FMO DATABASE

FMODB ID: YYLN2

Calculation Name: 3QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QK7

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-20

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3699081.980346
FMO2-HF: Nuclear repulsion	3592346.529012
FMO2-HF: Total energy	-106735.451333
FMO2-MP2: Total energy	-107049.275904

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-287.546	-275.112	17.5	-14.177	-15.758	-0.146

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.917

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	7	ASP	-1	-0.879	-0.942	2.794	-70.204	-63.049	0.952	-3.923	-4.184	-0.026
4	A	8	ALA	0	0.002	0.018	4.532	6.042	6.140	-0.001	-0.015	-0.082	0.000
5	A	9	ILE	0	-0.007	-0.009	6.398	-3.060	-3.060	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.011	0.019	9.359	2.761	2.761	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.010	0.009	12.441	-0.389	-0.389	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.003	0.000	15.373	0.865	0.865	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.005	-0.010	17.994	0.175	0.175	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.030	0.029	21.560	0.083	0.083	0.000	0.000	0.000	0.000
11	A	15	SER	0	0.008	-0.013	24.855	0.192	0.192	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.721	0.831	27.576	10.294	10.294	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.054	0.023	28.875	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.032	0.982	30.988	9.010	9.010	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.004	0.012	31.458	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.045	0.023	28.927	0.047	0.047	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.095	-0.036	26.541	-0.660	-0.660	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.040	0.020	28.731	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.059	0.020	28.552	-0.433	-0.433	0.000	0.000	0.000	0.000
20	A	24	THR	0	0.081	0.038	27.857	-0.290	-0.290	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.004	0.002	22.072	-0.561	-0.561	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.018	0.003	24.005	-0.618	-0.618	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.838	-0.916	24.047	-12.400	-12.400	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.012	-0.011	20.656	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.008	-0.003	19.278	-0.832	-0.832	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.039	-0.033	19.218	-0.715	-0.715	0.000	0.000	0.000	0.000
27	A	31	TRP	0	-0.032	-0.031	19.854	-0.726	-0.726	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.019	0.001	14.747	-0.705	-0.705	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.019	0.008	15.147	-1.370	-1.370	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.015	-0.003	15.105	-0.912	-0.912	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.832	-0.905	15.897	-17.602	-17.602	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.018	0.011	9.891	-0.816	-0.816	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.054	0.042	11.243	-1.624	-1.624	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.724	0.833	13.434	16.339	16.339	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.631	0.711	9.109	30.220	30.220	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.013	-0.001	9.074	-3.014	-3.014	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.008	0.009	4.866	-2.284	-2.284	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.895	-0.939	8.589	-22.511	-22.511	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.038	-0.027	10.398	-1.371	-1.371	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.050	-0.023	11.451	1.832	1.832	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.001	-0.004	14.081	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.015	-0.022	15.800	0.470	0.470	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.007	0.011	18.684	0.089	0.089	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.851	-0.939	22.333	-13.114	-13.114	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.923	-0.954	23.757	-11.175	-11.175	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.047	-0.033	26.759	0.032	0.032	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.011	-0.021	29.610	0.243	0.243	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.806	-0.852	26.153	-10.384	-10.384	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.897	0.947	25.712	11.331	11.331	0.000	0.000	0.000	0.000
50	A	54	TYR	0	0.031	0.020	20.305	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.086	0.037	20.318	-0.339	-0.339	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.029	0.017	18.388	-0.540	-0.540	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.049	0.026	15.968	-0.929	-0.929	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.010	0.006	15.295	-1.194	-1.194	0.000	0.000	0.000	0.000
55	A	59	HIS	0	0.014	0.017	15.405	-0.396	-0.396	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.002	-0.014	11.613	-0.620	-0.620	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.041	-0.020	11.229	-1.546	-1.546	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.978	-0.989	11.789	-16.417	-16.417	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.106	-0.063	11.180	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.940	0.970	5.545	28.466	28.466	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.919	0.962	6.723	19.012	19.012	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.006	0.001	7.044	0.488	0.488	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.758	-0.837	1.789	-101.320	-99.901	10.819	-6.254	-5.985	-0.074
64	A	68	ALA	0	-0.006	-0.002	5.046	0.386	0.460	-0.001	-0.002	-0.071	0.000
65	A	69	LEU	0	-0.017	-0.021	7.402	2.078	2.078	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.003	0.012	11.080	0.299	0.299	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.008	-0.004	13.699	0.947	0.947	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.030	0.019	16.955	0.427	0.427	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.019	-0.016	20.240	0.082	0.082	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.009	0.019	21.233	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.002	0.001	23.115	0.757	0.757	0.000	0.000	0.000	0.000
72	A	76	PRO	0	0.053	0.013	25.134	-0.406	-0.406	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.843	-0.922	26.351	-11.500	-11.500	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.820	-0.890	21.719	-13.803	-13.803	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.046	0.002	22.648	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.802	0.888	19.388	14.121	14.121	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.018	0.009	17.043	-0.990	-0.990	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.052	-0.017	17.900	-0.647	-0.647	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.032	-0.010	16.513	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.020	0.013	12.889	-0.438	-0.438	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.015	0.000	14.693	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.911	0.959	16.130	13.557	13.557	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.049	-0.033	14.904	0.400	0.400	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.102	-0.043	12.537	-1.274	-1.274	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.009	0.024	8.959	-1.858	-1.858	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.030	0.011	5.571	2.349	2.349	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.015	-0.022	8.605	0.259	0.259	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.026	0.024	11.103	0.400	0.400	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.032	-0.030	13.006	0.445	0.445	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.011	0.007	16.367	0.258	0.258	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.024	0.013	19.124	0.806	0.806	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.843	0.903	20.745	11.709	11.709	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.010	0.020	22.026	0.634	0.634	0.000	0.000	0.000	0.000
94	A	98	HIS	0	-0.033	-0.005	23.504	-0.424	-0.424	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.030	0.005	19.038	-0.259	-0.259	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.002	0.015	22.206	0.219	0.219	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.864	0.924	19.931	13.074	13.074	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.029	0.007	18.003	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	103	TYR	0	0.001	-0.015	15.489	-0.615	-0.615	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.062	0.051	12.612	0.658	0.658	0.000	0.000	0.000	0.000
101	A	105	TRP	0	-0.013	-0.002	14.563	0.108	0.108	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.001	-0.007	17.151	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.799	-0.892	18.855	-12.343	-12.343	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.028	0.015	22.597	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.826	-0.920	25.959	-10.304	-10.304	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.002	-0.009	27.302	0.539	0.539	0.000	0.000	0.000	0.000
107	A	111	HIS	0	0.018	0.016	30.906	0.151	0.151	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.019	0.007	32.300	0.337	0.337	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.043	0.019	33.152	0.259	0.259	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.031	-0.016	34.605	0.260	0.260	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.020	-0.002	36.852	0.180	0.180	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.039	-0.012	35.782	0.290	0.290	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.025	0.011	39.120	0.223	0.223	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.006	0.000	41.039	0.225	0.225	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.846	0.900	41.545	7.516	7.516	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.898	0.953	43.213	7.117	7.117	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.024	-0.001	44.925	0.188	0.188	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.021	-0.010	45.919	0.173	0.173	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.907	-0.939	45.814	-6.915	-6.915	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.066	-0.008	48.138	0.134	0.134	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.004	-0.006	51.265	0.146	0.146	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.041	0.000	50.037	0.157	0.157	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.037	-0.003	51.056	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.918	0.969	51.259	5.569	5.569	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.061	0.039	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ALA	0	0.000	0.013	47.170	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.011	-0.021	37.467	-0.162	-0.162	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.007	-0.005	41.710	0.069	0.069	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.008	0.012	36.995	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	134	THR	0	0.001	-0.025	34.539	0.067	0.067	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.875	-0.925	36.273	-8.353	-8.353	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.042	-0.021	32.067	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.863	0.926	31.519	8.921	8.921	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.030	0.015	26.713	-0.329	-0.329	0.000	0.000	0.000	0.000
135	A	139	SER	0	0.033	-0.006	25.737	0.325	0.325	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.001	0.002	27.398	0.150	0.150	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.021	-0.012	28.976	0.278	0.278	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.886	-0.942	31.577	-9.292	-9.292	0.000	0.000	0.000	0.000
139	A	143	GLN	0	-0.003	0.002	26.457	0.276	0.276	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.834	0.925	29.878	10.290	10.290	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.031	-0.009	34.497	0.286	0.286	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.000	-0.016	34.366	0.403	0.403	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.062	0.039	35.912	0.179	0.179	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.039	-0.023	37.202	0.212	0.212	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.013	-0.011	40.136	0.198	0.198	0.000	0.000	0.000	0.000
146	A	150	GLN	0	-0.007	-0.019	36.347	0.169	0.169	0.000	0.000	0.000	0.000
147	A	151	THR	0	-0.006	-0.014	40.121	0.079	0.079	0.000	0.000	0.000	0.000
148	A	152	MET	0	-0.012	0.007	42.402	0.144	0.144	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.031	0.000	44.169	0.179	0.179	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-1.004	-1.006	42.224	-7.372	-7.372	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.030	-0.027	46.049	0.022	0.022	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.022	-0.002	49.097	0.107	0.107	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.021	0.003	49.250	0.170	0.170	0.000	0.000	0.000	0.000
154	A	158	MET	0	-0.017	-0.010	49.039	-0.090	-0.090	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.003	0.003	46.429	0.111	0.111	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.003	0.006	49.597	0.027	0.027	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.013	-0.004	50.531	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.005	0.001	49.786	0.075	0.075	0.000	0.000	0.000	0.000
159	A	163	TYR	0	0.000	-0.023	48.261	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.013	0.030	41.250	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.030	-0.023	44.102	0.091	0.091	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.871	0.920	36.659	8.327	8.327	0.000	0.000	0.000	0.000
163	A	167	ALA	0	-0.007	-0.005	40.601	0.196	0.196	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.814	-0.898	38.580	-8.470	-8.470	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.007	0.000	34.812	0.164	0.164	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.048	-0.045	37.155	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.951	0.954	39.798	7.574	7.574	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.001	-0.019	42.570	0.157	0.157	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.024	0.026	42.236	0.158	0.158	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.003	-0.008	42.957	0.116	0.116	0.000	0.000	0.000	0.000
171	A	175	TYR	0	0.053	0.043	44.174	0.170	0.170	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.031	-0.004	47.113	0.176	0.176	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.002	-0.006	45.062	0.128	0.128	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.037	0.020	47.184	0.100	0.100	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.025	-0.025	49.330	0.166	0.166	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.884	0.947	47.007	6.736	6.736	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.014	-0.001	47.146	0.090	0.090	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.009	-0.018	51.669	0.093	0.093	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.042	-0.008	54.662	0.116	0.116	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.066	-0.015	51.908	0.075	0.075	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.952	-0.971	56.458	-5.167	-5.167	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.015	-0.015	56.975	0.074	0.074	0.000	0.000	0.000	0.000
183	A	187	PRO	0	0.003	0.033	54.769	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	188	PRO	0	-0.050	-0.021	50.367	0.049	0.049	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.023	-0.034	52.580	0.060	0.060	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.019	0.012	48.322	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.040	-0.023	44.917	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	192	ILE	0	0.041	0.034	40.149	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.020	-0.009	39.653	0.072	0.072	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.758	-0.886	35.525	-8.936	-8.936	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.066	-0.024	34.425	-0.321	-0.321	0.000	0.000	0.000	0.000
192	A	196	ASN	0	0.177	0.091	34.430	0.228	0.228	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.014	-0.005	35.779	0.268	0.268	0.000	0.000	0.000	0.000
194	A	198	LEU	0	-0.030	-0.025	38.366	0.249	0.249	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.050	0.031	39.869	0.245	0.245	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.701	-0.826	41.249	-7.201	-7.201	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.031	0.003	42.994	0.207	0.207	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.040	-0.038	44.352	0.188	0.188	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.038	0.020	45.519	0.182	0.182	0.000	0.000	0.000	0.000
200	A	204	SER	0	0.018	-0.001	46.749	0.176	0.176	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.092	-0.047	49.061	0.165	0.165	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.011	-0.003	48.984	0.145	0.145	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.887	-0.931	51.220	-6.034	-6.034	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.861	0.931	53.043	6.201	6.201	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.061	-0.035	55.111	0.126	0.126	0.000	0.000	0.000	0.000
206	A	210	GLY	0	-0.001	0.003	56.404	0.108	0.108	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.074	-0.043	54.663	0.041	0.041	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.015	0.012	48.650	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	213	GLY	0	0.038	0.023	51.596	0.087	0.087	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.021	-0.003	52.925	0.058	0.058	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.960	-0.994	55.415	-5.517	-5.517	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.057	0.001	55.556	0.060	0.060	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.051	-0.023	50.428	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	218	SER	0	0.002	0.011	48.898	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.049	-0.035	43.931	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	220	ILE	0	0.001	0.016	40.389	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.023	0.015	39.741	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.000	-0.014	31.449	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.909	-0.951	31.819	-10.128	-10.128	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.006	0.015	34.955	0.007	0.007	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.028	-0.012	38.618	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.064	-0.035	37.189	-0.184	-0.184	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.903	-0.953	34.872	-9.093	-9.093	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.999	-1.003	38.203	-8.129	-8.129	0.000	0.000	0.000	0.000
225	A	229	SER	0	-0.039	-0.035	40.726	0.229	0.229	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.052	-0.036	43.233	0.060	0.060	0.000	0.000	0.000	0.000
227	A	231	LEU	0	-0.027	-0.007	46.215	0.186	0.186	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.912	-0.943	46.810	-6.740	-6.740	0.000	0.000	0.000	0.000
229	A	233	ILE	0	-0.026	-0.023	47.580	0.120	0.120	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.032	0.028	44.980	-0.180	-0.180	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.004	0.010	42.643	0.112	0.112	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.021	-0.033	42.238	-0.165	-0.165	0.000	0.000	0.000	0.000
233	A	237	PRO	0	0.000	0.012	37.464	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.029	-0.007	34.148	0.024	0.024	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.023	0.012	32.518	-0.215	-0.215	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.023	-0.034	28.518	-0.365	-0.365	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.052	0.007	26.073	-0.386	-0.386	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.029	0.023	27.064	-0.312	-0.312	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.933	0.960	24.508	11.955	11.955	0.000	0.000	0.000	0.000
240	A	244	THR	0	0.004	0.004	22.705	-0.662	-0.662	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.028	-0.005	22.003	-0.864	-0.864	0.000	0.000	0.000	0.000
242	A	246	VAL	0	0.030	0.004	20.850	-0.619	-0.619	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.012	0.007	18.534	-0.883	-0.883	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.945	0.979	16.879	15.079	15.079	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.008	-0.003	16.302	-0.585	-0.585	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.014	-0.008	13.963	-0.996	-0.996	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.004	0.002	12.102	-1.658	-1.658	0.000	0.000	0.000	0.000
248	A	252	SER	0	0.008	0.004	11.077	-1.979	-1.979	0.000	0.000	0.000	0.000
249	A	253	MET	0	-0.038	-0.003	11.182	-0.685	-0.685	0.000	0.000	0.000	0.000
250	A	254	ILE	0	-0.013	0.000	7.312	-1.315	-1.315	0.000	0.000	0.000	0.000
251	A	255	CYM	-1	-0.666	-0.730	6.570	-41.330	-41.330	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.885	-0.948	5.882	-31.006	-31.006	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.068	-0.025	6.862	-0.560	-0.560	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.044	-0.018	2.162	-5.195	-4.032	2.474	-0.992	-2.646	0.001
255	A	259	GLY	0	-0.036	-0.015	2.094	-24.123	-21.655	3.258	-2.988	-2.738	-0.047
256	A	260	GLY	0	-0.056	-0.016	4.472	3.521	3.578	-0.001	-0.003	-0.052	0.000
257	A	261	LYS	1	0.805	0.897	5.869	26.795	26.795	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.843	-0.934	9.377	-19.210	-19.210	0.000	0.000	0.000	0.000
259	A	263	PRO	0	0.047	0.007	11.546	0.491	0.491	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.860	0.934	13.646	15.129	15.129	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.865	-0.915	13.746	-19.077	-19.077	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.035	-0.012	10.189	0.160	0.160	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.071	-0.044	14.856	0.641	0.641	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.003	0.012	17.329	0.740	0.740	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.000	-0.009	19.905	-0.056	-0.056	0.000	0.000	0.000	0.000
266	A	270	TRP	0	-0.030	-0.014	21.252	0.348	0.348	0.000	0.000	0.000	0.000
267	A	271	GLN	0	0.016	-0.023	25.582	-0.188	-0.188	0.000	0.000	0.000	0.000
268	A	272	PRO	0	-0.062	-0.004	29.354	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.929	-0.957	31.657	-9.270	-9.270	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.024	-0.028	34.884	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.019	-0.009	38.298	0.011	0.011	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.918	-0.964	39.532	-7.257	-7.257	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.046	-0.042	42.813	-0.139	-0.139	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.975	-0.982	45.361	-6.346	-6.346	0.000	0.000	0.000	0.000
275	A	279	THR	0	-0.050	-0.035	46.452	0.160	0.160	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.789	-0.840	46.091	-6.974	-6.974	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.081	0.039	48.208	0.038	0.038	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.040	-0.027	51.759	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	283	ASN	0	-0.056	-0.026	54.154	0.064	0.064	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.934	0.985	55.560	5.560	5.560	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)