	-0.012	-0.011	4.348	-6.243	-6.037	-0.001	-0.025	-0.181	0.000
5	B	7	GLU	-1	-0.930	-0.961	5.611	29.728	29.728	0.000	0.000	0.000	0.000
6	B	8	ILE	0	0.006	-0.001	6.584	-4.068	-4.068	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.881	-0.953	8.581	25.582	25.582	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.055	-0.022	10.074	-2.629	-2.629	0.000	0.000	0.000	0.000
9	B	11	VAL	0	0.000	0.004	11.738	-2.063	-2.063	0.000	0.000	0.000	0.000
10	B	12	MET	0	-0.021	-0.002	13.084	-2.120	-2.120	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.969	0.989	14.463	-17.303	-17.303	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.015	-0.003	16.016	-1.102	-1.102	0.000	0.000	0.000	0.000
13	B	15	ALA	0	0.005	0.005	17.796	-0.946	-0.946	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.055	-0.018	18.853	-0.281	-0.281	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.068	-0.044	20.017	-0.665	-0.665	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.025	-0.012	22.531	-0.286	-0.286	0.000	0.000	0.000	0.000
17	B	19	ASP	-1	-0.908	-0.938	20.388	13.464	13.464	0.000	0.000	0.000	0.000
18	B	20	THR	0	0.016	-0.016	21.120	0.602	0.602	0.000	0.000	0.000	0.000
19	B	21	ASN	0	0.006	-0.005	22.238	0.296	0.296	0.000	0.000	0.000	0.000
20	B	22	ASN	0	0.000	-0.007	18.362	-0.084	-0.084	0.000	0.000	0.000	0.000
21	B	23	PHE	0	0.007	0.016	17.592	1.044	1.044	0.000	0.000	0.000	0.000
22	B	24	VAL	0	0.023	0.007	17.903	0.777	0.777	0.000	0.000	0.000	0.000
23	B	25	GLN	0	-0.008	-0.004	19.344	0.097	0.097	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.032	-0.023	13.885	0.510	0.510	0.000	0.000	0.000	0.000
25	B	27	LEU	0	0.022	0.028	14.002	1.609	1.609	0.000	0.000	0.000	0.000
26	B	28	MET	0	0.010	0.026	15.978	0.193	0.193	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.918	0.953	13.599	-19.463	-19.463	0.000	0.000	0.000	0.000
28	B	30	TRP	0	-0.001	0.044	7.303	0.782	0.782	0.000	0.000	0.000	0.000
29	B	31	HIS	0	-0.001	-0.009	12.262	1.167	1.167	0.000	0.000	0.000	0.000
30	B	32	PHE	0	-0.031	-0.017	14.821	-0.512	-0.512	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.072	-0.060	10.805	-0.457	-0.457	0.000	0.000	0.000	0.000
32	B	34	LYS	1	0.934	0.955	12.424	-17.860	-17.860	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.935	-0.968	7.012	27.267	27.267	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.019	-0.008	6.589	3.054	3.054	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.032	0.034	8.682	-0.706	-0.706	0.000	0.000	0.000	0.000
36	B	38	SER	0	0.010	0.021	11.728	1.123	1.123	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.022	-0.002	13.784	-0.991	-0.991	0.000	0.000	0.000	0.000
38	B	40	PHE	0	-0.014	-0.012	16.537	-0.962	-0.962	0.000	0.000	0.000	0.000
39	B	41	TRP	0	-0.009	-0.021	17.386	-1.161	-1.161	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.050	-0.011	13.241	-0.818	-0.818	0.000	0.000	0.000	0.000
41	B	43	GLY	0	-0.040	-0.017	17.905	-0.617	-0.617	0.000	0.000	0.000	0.000
42	B	44	MET	0	-0.029	-0.004	21.048	-0.982	-0.982	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.865	0.922	18.308	-15.974	-15.974	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.922	-0.965	22.573	12.966	12.966	0.000	0.000	0.000	0.000
45	B	47	GLN	0	-0.063	-0.021	25.291	-0.304	-0.304	0.000	0.000	0.000	0.000
46	B	48	LEU	0	-0.033	0.000	23.611	-0.346	-0.346	0.000	0.000	0.000	0.000
47	B	49	ASN	0	-0.038	-0.015	27.692	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	50	PHE	0	-0.002	-0.019	25.278	-0.204	-0.204	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.807	-0.887	22.681	14.330	14.330	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.024	0.010	20.637	-0.092	-0.092	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.060	-0.026	16.739	0.264	0.264	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.833	0.918	20.906	-14.332	-14.332	0.000	0.000	0.000	0.000
53	B	55	ASP	-1	-0.845	-0.931	24.196	11.108	11.108	0.000	0.000	0.000	0.000
54	B	56	VAL	0	0.006	0.003	23.404	-0.324	-0.324	0.000	0.000	0.000	0.000
55	B	57	LYS	1	0.843	0.913	23.546	-12.213	-12.213	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.012	-0.008	24.487	0.143	0.143	0.000	0.000	0.000	0.000
57	B	59	ILE	0	0.063	0.015	24.123	0.102	0.102	0.000	0.000	0.000	0.000
58	B	60	ASN	0	-0.002	-0.007	26.764	-0.045	-0.045	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.740	-0.855	27.113	10.882	10.882	0.000	0.000	0.000	0.000
60	B	62	LEU	0	-0.021	-0.017	23.441	0.025	0.025	0.000	0.000	0.000	0.000
61	B	63	ARG	1	0.836	0.908	27.407	-9.109	-9.109	0.000	0.000	0.000	0.000
62	B	64	GLN	0	-0.077	-0.015	28.778	-0.465	-0.465	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.024	-0.004	22.529	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	66	SER	0	0.005	0.000	28.272	-0.480	-0.480	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.754	-0.840	28.234	10.947	10.947	0.000	0.000	0.000	0.000
66	B	68	ILE	0	0.018	0.005	24.405	-0.306	-0.306	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.001	-0.049	28.001	0.187	0.187	0.000	0.000	0.000	0.000
68	B	70	HIS	0	-0.085	-0.054	29.482	-0.047	-0.047	0.000	0.000	0.000	0.000
69	B	71	CYS	0	0.003	0.013	26.496	-0.155	-0.155	0.000	0.000	0.000	0.000
70	B	72	LEU	0	0.011	0.002	24.312	0.004	0.004	0.000	0.000	0.000	0.000
71	B	73	ARG	1	0.844	0.930	27.333	-9.627	-9.627	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.008	-0.018	28.955	0.028	0.028	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.822	-0.889	22.395	13.811	13.811	0.000	0.000	0.000	0.000
74	B	76	PRO	0	-0.025	-0.012	22.017	0.045	0.045	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.060	0.021	21.476	0.577	0.577	0.000	0.000	0.000	0.000
76	B	78	ALA	0	-0.007	-0.008	17.831	0.703	0.703	0.000	0.000	0.000	0.000
77	B	79	ASN	0	-0.013	-0.014	16.699	1.957	1.957	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.054	-0.017	17.536	0.270	0.270	0.000	0.000	0.000	0.000
79	B	81	VAL	0	-0.022	-0.009	12.228	0.231	0.231	0.000	0.000	0.000	0.000
80	B	82	PRO	0	-0.008	-0.009	11.125	0.227	0.227	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.043	-0.029	8.145	-1.083	-1.083	0.000	0.000	0.000	0.000
82	B	84	GLY	0	-0.001	0.009	5.887	4.525	4.525	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.086	-0.039	6.125	3.904	3.904	0.000	0.000	0.000	0.000
84	B	86	PRO	0	0.061	0.043	5.299	2.648	2.648	0.000	0.000	0.000	0.000
85	B	87	ALA	0	0.004	-0.017	5.819	-5.501	-5.501	0.000	0.000	0.000	0.000
86	B	88	ASP	-1	-0.993	-0.998	7.547	29.525	29.525	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.025	0.008	9.963	-3.362	-3.362	0.000	0.000	0.000	0.000
88	B	90	HIS	0	0.014	0.004	11.477	-1.383	-1.383	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.048	-0.013	14.622	-0.603	-0.603	0.000	0.000	0.000	0.000
90	B	92	GLN	0	-0.007	-0.002	17.175	-1.542	-1.542	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.005	0.001	20.818	0.159	0.159	0.000	0.000	0.000	0.000
92	B	94	TYR	0	-0.048	-0.036	21.982	-0.782	-0.782	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.846	-0.933	26.162	10.735	10.735	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.031	-0.013	29.240	-0.264	-0.264	0.000	0.000	0.000	0.000
95	B	97	GLY	0	-0.015	-0.018	31.926	0.010	0.010	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.036	0.024	35.115	-0.101	-0.101	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.063	-0.029	36.811	0.208	0.208	0.000	0.000	0.000	0.000
98	B	100	THR	0	0.059	0.031	39.392	-0.120	-0.120	0.000	0.000	0.000	0.000
99	B	101	GLY	0	0.025	-0.008	37.245	0.142	0.142	0.000	0.000	0.000	0.000
100	B	102	ALA	0	-0.051	-0.031	35.941	-0.161	-0.161	0.000	0.000	0.000	0.000
101	B	103	PRO	0	-0.017	0.034	32.063	-0.082	-0.082	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.891	0.938	28.833	-9.993	-9.993	0.000	0.000	0.000	0.000
103	B	105	TYR	0	0.006	0.008	25.816	-0.167	-0.167	0.000	0.000	0.000	0.000
104	B	106	VAL	0	0.011	0.005	23.022	0.183	0.183	0.000	0.000	0.000	0.000
105	B	107	VAL	0	0.010	0.000	17.666	-0.251	-0.251	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.046	-0.017	18.858	0.053	0.053	0.000	0.000	0.000	0.000
107	B	109	TYR	0	0.086	0.026	13.618	-0.241	-0.241	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.787	-0.894	16.361	15.715	15.715	0.000	0.000	0.000	0.000
109	B	111	ALA	0	0.037	0.030	13.133	-0.539	-0.539	0.000	0.000	0.000	0.000
110	B	112	TRP	0	-0.060	-0.035	15.228	-0.439	-0.439	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.003	-0.007	17.434	-0.929	-0.929	0.000	0.000	0.000	0.000
112	B	114	GLU	-1	-0.899	-0.959	16.847	16.347	16.347	0.000	0.000	0.000	0.000
113	B	115	ALA	0	-0.014	0.004	17.521	-0.654	-0.654	0.000	0.000	0.000	0.000
114	B	116	LEU	0	-0.023	0.000	19.509	-0.786	-0.786	0.000	0.000	0.000	0.000
115	B	117	ILE	0	-0.011	-0.002	22.737	-0.791	-0.791	0.000	0.000	0.000	0.000
116	B	118	SER	0	-0.004	-0.007	20.893	-0.744	-0.744	0.000	0.000	0.000	0.000
117	B	119	TRP	0	0.022	0.050	23.585	-0.415	-0.415	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.947	0.995	25.243	-10.631	-10.631	0.000	0.000	0.000	0.000
119	B	121	MET	0	-0.039	-0.026	27.285	-0.590	-0.590	0.000	0.000	0.000	0.000
120	B	122	SER	0	0.008	-0.023	27.183	-0.318	-0.318	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.023	0.002	28.816	-0.177	-0.177	0.000	0.000	0.000	0.000
122	B	124	TYR	0	-0.098	-0.094	30.785	-0.185	-0.185	0.000	0.000	0.000	0.000
123	B	125	GLN	0	0.001	0.015	28.699	0.105	0.105	0.000	0.000	0.000	0.000
124	B	126	HIS	0	-0.040	-0.021	31.036	-0.499	-0.499	0.000	0.000	0.000	0.000
125	B	127	ARG	1	0.890	0.944	34.482	-8.771	-8.771	0.000	0.000	0.000	0.000
126	B	128	PRO	0	0.007	0.006	37.220	0.080	0.080	0.000	0.000	0.000	0.000
127	B	129	GLY	0	-0.039	-0.019	39.359	-0.038	-0.038	0.000	0.000	0.000	0.000
128	B	130	ARG	1	0.943	0.993	33.120	-9.120	-9.120	0.000	0.000	0.000	0.000
129	B	131	PRO	0	0.060	0.048	37.888	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	132	SER	0	0.011	0.017	35.363	0.265	0.265	0.000	0.000	0.000	0.000
131	B	133	GLY	0	0.041	0.014	35.708	-0.305	-0.305	0.000	0.000	0.000	0.000
132	B	134	ASN	0	-0.022	-0.005	35.423	0.478	0.478	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.012	0.006	33.772	-0.116	-0.116	0.000	0.000	0.000	0.000
134	B	136	LEU	0	0.006	0.021	36.023	0.096	0.096	0.000	0.000	0.000	0.000
135	B	137	ALA	0	0.008	-0.011	34.165	-0.070	-0.070	0.000	0.000	0.000	0.000
136	B	138	ALA	0	-0.020	-0.004	36.145	0.069	0.069	0.000	0.000	0.000	0.000
137	B	139	ILE	0	-0.059	-0.038	32.648	-0.090	-0.090	0.000	0.000	0.000	0.000
138	B	140	PRO	0	0.000	-0.012	34.057	0.058	0.058	0.000	0.000	0.000	0.000
139	B	141	THR	0	0.089	0.040	31.314	0.274	0.274	0.000	0.000	0.000	0.000
140	B	142	GLY	0	0.010	0.011	31.543	0.004	0.004	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.050	0.019	28.945	0.304	0.304	0.000	0.000	0.000	0.000
142	B	144	HIS	0	-0.061	-0.030	28.793	0.173	0.173	0.000	0.000	0.000	0.000
143	B	145	ILE	0	0.088	0.049	23.007	-0.078	-0.078	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.002	0.000	27.103	0.133	0.133	0.000	0.000	0.000	0.000
145	B	147	GLY	0	0.034	0.017	29.718	-0.100	-0.100	0.000	0.000	0.000	0.000
146	B	148	ALA	0	0.028	0.020	24.158	-0.109	-0.109	0.000	0.000	0.000	0.000
147	B	149	ILE	0	0.020	0.011	24.907	0.082	0.082	0.000	0.000	0.000	0.000
148	B	150	ASN	0	-0.061	-0.055	26.379	-0.238	-0.238	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.962	0.994	26.057	-11.888	-11.888	0.000	0.000	0.000	0.000
150	B	152	GLU	-1	-0.758	-0.866	22.474	13.366	13.366	0.000	0.000	0.000	0.000
151	B	153	ARG	1	0.928	0.953	25.489	-9.499	-9.499	0.000	0.000	0.000	0.000
152	B	154	ALA	0	-0.031	-0.020	28.288	-0.181	-0.181	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.014	0.016	23.668	-0.297	-0.297	0.000	0.000	0.000	0.000
154	B	156	ARG	1	0.754	0.850	21.864	-13.171	-13.171	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.064	-0.017	28.204	-0.166	-0.166	0.000	0.000	0.000	0.000
156	B	158	GLY	0	0.023	0.015	30.991	-0.351	-0.351	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.004	0.003	32.334	-0.331	-0.331	0.000	0.000	0.000	0.000
158	B	160	MET	0	-0.035	-0.013	31.949	0.340	0.340	0.000	0.000	0.000	0.000
159	B	161	PHE	0	0.010	-0.004	30.947	-0.146	-0.146	0.000	0.000	0.000	0.000
160	B	162	PHE	0	0.009	0.005	33.030	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.002	-0.011	34.415	0.158	0.158	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.026	-0.007	36.499	-0.208	-0.208	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.907	-0.937	37.868	8.336	8.336	0.000	0.000	0.000	0.000
164	B	166	ILE	0	-0.015	-0.021	37.673	-0.236	-0.236	0.000	0.000	0.000	0.000
165	B	167	ASP	-1	-0.847	-0.916	38.257	8.353	8.353	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.011	-0.005	36.242	-0.196	-0.196	0.000	0.000	0.000	0.000
167	B	169	ARG	1	0.868	0.914	32.861	-9.579	-9.579	0.000	0.000	0.000	0.000
168	B	170	TRP	0	0.019	0.025	40.180	-0.127	-0.127	0.000	0.000	0.000	0.000
169	B	171	VAL	0	0.016	0.015	42.956	-0.190	-0.190	0.000	0.000	0.000	0.000
170	B	172	LYS	1	0.931	0.956	38.738	-8.370	-8.370	0.000	0.000	0.000	0.000
171	B	173	ARG	1	0.961	0.973	42.688	-7.428	-7.428	0.000	0.000	0.000	0.000
172	B	174	SER	0	0.042	0.028	45.581	-0.178	-0.178	0.000	0.000	0.000	0.000
173	B	175	LEU	0	-0.029	-0.025	46.078	-0.144	-0.144	0.000	0.000	0.000	0.000
174	B	176	SER	0	-0.093	-0.039	46.987	-0.155	-0.155	0.000	0.000	0.000	0.000
175	B	177	GLU	-1	-0.935	-0.956	48.881	6.475	6.475	0.000	0.000	0.000	0.000
176	B	178	GLY	0	-0.024	-0.011	51.682	-0.139	-0.139	0.000	0.000	0.000	0.000
177	B	179	ASP	-1	-0.813	-0.882	52.204	5.952	5.952	0.000	0.000	0.000	0.000
178	B	180	THR	0	0.029	-0.020	52.644	0.065	0.065	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.029	-0.008	54.287	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	182	THR	0	-0.016	-0.021	49.824	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	183	VAL	0	0.021	0.016	48.873	0.100	0.100	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.944	0.987	50.084	-5.545	-5.545	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.973	0.965	52.065	-6.055	-6.055	0.000	0.000	0.000	0.000
184	B	186	TYR	0	0.023	0.020	42.979	0.095	0.095	0.000	0.000	0.000	0.000
185	B	187	THR	0	0.023	0.005	47.353	0.157	0.157	0.000	0.000	0.000	0.000
186	B	188	HIS	0	-0.028	-0.028	48.174	0.075	0.075	0.000	0.000	0.000	0.000
187	B	189	HIS	0	0.037	0.038	44.531	-0.125	-0.125	0.000	0.000	0.000	0.000
188	B	190	LEU	0	-0.037	-0.017	42.771	0.105	0.105	0.000	0.000	0.000	0.000
189	B	191	VAL	0	-0.015	-0.003	45.416	0.083	0.083	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.860	-0.925	47.793	6.251	6.251	0.000	0.000	0.000	0.000
191	B	193	GLN	0	-0.032	-0.021	42.708	0.137	0.137	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.017	-0.017	42.475	0.092	0.092	0.000	0.000	0.000	0.000
193	B	195	GLN	0	0.003	-0.002	44.612	0.047	0.047	0.000	0.000	0.000	0.000
194	B	196	ASN	0	-0.014	-0.012	46.446	-0.122	-0.122	0.000	0.000	0.000	0.000
195	B	197	THR	0	-0.005	-0.008	40.728	-0.053	-0.053	0.000	0.000	0.000	0.000
196	B	198	LEU	0	-0.031	-0.019	43.447	0.039	0.039	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.026	0.005	45.511	-0.023	-0.023	0.000	0.000	0.000	0.000
198	B	200	ASN	0	-0.031	-0.013	46.394	-0.139	-0.139	0.000	0.000	0.000	0.000
199	B	201	GLN	0	-0.075	-0.032	41.895	0.177	0.177	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.769	-0.836	42.579	7.225	7.225	0.000	0.000	0.000	0.000
201	B	203	ILE	0	-0.013	0.001	39.551	0.263	0.263	0.000	0.000	0.000	0.000
202	B	204	ARG	1	0.800	0.879	38.607	-7.651	-7.651	0.000	0.000	0.000	0.000
203	B	205	PHE	0	-0.037	-0.020	36.048	-0.055	-0.055	0.000	0.000	0.000	0.000
204	B	206	LEU	0	0.031	0.020	38.434	0.073	0.073	0.000	0.000	0.000	0.000
205	B	207	VAL	0	-0.049	-0.017	34.533	0.033	0.033	0.000	0.000	0.000	0.000
206	B	208	THR	0	0.051	0.018	37.944	-0.036	-0.036	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.015	0.004	40.047	0.078	0.078	0.000	0.000	0.000	0.000
208	B	210	PRO	0	0.086	0.036	42.444	-0.121	-0.121	0.000	0.000	0.000	0.000
209	B	211	PRO	0	0.001	0.000	45.057	-0.151	-0.151	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.006	0.016	43.914	-0.138	-0.138	0.000	0.000	0.000	0.000
211	B	213	LEU	0	0.029	0.013	45.304	-0.108	-0.108	0.000	0.000	0.000	0.000
212	B	214	ARG	1	0.913	0.944	47.179	-6.550	-6.550	0.000	0.000	0.000	0.000
213	B	215	GLU	-1	-0.895	-0.960	50.204	5.872	5.872	0.000	0.000	0.000	0.000
214	B	216	LEU	0	0.009	-0.002	45.775	-0.100	-0.100	0.000	0.000	0.000	0.000
215	B	217	LEU	0	-0.013	-0.006	49.615	-0.096	-0.096	0.000	0.000	0.000	0.000
216	B	218	LYS	1	0.820	0.929	52.462	-5.955	-5.955	0.000	0.000	0.000	0.000
217	B	219	ARG	1	0.828	0.909	52.195	-6.248	-6.248	0.000	0.000	0.000	0.000
218	B	220	PRO	0	0.029	0.010	54.472	0.083	0.083	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.849	-0.930	53.455	5.934	5.934	0.000	0.000	0.000	0.000
220	B	222	VAL	0	0.063	0.027	49.213	0.086	0.086	0.000	0.000	0.000	0.000
221	B	223	VAL	0	-0.018	0.001	50.656	0.118	0.118	0.000	0.000	0.000	0.000
222	B	224	LEU	0	-0.040	-0.020	51.877	0.049	0.049	0.000	0.000	0.000	0.000
223	B	225	GLN	0	0.025	0.017	47.913	-0.030	-0.030	0.000	0.000	0.000	0.000
224	B	226	MET	0	-0.031	-0.027	46.798	0.161	0.161	0.000	0.000	0.000	0.000
225	B	227	LYS	1	0.941	0.971	47.667	-5.689	-5.689	0.000	0.000	0.000	0.000
226	B	228	GLN	0	-0.034	0.012	49.486	-0.080	-0.080	0.000	0.000	0.000	0.000
227	B	229	SER	0	-0.053	-0.033	44.440	0.024	0.024	0.000	0.000	0.000	0.000
228	B	230	LEU	0	-0.040	-0.014	42.000	0.214	0.214	0.000	0.000	0.000	0.000
229	B	231	ALA	0	0.031	0.018	40.298	-0.083	-0.083	0.000	0.000	0.000	0.000
230	B	232	GLN	0	-0.026	-0.027	36.447	0.215	0.215	0.000	0.000	0.000	0.000
231	B	233	ILE	0	0.053	0.037	40.402	0.079	0.079	0.000	0.000	0.000	0.000
232	B	234	THR	0	-0.117	-0.048	35.287	0.176	0.176	0.000	0.000	0.000	0.000
233	B	235	LEU	0	0.006	-0.004	38.613	0.002	0.002	0.000	0.000	0.000	0.000
234	B	236	GLY	0	0.014	0.005	37.618	0.152	0.152	0.000	0.000	0.000	0.000
235	B	237	GLY	0	-0.031	-0.028	37.675	-0.215	-0.215	0.000	0.000	0.000	0.000
236	B	238	THR	0	-0.001	-0.004	39.031	0.008	0.008	0.000	0.000	0.000	0.000
237	B	239	GLU	-1	-0.906	-0.951	41.306	7.014	7.014	0.000	0.000	0.000	0.000
238	B	240	LEU	0	-0.042	-0.021	41.269	-0.119	-0.119	0.000	0.000	0.000	0.000
239	B	241	ASN	0	0.029	0.025	45.181	-0.082	-0.082	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.026	0.008	46.122	0.004	0.004	0.000	0.000	0.000	0.000
241	B	243	ASP	-1	-0.856	-0.926	48.420	6.014	6.014	0.000	0.000	0.000	0.000
242	B	244	GLU	-1	-0.895	-0.953	50.245	6.335	6.335	0.000	0.000	0.000	0.000
243	B	245	ILE	0	-0.025	-0.021	44.380	0.003	0.003	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.865	0.922	48.470	-6.279	-6.279	0.000	0.000	0.000	0.000
245	B	247	PHE	0	0.009	0.017	50.282	-0.063	-0.063	0.000	0.000	0.000	0.000
246	B	248	ILE	0	-0.040	-0.028	48.786	-0.039	-0.039	0.000	0.000	0.000	0.000
247	B	249	ALA	0	-0.018	-0.009	47.654	-0.026	-0.026	0.000	0.000	0.000	0.000
248	B	250	SER	0	-0.029	-0.012	49.462	0.033	0.033	0.000	0.000	0.000	0.000
249	B	251	GLU	-1	-0.895	-0.942	52.758	5.554	5.554	0.000	0.000	0.000	0.000
250	B	252	ILE	0	-0.114	-0.050	52.270	-0.068	-0.068	0.000	0.000	0.000	0.000
251	B	253	LEU	0	-0.077	-0.065	47.379	0.005	0.005	0.000	0.000	0.000	0.000
252	B	254	PRO	0	0.043	0.031	49.008	0.129	0.129	0.000	0.000	0.000	0.000
253	B	255	ASP	-1	-0.934	-0.954	48.154	6.311	6.311	0.000	0.000	0.000	0.000
254	B	256	CYS	0	-0.085	-0.021	44.318	0.229	0.229	0.000	0.000	0.000	0.000
255	B	257	GLU	-1	-0.884	-0.948	40.020	7.790	7.790	0.000	0.000	0.000	0.000
256	B	258	PHE	0	0.040	0.008	42.022	0.138	0.138	0.000	0.000	0.000	0.000
257	B	259	SER	0	-0.035	-0.015	37.563	0.121	0.121	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.040	0.018	38.613	-0.070	-0.070	0.000	0.000	0.000	0.000
259	B	261	SER	0	-0.040	-0.036	33.440	0.340	0.340	0.000	0.000	0.000	0.000
260	B	262	TYR	0	-0.060	-0.064	33.984	-0.138	-0.138	0.000	0.000	0.000	0.000
261	B	263	GLY	0	-0.038	-0.019	31.464	0.330	0.330	0.000	0.000	0.000	0.000
262	B	264	SER	0	0.076	0.027	29.115	-0.212	-0.212	0.000	0.000	0.000	0.000
263	B	265	THR	0	0.017	-0.016	27.981	0.445	0.445	0.000	0.000	0.000	0.000
264	B	266	SER	0	-0.008	0.004	26.892	0.475	0.475	0.000	0.000	0.000	0.000
265	B	267	ALA	0	0.011	0.004	25.238	0.402	0.402	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.006	0.002	20.658	0.310	0.310	0.000	0.000	0.000	0.000
267	B	269	GLY	0	0.052	0.014	23.813	0.412	0.412	0.000	0.000	0.000	0.000
268	B	270	VAL	0	-0.032	-0.007	26.155	-0.437	-0.437	0.000	0.000	0.000	0.000
269	B	271	SER	0	0.027	0.053	28.651	0.307	0.307	0.000	0.000	0.000	0.000
270	B	272	ARG	1	0.864	0.947	29.541	-10.363	-10.363	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.037	0.012	33.468	0.024	0.024	0.000	0.000	0.000	0.000
272	B	274	LEU	0	-0.030	-0.012	36.689	0.123	0.123	0.000	0.000	0.000	0.000
273	B	275	LEU	0	-0.010	-0.005	38.800	-0.035	-0.035	0.000	0.000	0.000	0.000
274	B	276	ILE	0	-0.022	-0.005	40.944	-0.090	-0.090	0.000	0.000	0.000	0.000
275	B	277	THR	0	0.027	0.011	44.120	-0.086	-0.086	0.000	0.000	0.000	0.000
276	B	278	SER	0	0.073	0.019	47.271	0.007	0.007	0.000	0.000	0.000	0.000
277	B	279	GLU	-1	-0.984	-0.994	49.610	6.107	6.107	0.000	0.000	0.000	0.000
278	B	280	SER	0	-0.022	0.010	45.442	0.037	0.037	0.000	0.000	0.000	0.000
279	B	281	GLN	0	0.014	0.007	47.676	-0.127	-0.127	0.000	0.000	0.000	0.000
280	B	282	GLN	0	0.012	0.011	44.474	0.022	0.022	0.000	0.000	0.000	0.000
281	B	283	VAL	0	-0.045	-0.018	40.385	0.061	0.061	0.000	0.000	0.000	0.000
282	B	284	ILE	0	0.011	0.003	38.434	0.084	0.084	0.000	0.000	0.000	0.000
283	B	285	TYR	0	-0.023	-0.033	34.904	0.057	0.057	0.000	0.000	0.000	0.000
284	B	286	ASP	-1	-0.821	-0.889	32.247	9.074	9.074	0.000	0.000	0.000	0.000
285	B	287	SER	0	-0.022	-0.048	28.387	-0.035	-0.035	0.000	0.000	0.000	0.000
286	B	288	PHE	0	0.000	0.000	20.755	-0.059	-0.059	0.000	0.000	0.000	0.000
287	B	289	SER	0	-0.021	-0.001	24.584	0.665	0.665	0.000	0.000	0.000	0.000
288	B	290	PRO	0	0.002	-0.013	21.101	0.025	0.025	0.000	0.000	0.000	0.000
289	B	291	PHE	0	0.001	-0.016	17.136	0.261	0.261	0.000	0.000	0.000	0.000
290	B	292	ILE	0	0.004	0.012	22.099	0.005	0.005	0.000	0.000	0.000	0.000
291	B	293	THR	0	-0.040	-0.004	25.547	-0.411	-0.411	0.000	0.000	0.000	0.000
292	B	294	TYR	0	-0.013	-0.058	28.343	0.105	0.105	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.747	-0.856	31.941	9.127	9.127	0.000	0.000	0.000	0.000
294	B	296	VAL	0	0.003	0.018	34.436	0.013	0.013	0.000	0.000	0.000	0.000
295	B	297	VAL	0	-0.043	-0.018	36.997	-0.110	-0.110	0.000	0.000	0.000	0.000
296	B	298	ASP	-1	-0.784	-0.893	39.845	7.007	7.007	0.000	0.000	0.000	0.000
297	B	299	SER	0	-0.038	-0.031	42.053	0.101	0.101	0.000	0.000	0.000	0.000
298	B	300	ILE	0	-0.060	-0.022	43.692	0.029	0.029	0.000	0.000	0.000	0.000
299	B	301	THR	0	-0.014	-0.017	43.548	0.166	0.166	0.000	0.000	0.000	0.000
300	B	302	ALA	0	0.022	0.021	38.328	0.143	0.143	0.000	0.000	0.000	0.000
301	B	303	GLN	0	-0.066	-0.049	38.598	0.346	0.346	0.000	0.000	0.000	0.000
302	B	304	THR	0	-0.065	-0.045	36.857	-0.056	-0.056	0.000	0.000	0.000	0.000
303	B	305	VAL	0	0.003	0.025	39.594	-0.113	-0.113	0.000	0.000	0.000	0.000
304	B	306	GLU	-1	-0.894	-0.946	41.715	7.419	7.419	0.000	0.000	0.000	0.000
305	B	307	TYR	0	-0.061	-0.040	37.066	0.007	0.007	0.000	0.000	0.000	0.000
306	B	308	GLY	0	-0.028	-0.017	43.224	-0.172	-0.172	0.000	0.000	0.000	0.000
307	B	309	GLU	-1	-0.868	-0.929	44.981	6.775	6.775	0.000	0.000	0.000	0.000
308	B	310	ARG	1	0.829	0.885	43.868	-6.972	-6.972	0.000	0.000	0.000	0.000
309	B	311	GLY	0	0.035	0.015	42.245	-0.106	-0.106	0.000	0.000	0.000	0.000
310	B	312	ASN	0	0.007	-0.017	39.399	-0.063	-0.063	0.000	0.000	0.000	0.000
311	B	313	VAL	0	0.006	0.021	34.595	0.123	0.123	0.000	0.000	0.000	0.000
312	B	314	ILE	0	-0.021	0.001	32.066	0.067	0.067	0.000	0.000	0.000	0.000
313	B	315	VAL	0	-0.014	-0.006	28.328	0.106	0.106	0.000	0.000	0.000	0.000
314	B	316	THR	0	-0.072	-0.018	26.232	0.301	0.301	0.000	0.000	0.000	0.000
315	B	317	HIS	0	0.014	0.020	20.016	0.689	0.689	0.000	0.000	0.000	0.000
316	B	318	LEU	0	-0.002	-0.004	18.523	0.258	0.258	0.000	0.000	0.000	0.000
317	B	319	SER	0	-0.005	-0.022	17.119	0.240	0.240	0.000	0.000	0.000	0.000
318	B	320	PRO	0	0.068	0.026	11.644	-0.215	-0.215	0.000	0.000	0.000	0.000
319	B	321	TRP	0	0.049	0.015	12.047	0.634	0.634	0.000	0.000	0.000	0.000
320	B	322	ALA	0	0.005	0.007	14.923	-0.283	-0.283	0.000	0.000	0.000	0.000
321	B	323	PHE	0	0.003	-0.010	17.847	-0.146	-0.146	0.000	0.000	0.000	0.000
322	B	324	TYR	0	0.046	0.018	20.170	-0.036	-0.036	0.000	0.000	0.000	0.000
323	B	325	PRO	0	0.001	0.017	23.562	-0.356	-0.356	0.000	0.000	0.000	0.000
324	B	326	ARG	1	0.848	0.897	26.197	-10.315	-10.315	0.000	0.000	0.000	0.000
325	B	327	VAL	0	0.007	0.020	28.177	-0.235	-0.235	0.000	0.000	0.000	0.000
326	B	328	ALA	0	0.016	0.000	30.827	-0.175	-0.175	0.000	0.000	0.000	0.000
327	B	329	GLU	-1	-0.901	-0.941	32.391	10.043	10.043	0.000	0.000	0.000	0.000
328	B	330	ARG	1	0.850	0.911	35.557	-8.398	-8.398	0.000	0.000	0.000	0.000
329	B	331	ASP	-1	-0.772	-0.849	37.166	8.402	8.402	0.000	0.000	0.000	0.000
330	B	332	THR	0	-0.008	0.010	39.834	0.035	0.035	0.000	0.000	0.000	0.000
331	B	333	ALA	0	0.031	-0.010	39.441	0.031	0.031	0.000	0.000	0.000	0.000
332	B	334	ILE	0	-0.012	0.012	41.453	-0.046	-0.046	0.000	0.000	0.000	0.000
333	B	335	ARG	1	0.845	0.911	36.880	-8.117	-8.117	0.000	0.000	0.000	0.000
334	B	336	LEU	0	-0.013	-0.018	38.989	-0.236	-0.236	0.000	0.000	0.000	0.000
335	B	337	PRO	0	0.016	0.002	37.894	0.248	0.248	0.000	0.000	0.000	0.000
336	B	338	GLY	0	0.050	0.037	33.960	0.005	0.005	0.000	0.000	0.000	0.000
337	B	339	VAL	0	-0.064	0.007	32.493	-0.099	-0.099	0.000	0.000	0.000	0.000
338	B	340	SER	0	-0.005	-0.008	31.826	-0.329	-0.329	0.000	0.000	0.000	0.000
339	B	341	GLY	0	0.018	-0.035	30.625	0.138	0.138	0.000	0.000	0.000	0.000
340	B	342	PHE	0	-0.061	-0.031	26.316	0.017	0.017	0.000	0.000	0.000	0.000
341	B	343	ALA	0	0.061	0.043	27.144	-0.320	-0.320	0.000	0.000	0.000	0.000
342	B	344	GLY	0	0.005	-0.001	29.052	0.262	0.262	0.000	0.000	0.000	0.000
343	B	345	ASP	-1	-0.828	-0.897	30.976	8.796	8.796	0.000	0.000	0.000	0.000
344	B	346	ARG	1	0.832	0.911	33.596	-8.245	-8.245	0.000	0.000	0.000	0.000
345	B	347	LEU	0	-0.016	-0.008	34.796	-0.138	-0.138	0.000	0.000	0.000	0.000
346	B	348	ALA	0	0.024	0.003	38.016	0.009	0.009	0.000	0.000	0.000	0.000
347	B	349	ASP	-1	-0.868	-0.909	41.284	7.124	7.124	0.000	0.000	0.000	0.000
348	B	350	ILE	0	0.016	0.015	37.845	-0.090	-0.090	0.000	0.000	0.000	0.000
349	B	351	GLU	-1	-0.955	-0.968	41.467	6.744	6.744	0.000	0.000	0.000	0.000
350	B	352	PRO	0	-0.029	-0.003	42.299	0.196	0.196	0.000	0.000	0.000	0.000
351	B	353	LEU	0	-0.069	-0.034	41.055	-0.225	-0.225	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)