FMO DATABASE

FMODB ID: QY6NY

Calculation Name: 4RCW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RCW

Chain ID: A

ChEMBL ID:

UniProt ID: Q96PX8

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3004391.791661
FMO2-HF: Nuclear repulsion	2908273.209149
FMO2-HF: Total energy	-96118.582511
FMO2-MP2: Total energy	-96394.407158

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:342:PRO)

Summations of interaction energy for fragment #1(A:342:PRO)

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.
-21.062	-25.61	11.025	2.86	-9.335	0.003

Interaction energy analysis for fragmet #1(A:342:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : 0.002

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	344	GLY	0	0.035	0.003	2.211	-2.703	-10.732	5.112	5.919	-3.002	0.017
4	A	345	CYS	0	-0.084	-0.042	2.783	-4.895	-3.279	0.156	-0.658	-1.113	0.004
5	A	346	SER	0	0.004	0.014	2.713	-2.647	-1.454	1.093	-0.847	-1.439	-0.011
6	A	347	CYS	0	-0.013	-0.018	2.817	-2.795	-3.683	4.401	-1.104	-2.408	-0.008
7	A	348	ASP	-1	-0.822	-0.886	4.789	-0.665	-0.603	-0.001	-0.009	-0.051	0.000
8	A	349	HIS	0	-0.054	-0.026	7.720	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	350	ILE	0	0.046	0.024	10.149	0.137	0.137	0.000	0.000	0.000	0.000
10	A	351	PRO	0	-0.001	0.018	13.738	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	352	GLY	0	0.006	-0.009	16.718	0.012	0.012	0.000	0.000	0.000	0.000
12	A	353	SER	0	-0.028	-0.035	14.265	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	354	GLY	0	0.064	0.047	12.133	0.001	0.001	0.000	0.000	0.000	0.000
14	A	355	LEU	0	-0.022	-0.003	3.959	-0.181	-0.062	-0.001	-0.017	-0.102	0.000
15	A	356	LYS	1	0.880	0.941	7.936	1.186	1.186	0.000	0.000	0.000	0.000
16	A	357	MET	0	0.004	-0.012	4.273	-1.465	-1.035	0.011	-0.117	-0.324	0.000
17	A	358	ASN	0	0.000	-0.007	6.174	0.612	0.612	0.000	0.000	0.000	0.000
18	A	360	ASN	0	0.097	0.056	7.946	0.122	0.122	0.000	0.000	0.000	0.000
19	A	361	ASN	0	-0.016	-0.002	11.402	0.122	0.122	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.864	0.943	7.264	-1.376	-1.376	0.000	0.000	0.000	0.000
21	A	363	ASN	0	-0.017	-0.019	11.792	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	364	VAL	0	-0.005	0.000	9.919	0.113	0.113	0.000	0.000	0.000	0.000
23	A	365	SER	0	0.087	0.030	13.157	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	366	SER	0	-0.088	-0.048	14.490	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	367	LEU	0	0.045	0.018	12.126	0.033	0.033	0.000	0.000	0.000	0.000
26	A	368	ALA	0	-0.033	-0.015	11.503	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	369	ASP	-1	-0.911	-0.945	10.580	0.328	0.328	0.000	0.000	0.000	0.000
28	A	370	LEU	0	-0.022	-0.008	5.975	0.339	0.339	0.000	0.000	0.000	0.000
29	A	371	LYS	1	0.935	0.950	2.834	-4.486	-3.651	0.255	-0.302	-0.788	0.001
30	A	372	PRO	0	-0.029	-0.029	4.711	-0.806	-0.692	-0.001	-0.005	-0.108	0.000
31	A	373	LYS	1	0.866	0.935	6.523	0.274	0.274	0.000	0.000	0.000	0.000
32	A	374	LEU	0	0.004	-0.006	7.892	0.188	0.188	0.000	0.000	0.000	0.000
33	A	375	SER	0	-0.019	0.011	7.825	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	376	ASN	0	0.014	-0.002	8.465	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	377	VAL	0	-0.031	0.000	7.102	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	378	GLN	0	0.000	-0.001	9.735	0.188	0.188	0.000	0.000	0.000	0.000
37	A	379	GLU	-1	-0.892	-0.955	10.833	-0.629	-0.629	0.000	0.000	0.000	0.000
38	A	380	LEU	0	-0.010	-0.010	8.162	-0.292	-0.292	0.000	0.000	0.000	0.000
39	A	381	PHE	0	-0.024	-0.004	9.928	0.186	0.186	0.000	0.000	0.000	0.000
40	A	382	LEU	0	-0.001	-0.018	9.526	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	383	ARG	1	0.785	0.853	12.166	0.225	0.225	0.000	0.000	0.000	0.000
42	A	384	ASP	-1	-0.849	-0.915	14.454	0.046	0.046	0.000	0.000	0.000	0.000
43	A	385	ASN	0	-0.095	-0.034	11.045	0.125	0.125	0.000	0.000	0.000	0.000
44	A	386	LYS	1	0.924	0.953	15.335	-0.240	-0.240	0.000	0.000	0.000	0.000
45	A	387	ILE	0	-0.006	0.004	13.452	0.015	0.015	0.000	0.000	0.000	0.000
46	A	388	HIS	0	0.059	0.028	17.489	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	389	SER	0	-0.027	-0.012	19.938	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	390	ILE	0	-0.007	0.016	17.603	0.006	0.006	0.000	0.000	0.000	0.000
49	A	391	ARG	1	0.925	0.950	18.625	0.007	0.007	0.000	0.000	0.000	0.000
50	A	392	LYS	1	0.916	0.939	18.544	0.057	0.057	0.000	0.000	0.000	0.000
51	A	393	SER	0	-0.045	-0.023	17.660	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	394	HIS	0	-0.007	-0.005	14.383	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	395	PHE	0	0.075	0.024	13.440	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	396	VAL	0	-0.050	-0.018	15.356	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	397	ASP	-1	-0.793	-0.902	9.405	-0.870	-0.870	0.000	0.000	0.000	0.000
56	A	398	TYR	0	0.022	0.016	7.415	-0.176	-0.176	0.000	0.000	0.000	0.000
57	A	399	LYS	1	0.886	0.931	12.877	0.353	0.353	0.000	0.000	0.000	0.000
58	A	400	ASN	0	-0.034	-0.011	13.690	0.011	0.011	0.000	0.000	0.000	0.000
59	A	401	LEU	0	-0.050	-0.006	11.288	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.025	0.017	14.822	0.085	0.085	0.000	0.000	0.000	0.000
61	A	403	LEU	0	-0.025	-0.006	15.043	0.077	0.077	0.000	0.000	0.000	0.000
62	A	404	LEU	0	-0.015	-0.007	13.918	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	405	ASP	-1	-0.810	-0.884	14.467	-0.170	-0.170	0.000	0.000	0.000	0.000
64	A	406	LEU	0	0.005	-0.009	14.549	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	407	GLY	0	0.054	0.033	16.860	0.041	0.041	0.000	0.000	0.000	0.000
66	A	408	ASN	0	-0.069	-0.060	18.155	0.015	0.015	0.000	0.000	0.000	0.000
67	A	409	ASN	0	-0.031	-0.012	15.692	0.059	0.059	0.000	0.000	0.000	0.000
68	A	410	ASN	0	-0.013	-0.019	19.706	0.015	0.015	0.000	0.000	0.000	0.000
69	A	411	ILE	0	0.003	0.007	18.289	0.005	0.005	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.042	0.028	22.277	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	413	THR	0	-0.067	-0.039	24.534	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	414	VAL	0	0.036	0.007	22.519	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	415	GLU	-1	-0.826	-0.874	22.826	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.049	0.021	24.654	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	417	ASN	0	-0.021	-0.023	25.365	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	418	THR	0	-0.022	-0.023	19.510	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	419	PHE	0	0.068	0.020	18.505	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	420	LYS	1	0.826	0.912	21.076	0.132	0.132	0.000	0.000	0.000	0.000
79	A	421	ASN	0	-0.025	-0.025	18.818	0.000	0.000	0.000	0.000	0.000	0.000
80	A	422	LEU	0	0.013	0.024	16.099	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	423	LEU	0	0.016	0.007	19.382	0.018	0.018	0.000	0.000	0.000	0.000
82	A	424	ASP	-1	-0.811	-0.902	18.247	-0.423	-0.423	0.000	0.000	0.000	0.000
83	A	425	LEU	0	-0.062	-0.011	17.523	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	426	ARG	1	0.822	0.887	20.117	0.329	0.329	0.000	0.000	0.000	0.000
85	A	427	TRP	0	0.022	-0.002	19.370	0.025	0.025	0.000	0.000	0.000	0.000
86	A	428	LEU	0	0.002	0.001	19.226	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	429	TYR	0	0.013	0.017	19.003	0.025	0.025	0.000	0.000	0.000	0.000
88	A	430	MET	0	0.000	-0.014	19.410	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	431	ASP	-1	-0.714	-0.811	21.765	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	432	SER	0	-0.036	-0.019	22.533	0.005	0.005	0.000	0.000	0.000	0.000
91	A	433	ASN	0	-0.063	-0.035	20.310	0.025	0.025	0.000	0.000	0.000	0.000
92	A	434	TYR	0	0.000	-0.001	24.300	0.008	0.008	0.000	0.000	0.000	0.000
93	A	435	LEU	0	-0.013	-0.010	24.324	0.003	0.003	0.000	0.000	0.000	0.000
94	A	436	ASP	-1	-0.797	-0.876	27.892	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	437	THR	0	-0.018	-0.019	30.971	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	438	LEU	0	-0.045	-0.001	28.433	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	439	SER	0	0.008	-0.027	30.891	0.005	0.005	0.000	0.000	0.000	0.000
98	A	440	ARG	1	1.005	1.016	30.585	0.086	0.086	0.000	0.000	0.000	0.000
99	A	441	GLU	-1	-0.864	-0.933	30.171	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	442	LYS	1	0.862	0.931	26.686	0.049	0.049	0.000	0.000	0.000	0.000
101	A	443	PHE	0	0.067	0.031	25.248	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	444	ALA	0	0.005	0.008	26.637	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	445	GLY	0	-0.030	-0.032	25.015	0.001	0.001	0.000	0.000	0.000	0.000
104	A	446	LEU	0	0.028	0.051	21.402	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	447	GLN	0	-0.007	-0.025	25.024	0.010	0.010	0.000	0.000	0.000	0.000
106	A	448	ASN	0	-0.049	-0.021	24.258	0.034	0.034	0.000	0.000	0.000	0.000
107	A	449	LEU	0	0.004	0.022	22.793	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	450	GLU	-1	-0.767	-0.841	25.218	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	451	TYR	0	-0.052	-0.022	22.811	0.023	0.023	0.000	0.000	0.000	0.000
110	A	452	LEU	0	0.032	0.009	24.530	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	453	ASN	0	-0.044	-0.033	24.239	0.025	0.025	0.000	0.000	0.000	0.000
112	A	454	VAL	0	0.007	0.003	24.268	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	455	GLU	-1	-0.776	-0.855	26.557	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	456	TYR	0	0.013	-0.011	27.031	0.004	0.004	0.000	0.000	0.000	0.000
115	A	457	ASN	0	-0.052	-0.024	25.194	0.009	0.009	0.000	0.000	0.000	0.000
116	A	458	ALA	0	0.010	0.002	28.918	0.005	0.005	0.000	0.000	0.000	0.000
117	A	459	ILE	0	0.005	0.005	29.205	0.002	0.002	0.000	0.000	0.000	0.000
118	A	460	GLN	0	-0.037	-0.023	32.729	0.002	0.002	0.000	0.000	0.000	0.000
119	A	461	LEU	0	-0.027	-0.015	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	462	ILE	0	0.018	0.007	33.695	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	463	LEU	0	0.014	0.006	35.499	0.003	0.003	0.000	0.000	0.000	0.000
122	A	464	PRO	0	0.073	0.024	37.111	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	465	GLY	0	0.042	0.036	37.693	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	466	THR	0	-0.060	-0.055	31.894	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	467	PHE	0	0.067	0.011	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	468	ASN	0	0.038	0.025	32.823	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	469	ALA	0	-0.075	-0.026	29.276	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	470	MET	0	-0.065	-0.019	27.241	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	471	PRO	0	0.054	0.017	29.968	0.000	0.000	0.000	0.000	0.000	0.000
130	A	472	LYS	1	0.837	0.913	28.805	0.195	0.195	0.000	0.000	0.000	0.000
131	A	473	LEU	0	-0.014	0.011	28.364	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	474	ARG	1	0.831	0.896	28.805	0.190	0.190	0.000	0.000	0.000	0.000
133	A	475	ILE	0	0.008	0.008	28.844	0.009	0.009	0.000	0.000	0.000	0.000
134	A	476	LEU	0	0.013	0.012	29.110	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	477	ILE	0	-0.032	-0.012	28.230	0.010	0.010	0.000	0.000	0.000	0.000
136	A	478	LEU	0	0.029	0.001	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	479	ASN	0	-0.004	-0.018	30.781	0.001	0.001	0.000	0.000	0.000	0.000
138	A	480	ASN	0	-0.005	0.006	31.333	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	481	ASN	0	-0.036	-0.011	30.073	0.005	0.005	0.000	0.000	0.000	0.000
140	A	482	LEU	0	-0.008	-0.011	33.643	0.005	0.005	0.000	0.000	0.000	0.000
141	A	483	LEU	0	-0.018	0.012	34.736	0.002	0.002	0.000	0.000	0.000	0.000
142	A	484	ARG	1	0.959	0.973	38.068	0.017	0.017	0.000	0.000	0.000	0.000
143	A	485	SER	0	-0.021	-0.008	41.197	0.000	0.000	0.000	0.000	0.000	0.000
144	A	486	LEU	0	0.025	0.009	37.866	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	487	PRO	0	-0.045	-0.008	39.752	0.003	0.003	0.000	0.000	0.000	0.000
146	A	488	VAL	0	0.058	0.013	42.363	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	489	ASP	-1	-0.882	-0.928	42.600	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	490	VAL	0	-0.114	-0.045	37.024	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	491	PHE	0	0.007	-0.018	35.698	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	492	ALA	0	0.038	0.034	39.005	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	493	GLY	0	-0.058	-0.022	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	494	VAL	0	-0.038	-0.019	33.447	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	495	SER	0	-0.022	-0.016	35.448	0.008	0.008	0.000	0.000	0.000	0.000
154	A	496	LEU	0	-0.038	-0.004	33.366	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	497	SER	0	0.035	0.020	33.927	0.004	0.004	0.000	0.000	0.000	0.000
156	A	498	LYS	1	0.867	0.917	32.639	0.105	0.105	0.000	0.000	0.000	0.000
157	A	499	LEU	0	0.017	0.019	33.739	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	500	SER	0	-0.023	-0.007	32.627	0.003	0.003	0.000	0.000	0.000	0.000
159	A	501	LEU	0	0.033	0.003	33.999	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	502	HIS	0	0.030	0.028	33.488	0.005	0.005	0.000	0.000	0.000	0.000
161	A	503	ASN	0	-0.064	-0.039	34.755	0.001	0.001	0.000	0.000	0.000	0.000
162	A	504	ASN	0	-0.038	-0.014	35.150	0.002	0.002	0.000	0.000	0.000	0.000
163	A	505	TYR	0	0.000	-0.019	37.579	0.005	0.005	0.000	0.000	0.000	0.000
164	A	506	PHE	0	-0.026	-0.003	38.631	0.002	0.002	0.000	0.000	0.000	0.000
165	A	507	MET	0	0.019	0.013	43.484	0.001	0.001	0.000	0.000	0.000	0.000
166	A	508	TYR	0	-0.003	-0.019	46.811	0.000	0.000	0.000	0.000	0.000	0.000
167	A	509	LEU	0	0.022	0.012	42.496	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	510	PRO	0	-0.016	0.005	45.564	0.001	0.001	0.000	0.000	0.000	0.000
169	A	511	VAL	0	0.059	0.015	46.945	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	512	ALA	0	-0.019	-0.011	48.066	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	513	GLY	0	0.017	-0.003	47.114	0.001	0.001	0.000	0.000	0.000	0.000
172	A	514	VAL	0	-0.059	-0.024	42.494	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	515	LEU	0	-0.011	-0.011	43.014	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	516	ASP	-1	-0.809	-0.897	45.152	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	517	GLN	0	-0.041	-0.048	43.340	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	518	LEU	0	-0.057	0.003	39.751	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	519	THR	0	0.032	0.015	41.979	0.002	0.002	0.000	0.000	0.000	0.000
178	A	520	SER	0	-0.065	-0.054	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	521	ILE	0	-0.038	0.003	39.051	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	522	ILE	0	-0.026	-0.014	37.438	0.002	0.002	0.000	0.000	0.000	0.000
181	A	523	GLN	0	0.017	-0.001	36.140	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	524	ILE	0	0.023	0.004	37.660	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	525	ASP	-1	-0.805	-0.896	36.909	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	526	LEU	0	0.046	0.011	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	527	HIS	0	0.042	0.003	36.871	0.008	0.008	0.000	0.000	0.000	0.000
186	A	528	GLY	0	0.006	-0.003	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	529	ASN	0	-0.021	0.001	39.582	0.002	0.002	0.000	0.000	0.000	0.000
188	A	530	PRO	0	0.007	0.012	42.736	0.001	0.001	0.000	0.000	0.000	0.000
189	A	531	TRP	0	-0.014	-0.003	42.985	0.001	0.001	0.000	0.000	0.000	0.000
190	A	532	GLU	-1	-0.822	-0.866	48.141	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	533	CYS	0	-0.076	-0.026	48.073	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	534	SER	0	0.022	-0.019	54.732	0.002	0.002	0.000	0.000	0.000	0.000
193	A	535	CYS	0	-0.096	-0.066	55.918	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	536	THR	0	-0.005	-0.007	52.897	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	537	ILE	0	0.005	0.018	49.307	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	538	VAL	0	0.006	0.018	52.736	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	539	PRO	0	-0.033	-0.023	52.492	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	540	PHE	0	0.023	0.005	45.120	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	541	LYS	1	0.819	0.890	49.898	0.028	0.028	0.000	0.000	0.000	0.000
200	A	542	GLN	0	0.046	0.021	52.076	0.000	0.000	0.000	0.000	0.000	0.000
201	A	543	TRP	0	-0.062	-0.039	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	544	ALA	0	0.044	0.008	48.064	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	545	GLU	-1	-0.848	-0.917	49.023	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	546	ARG	1	0.857	0.935	51.354	0.045	0.045	0.000	0.000	0.000	0.000
205	A	547	LEU	0	-0.037	0.009	45.050	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	548	GLY	0	-0.007	-0.011	46.869	0.001	0.001	0.000	0.000	0.000	0.000
207	A	549	SER	0	-0.041	-0.053	47.440	0.000	0.000	0.000	0.000	0.000	0.000
208	A	550	GLU	-1	-0.871	-0.913	43.389	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	551	VAL	0	-0.063	-0.009	41.252	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	552	LEU	0	0.018	0.005	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	553	MET	0	-0.069	-0.036	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	554	SER	0	-0.008	-0.001	40.951	0.002	0.002	0.000	0.000	0.000	0.000
213	A	555	ASP	-1	-0.820	-0.884	42.939	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	556	LEU	0	-0.029	-0.008	44.134	0.000	0.000	0.000	0.000	0.000	0.000
215	A	557	LYS	1	0.817	0.888	46.995	0.030	0.030	0.000	0.000	0.000	0.000
216	A	559	GLU	-1	-0.896	-0.942	47.687	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	560	THR	0	-0.063	-0.054	50.030	0.002	0.002	0.000	0.000	0.000	0.000
218	A	561	PRO	0	0.092	0.036	53.209	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	562	VAL	0	0.046	0.019	55.635	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	563	ASN	0	-0.036	-0.004	56.683	0.001	0.001	0.000	0.000	0.000	0.000
221	A	564	PHE	0	-0.013	-0.028	55.583	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	565	PHE	0	0.003	0.018	49.544	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	566	ARG	1	0.911	0.957	46.812	0.012	0.012	0.000	0.000	0.000	0.000
224	A	567	LYS	1	0.883	0.949	50.886	0.015	0.015	0.000	0.000	0.000	0.000
225	A	568	ASP	-1	-0.817	-0.922	51.076	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	569	PHE	0	0.035	0.000	48.366	0.001	0.001	0.000	0.000	0.000	0.000
227	A	570	MET	0	-0.022	-0.002	49.606	0.000	0.000	0.000	0.000	0.000	0.000
228	A	571	LEU	0	-0.066	-0.024	52.878	0.000	0.000	0.000	0.000	0.000	0.000
229	A	572	LEU	0	-0.035	-0.004	56.067	0.001	0.001	0.000	0.000	0.000	0.000
230	A	573	SER	0	-0.005	-0.023	58.014	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	574	ASN	0	0.007	-0.024	58.537	0.000	0.000	0.000	0.000	0.000	0.000
232	A	575	ASP	-1	-0.878	-0.922	60.550	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	576	GLU	-1	-0.912	-0.956	60.689	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	577	ILE	0	-0.034	-0.014	55.828	0.001	0.001	0.000	0.000	0.000	0.000
235	A	579	PRO	0	-0.004	0.022	61.778	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:342:PRO)