FMO DATABASE

FMODB ID: 94RY2

Calculation Name: 4D7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D7K

Chain ID: A

ChEMBL ID:

UniProt ID: K4RFM2

Base Structure: X-ray

Registration Date: 2023-06-22

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4700943.386574
FMO2-HF: Nuclear repulsion	4573336.08965
FMO2-HF: Total energy	-127607.296924
FMO2-MP2: Total energy	-127982.572369

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:11:ARG)

Summations of interaction energy for fragment #1(A:11: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.
-105.342	-99.381	2.288	-3.723	-4.526	-0.019

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.005 / q_NPA : 1.012

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	13	ALA	0	0.063	0.019	3.457	-2.768	-0.181	0.000	-1.528	-1.059	0.006
4	A	14	ALA	0	0.032	0.015	6.151	2.336	2.336	0.000	0.000	0.000	0.000
5	A	15	GLN	0	0.060	0.030	2.454	-9.385	-6.780	2.246	-2.012	-2.839	-0.024
6	A	16	ARG	1	0.964	0.976	2.866	39.711	40.408	0.043	-0.176	-0.565	-0.001
7	A	17	LEU	0	0.008	0.012	4.791	2.825	2.897	-0.001	-0.007	-0.063	0.000
8	A	18	TYR	0	-0.017	-0.013	7.885	2.334	2.334	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.033	-0.032	6.352	0.913	0.913	0.000	0.000	0.000	0.000
10	A	20	TYR	0	0.088	0.055	8.267	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.014	0.003	10.592	2.046	2.046	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.014	-0.017	11.196	1.339	1.339	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.799	-0.897	10.566	-20.298	-20.298	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.013	0.010	13.469	0.865	0.865	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.856	0.916	15.521	15.827	15.827	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.023	0.013	15.246	0.736	0.736	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.039	0.024	17.579	0.613	0.613	0.000	0.000	0.000	0.000
18	A	28	PHE	0	-0.002	-0.004	19.354	0.552	0.552	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.051	-0.019	20.861	0.588	0.588	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.018	0.004	19.370	0.522	0.522	0.000	0.000	0.000	0.000
21	A	31	TYR	0	-0.004	-0.009	23.202	0.431	0.431	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.012	-0.010	25.503	0.440	0.440	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.011	-0.015	25.590	0.396	0.396	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.032	0.016	27.352	0.345	0.345	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.739	0.850	29.077	9.370	9.370	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.045	-0.016	30.668	0.315	0.315	0.000	0.000	0.000	0.000
27	A	37	HIS	0	-0.055	-0.036	32.433	0.239	0.239	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.003	0.000	30.145	0.146	0.146	0.000	0.000	0.000	0.000
29	A	39	PRO	0	0.013	0.002	28.566	0.111	0.111	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.819	-0.930	31.202	-8.699	-8.699	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.041	-0.013	34.748	0.223	0.223	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.046	-0.019	30.903	0.143	0.143	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.044	-0.018	34.384	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.935	-0.950	35.359	-7.636	-7.636	0.000	0.000	0.000	0.000
35	A	45	GLY	0	-0.046	-0.021	36.072	0.152	0.152	0.000	0.000	0.000	0.000
36	A	46	PRO	0	-0.029	-0.016	34.569	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.837	0.920	35.056	7.711	7.711	0.000	0.000	0.000	0.000
38	A	48	THR	0	0.040	-0.001	35.241	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.009	-0.038	33.792	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.020	-0.012	35.671	0.040	0.040	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.800	-0.865	38.820	-7.142	-7.142	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.035	0.016	33.125	0.069	0.069	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.033	-0.007	37.027	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	54	ALA	0	-0.026	-0.008	38.028	0.066	0.066	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.033	-0.013	38.588	0.100	0.100	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.022	-0.012	34.813	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.014	0.013	38.118	0.016	0.016	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.039	-0.028	35.331	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.831	-0.939	35.546	-7.858	-7.858	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.041	0.007	35.360	-0.242	-0.242	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.079	-0.033	34.346	-0.313	-0.313	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.932	0.942	30.676	8.507	8.507	0.000	0.000	0.000	0.000
53	A	63	LEU	0	0.048	0.051	30.351	-0.328	-0.328	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.862	0.900	30.143	8.103	8.103	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.880	0.940	26.958	9.371	9.371	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.016	0.019	25.383	-0.390	-0.390	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.021	0.007	25.610	-0.366	-0.366	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.849	0.899	24.063	9.857	9.857	0.000	0.000	0.000	0.000
59	A	69	ALA	0	-0.056	-0.020	21.794	-0.423	-0.423	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.042	0.010	21.046	-0.549	-0.549	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.033	-0.008	22.145	-0.270	-0.270	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.025	-0.003	19.595	-0.318	-0.318	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.056	-0.025	17.243	-0.674	-0.674	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.908	-0.952	18.132	-14.702	-14.702	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.033	-0.011	20.195	0.132	0.132	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.053	-0.039	22.785	0.510	0.510	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.865	0.923	24.334	9.973	9.973	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.813	-0.894	25.887	-10.070	-10.070	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.017	-0.009	28.232	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	80	PRO	0	-0.025	-0.025	31.627	0.101	0.101	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.906	-0.951	34.289	-7.628	-7.628	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.811	-0.853	33.518	-8.289	-8.289	0.000	0.000	0.000	0.000
73	A	83	SER	0	0.025	0.010	33.449	0.196	0.196	0.000	0.000	0.000	0.000
74	A	84	PHE	0	-0.016	-0.006	27.222	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.802	-0.895	29.913	-9.117	-9.117	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.020	0.018	28.528	-0.384	-0.384	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.015	-0.001	23.957	0.070	0.070	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.017	-0.021	23.549	0.146	0.146	0.000	0.000	0.000	0.000
79	A	89	MET	0	0.021	0.019	18.387	0.042	0.042	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.060	0.026	23.073	0.107	0.107	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.797	-0.887	25.718	-9.458	-9.458	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.019	-0.005	23.563	0.301	0.301	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.028	-0.004	23.638	0.073	0.073	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.844	0.916	27.760	9.407	9.407	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.010	-0.007	31.465	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.032	-0.012	33.700	0.040	0.040	0.000	0.000	0.000	0.000
87	A	97	HIS	0	-0.054	-0.004	30.036	0.166	0.166	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.005	-0.009	32.942	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.914	0.956	26.358	11.032	11.032	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.025	-0.021	28.197	-0.473	-0.473	0.000	0.000	0.000	0.000
91	A	101	MET	0	0.039	0.013	22.055	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.915	0.974	25.715	8.957	8.957	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.011	0.012	27.896	0.024	0.024	0.000	0.000	0.000	0.000
94	A	104	MET	0	-0.020	-0.024	22.901	-0.210	-0.210	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.058	-0.026	22.512	-0.466	-0.466	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.075	-0.059	24.266	0.082	0.082	0.000	0.000	0.000	0.000
97	A	107	PHE	0	0.031	0.019	27.237	0.172	0.172	0.000	0.000	0.000	0.000
98	A	108	PHE	0	0.003	-0.007	23.394	0.234	0.234	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.019	-0.008	23.561	-0.310	-0.310	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.750	-0.798	25.376	-9.121	-9.121	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.017	-0.001	28.596	-0.186	-0.186	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.882	-0.954	30.171	-8.639	-8.639	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.006	0.003	26.841	0.006	0.006	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.020	-0.012	23.080	-0.296	-0.296	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.033	-0.031	26.152	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.015	0.002	28.655	0.062	0.062	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.027	-0.060	22.847	0.114	0.114	0.000	0.000	0.000	0.000
108	A	118	GLY	0	-0.040	-0.007	24.136	-0.384	-0.384	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.839	-0.906	25.652	-9.594	-9.594	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.023	0.021	22.165	0.171	0.171	0.000	0.000	0.000	0.000
111	A	121	VAL	0	-0.030	-0.022	24.906	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.810	-0.904	27.159	-9.342	-9.342	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.023	-0.008	28.807	0.152	0.152	0.000	0.000	0.000	0.000
114	A	124	VAL	0	-0.003	0.002	25.807	0.143	0.143	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.783	0.883	29.251	10.169	10.169	0.000	0.000	0.000	0.000
116	A	126	THR	0	-0.087	-0.047	31.869	0.350	0.350	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.002	0.000	33.125	0.234	0.234	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.056	-0.019	34.291	0.106	0.106	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.109	0.075	31.701	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.037	0.011	28.934	0.255	0.255	0.000	0.000	0.000	0.000
121	A	131	PHE	0	0.015	-0.010	30.943	0.238	0.238	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.039	-0.027	32.496	0.137	0.137	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.020	0.016	32.187	0.254	0.254	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.760	0.874	31.093	9.370	9.370	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.074	-0.036	32.913	0.328	0.328	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.920	0.945	37.676	6.829	6.829	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.831	-0.872	39.814	-7.018	-7.018	0.000	0.000	0.000	0.000
128	A	138	PRO	0	0.073	0.036	37.401	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.053	0.028	31.915	0.171	0.171	0.000	0.000	0.000	0.000
130	A	140	TYR	0	0.056	0.016	34.927	0.045	0.045	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.879	-0.941	38.403	-7.212	-7.212	0.000	0.000	0.000	0.000
132	A	142	PHE	0	-0.022	-0.006	35.721	0.189	0.189	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.023	0.005	34.059	0.152	0.152	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.026	0.037	38.497	0.104	0.104	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.759	0.848	41.918	7.156	7.156	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.011	-0.002	42.262	-0.123	-0.123	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.029	-0.019	41.626	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	148	HIS	1	0.858	0.928	37.896	7.673	7.673	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.844	0.913	38.180	7.316	7.316	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.849	-0.907	35.383	-8.325	-8.325	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.020	0.008	32.310	-0.168	-0.168	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.882	0.933	33.846	7.285	7.285	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.790	-0.886	35.667	-7.857	-7.857	0.000	0.000	0.000	0.000
144	A	154	GLH	0	-0.054	-0.069	30.707	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.033	0.019	30.772	-0.303	-0.303	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.877	-0.946	31.664	-8.602	-8.602	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.068	-0.027	31.732	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.029	0.021	27.519	-0.211	-0.211	0.000	0.000	0.000	0.000
149	A	159	MET	0	0.008	0.011	28.303	-0.372	-0.372	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.073	-0.028	30.216	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.747	-0.878	26.748	-10.853	-10.853	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.031	0.001	22.635	-0.329	-0.329	0.000	0.000	0.000	0.000
153	A	163	GLY	0	0.003	0.005	25.929	-0.199	-0.199	0.000	0.000	0.000	0.000
154	A	164	GLN	0	-0.100	-0.065	28.221	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.056	-0.022	17.610	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.024	0.020	19.839	-0.468	-0.468	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.020	0.003	24.367	0.156	0.156	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.878	-0.957	24.577	-11.207	-11.207	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.875	-0.923	21.142	-14.115	-14.115	0.000	0.000	0.000	0.000
160	A	170	PHE	0	-0.039	-0.016	24.091	0.097	0.097	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.058	-0.031	27.458	0.242	0.242	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.060	-0.036	25.121	0.109	0.109	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.019	-0.010	24.519	-0.295	-0.295	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.062	-0.035	26.694	0.139	0.139	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.880	-0.939	30.344	-8.698	-8.698	0.000	0.000	0.000	0.000
166	A	176	PHE	0	0.006	-0.021	30.918	0.303	0.303	0.000	0.000	0.000	0.000
167	A	177	GLY	0	0.019	0.004	35.647	0.253	0.253	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.819	0.926	35.857	8.629	8.629	0.000	0.000	0.000	0.000
169	A	179	PHE	0	-0.042	-0.011	36.916	0.097	0.097	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.034	-0.034	41.403	0.012	0.012	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.851	0.928	44.056	6.564	6.564	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.017	0.015	38.266	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	183	ALA	0	0.013	-0.005	41.730	0.165	0.165	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.816	-0.914	37.650	-8.510	-8.510	0.000	0.000	0.000	0.000
175	A	185	ILE	0	-0.027	-0.021	40.018	0.197	0.197	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.057	0.025	39.230	-0.175	-0.175	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.006	0.010	37.655	-0.235	-0.235	0.000	0.000	0.000	0.000
178	A	188	GLY	0	0.019	-0.004	38.383	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.848	0.912	34.925	8.713	8.713	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.078	0.023	39.020	0.141	0.141	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.049	-0.013	31.277	0.241	0.241	0.000	0.000	0.000	0.000
182	A	192	PHE	0	0.048	0.020	31.092	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	193	LEU	0	0.040	0.020	34.521	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.010	-0.003	37.230	0.087	0.087	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.015	0.019	33.821	0.037	0.037	0.000	0.000	0.000	0.000
186	A	196	VAL	0	0.032	0.016	34.258	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.025	-0.010	35.946	0.097	0.097	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.073	-0.035	36.148	0.244	0.244	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.009	0.007	34.054	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.024	0.009	35.992	0.038	0.038	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.013	0.011	39.160	0.182	0.182	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.054	-0.029	41.930	0.160	0.160	0.000	0.000	0.000	0.000
193	A	203	SER	0	0.031	0.011	41.672	0.000	0.000	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.017	-0.001	44.314	0.052	0.052	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.051	0.015	43.346	-0.161	-0.161	0.000	0.000	0.000	0.000
196	A	206	VAL	0	-0.052	-0.020	43.994	0.177	0.177	0.000	0.000	0.000	0.000
197	A	207	LEU	0	-0.029	-0.006	41.029	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.003	0.002	43.245	0.194	0.194	0.000	0.000	0.000	0.000
199	A	209	ASP	-1	-0.774	-0.881	41.061	-7.782	-7.782	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.049	0.026	44.284	0.209	0.209	0.000	0.000	0.000	0.000
201	A	211	PRO	0	-0.009	-0.036	46.236	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	212	ALA	0	-0.027	-0.005	44.186	0.054	0.054	0.000	0.000	0.000	0.000
203	A	213	VAL	0	0.021	0.012	40.996	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.048	0.028	44.331	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.003	-0.009	47.290	0.008	0.008	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.040	-0.031	41.465	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	217	ALA	0	0.066	0.032	42.848	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	218	HIS	0	0.009	0.014	43.892	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.939	0.973	44.706	6.803	6.803	0.000	0.000	0.000	0.000
210	A	220	PHE	0	0.004	0.007	36.824	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.094	0.055	42.023	-0.086	-0.086	0.000	0.000	0.000	0.000
212	A	222	ALA	0	-0.004	0.014	43.670	0.036	0.036	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.123	-0.072	41.658	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	224	GLN	0	-0.032	-0.023	37.971	-0.296	-0.296	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.072	-0.028	42.161	0.133	0.133	0.000	0.000	0.000	0.000
216	A	226	LEU	0	0.038	0.012	40.360	0.034	0.034	0.000	0.000	0.000	0.000
217	A	227	THR	0	-0.022	-0.019	45.046	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.904	-0.948	48.178	-5.930	-5.930	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.733	0.868	41.826	7.358	7.358	0.000	0.000	0.000	0.000
220	A	230	VAL	0	-0.010	-0.007	43.142	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.826	-0.878	46.435	-6.100	-6.100	0.000	0.000	0.000	0.000
222	A	232	VAL	0	-0.003	-0.019	46.042	-0.128	-0.128	0.000	0.000	0.000	0.000
223	A	233	ARG	1	0.788	0.896	47.696	6.326	6.326	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.017	-0.013	47.406	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.021	-0.018	48.738	0.171	0.171	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.844	-0.914	48.299	-6.629	-6.629	0.000	0.000	0.000	0.000
227	A	237	PHE	0	0.056	0.014	41.442	0.067	0.067	0.000	0.000	0.000	0.000
228	A	238	PHE	0	-0.062	-0.034	46.658	0.014	0.014	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.902	-0.935	49.891	-5.772	-5.772	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.080	-0.039	48.537	0.080	0.080	0.000	0.000	0.000	0.000
231	A	241	LEU	0	0.031	0.011	45.380	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	242	PRO	0	-0.022	0.006	46.882	0.149	0.149	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.022	0.009	48.924	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	244	GLY	0	-0.010	-0.005	49.983	0.086	0.086	0.000	0.000	0.000	0.000
235	A	245	CYS	0	-0.092	-0.022	45.068	0.017	0.017	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.751	-0.874	43.828	-7.140	-7.140	0.000	0.000	0.000	0.000
237	A	247	ALA	0	0.038	0.017	39.504	-0.166	-0.166	0.000	0.000	0.000	0.000
238	A	248	TYR	0	-0.040	-0.041	40.721	0.095	0.095	0.000	0.000	0.000	0.000
239	A	249	VAL	0	0.002	0.005	35.129	-0.186	-0.186	0.000	0.000	0.000	0.000
240	A	250	LEU	0	0.011	0.003	36.341	0.173	0.173	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.853	0.918	32.730	8.622	8.622	0.000	0.000	0.000	0.000
242	A	252	GLY	0	0.040	0.042	32.425	0.089	0.089	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.015	-0.008	33.001	0.195	0.195	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.033	-0.034	36.006	0.117	0.117	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.870	-0.932	29.973	-10.160	-10.160	0.000	0.000	0.000	0.000
246	A	256	ASP	-1	-0.864	-0.940	34.084	-8.477	-8.477	0.000	0.000	0.000	0.000
247	A	257	TRP	0	-0.048	-0.008	36.764	0.428	0.428	0.000	0.000	0.000	0.000
248	A	258	ALA	0	0.049	0.021	38.841	-0.143	-0.143	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.772	-0.887	38.931	-8.019	-8.019	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.044	-0.027	41.487	0.077	0.077	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.850	-0.911	43.586	-6.755	-6.755	0.000	0.000	0.000	0.000
252	A	262	ALA	0	0.034	0.012	40.064	0.070	0.070	0.000	0.000	0.000	0.000
253	A	263	VAL	0	0.017	0.009	42.068	0.046	0.046	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.850	0.919	44.020	6.683	6.683	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.019	0.015	41.690	0.120	0.120	0.000	0.000	0.000	0.000
256	A	266	LEU	0	0.019	0.008	39.438	0.035	0.035	0.000	0.000	0.000	0.000
257	A	267	VAL	0	0.013	0.005	43.646	0.058	0.058	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.769	0.874	47.139	6.320	6.320	0.000	0.000	0.000	0.000
259	A	269	ILE	0	0.020	0.007	41.985	0.091	0.091	0.000	0.000	0.000	0.000
260	A	270	ARG	1	0.874	0.940	45.493	6.676	6.676	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.036	-0.009	46.726	0.078	0.078	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.059	-0.020	47.942	0.146	0.146	0.000	0.000	0.000	0.000
263	A	273	MET	0	-0.012	0.003	42.742	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	274	GLY	0	-0.039	0.002	47.895	0.033	0.033	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.855	-0.935	49.851	-6.230	-6.230	0.000	0.000	0.000	0.000
266	A	276	ALA	0	-0.026	-0.007	48.108	0.018	0.018	0.000	0.000	0.000	0.000
267	A	277	PRO	0	0.039	0.014	46.547	-0.130	-0.130	0.000	0.000	0.000	0.000
268	A	278	GLU	-1	-0.958	-0.975	43.322	-7.327	-7.327	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.011	0.012	42.470	-0.163	-0.163	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.767	0.866	38.560	7.721	7.721	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.003	0.008	38.364	0.109	0.109	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.034	-0.021	34.410	-0.153	-0.153	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.000	-0.007	33.023	0.092	0.092	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.032	-0.002	30.147	-0.249	-0.249	0.000	0.000	0.000	0.000
275	A	285	ASP	-1	-0.776	-0.896	28.736	-10.432	-10.432	0.000	0.000	0.000	0.000
276	A	286	SER	0	-0.069	-0.025	23.002	-0.411	-0.411	0.000	0.000	0.000	0.000
277	A	287	VAL	0	0.021	0.011	24.888	0.362	0.362	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.065	0.031	24.077	-0.650	-0.650	0.000	0.000	0.000	0.000
279	A	289	GLY	0	-0.058	-0.038	22.553	0.371	0.371	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.911	-0.953	22.092	-11.664	-11.664	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.005	0.006	19.834	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	292	GLY	0	0.049	0.025	16.569	-0.467	-0.467	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-0.885	-0.956	11.507	-20.139	-20.139	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.005	0.006	14.512	0.028	0.028	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.084	0.040	15.666	0.601	0.601	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.800	0.884	15.286	18.847	18.847	0.000	0.000	0.000	0.000
287	A	297	VAL	0	-0.066	-0.028	14.661	0.255	0.255	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.021	-0.001	18.032	0.445	0.445	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.847	-0.920	20.775	-11.619	-11.619	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.034	-0.013	19.763	0.499	0.499	0.000	0.000	0.000	0.000
291	A	301	ASP	-1	-0.827	-0.898	23.125	-12.546	-12.546	0.000	0.000	0.000	0.000
292	A	302	MET	0	-0.041	-0.011	25.177	0.461	0.461	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.000	0.016	25.133	0.312	0.312	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.039	-0.027	24.833	0.373	0.373	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.055	-0.028	27.560	0.489	0.489	0.000	0.000	0.000	0.000
296	A	306	VAL	0	-0.045	-0.029	30.321	0.410	0.410	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.958	-0.984	32.222	-8.529	-8.529	0.000	0.000	0.000	0.000
298	A	308	GLY	0	0.017	0.028	33.847	0.027	0.027	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.947	-0.968	29.726	-10.412	-10.412	0.000	0.000	0.000	0.000
300	A	310	HIS	1	0.802	0.909	26.532	11.358	11.358	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.890	0.941	29.290	8.842	8.842	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.001	-0.033	27.667	-0.229	-0.229	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.894	0.926	28.200	10.733	10.733	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.016	0.011	30.654	0.293	0.293	0.000	0.000	0.000	0.000
305	A	315	GLN	0	0.060	0.051	31.667	0.034	0.034	0.000	0.000	0.000	0.000
306	A	316	TRP	0	0.019	0.011	30.583	0.522	0.522	0.000	0.000	0.000	0.000
307	A	317	ASP	-1	-0.890	-0.955	34.247	-8.761	-8.761	0.000	0.000	0.000	0.000
308	A	318	ASP	-1	-0.894	-0.932	36.633	-7.466	-7.466	0.000	0.000	0.000	0.000
309	A	319	LEU	0	-0.024	-0.015	37.436	0.273	0.273	0.000	0.000	0.000	0.000
310	A	320	LEU	0	0.001	-0.017	36.253	0.248	0.248	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.020	0.024	40.202	0.211	0.211	0.000	0.000	0.000	0.000
312	A	322	ARG	1	0.739	0.851	40.653	7.770	7.770	0.000	0.000	0.000	0.000
313	A	323	ALA	0	-0.036	-0.020	43.128	0.176	0.176	0.000	0.000	0.000	0.000
314	A	324	GLY	0	-0.028	0.004	44.830	0.095	0.095	0.000	0.000	0.000	0.000
315	A	325	PHE	0	-0.054	-0.051	40.305	0.046	0.046	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.816	-0.886	39.633	-7.559	-7.559	0.000	0.000	0.000	0.000
317	A	327	ILE	0	-0.003	-0.007	32.793	-0.028	-0.028	0.000	0.000	0.000	0.000
318	A	328	VAL	0	-0.098	-0.046	35.412	0.033	0.033	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.010	-0.019	31.780	-0.107	-0.107	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.030	-0.004	26.833	0.203	0.203	0.000	0.000	0.000	0.000
321	A	331	HIS	0	-0.017	-0.004	26.984	-0.623	-0.623	0.000	0.000	0.000	0.000
322	A	332	PRO	0	0.018	0.003	21.742	0.086	0.086	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.007	0.006	23.576	0.170	0.170	0.000	0.000	0.000	0.000
324	A	334	GLY	0	0.056	0.038	19.644	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	335	ASP	-1	-0.975	-0.990	15.163	-19.148	-19.148	0.000	0.000	0.000	0.000
326	A	336	VAL	0	-0.050	-0.033	17.788	-0.366	-0.366	0.000	0.000	0.000	0.000
327	A	337	TRP	0	0.046	0.026	20.457	0.449	0.449	0.000	0.000	0.000	0.000
328	A	338	ALA	0	0.028	0.024	23.521	-0.345	-0.345	0.000	0.000	0.000	0.000
329	A	339	VAL	0	-0.012	-0.014	26.139	0.375	0.375	0.000	0.000	0.000	0.000
330	A	340	ILE	0	0.007	0.003	29.613	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.769	-0.878	31.812	-8.439	-8.439	0.000	0.000	0.000	0.000
332	A	342	CYS	0	-0.021	-0.005	34.553	0.006	0.006	0.000	0.000	0.000	0.000
333	A	343	ARG	1	0.861	0.897	37.720	7.779	7.779	0.000	0.000	0.000	0.000
334	A	344	GLY	0	0.040	0.030	41.035	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	345	THR	0	-0.043	-0.014	43.915	0.120	0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)