FMO DATABASE

FMODB ID: VK2M1

Calculation Name: 2C0L-A-Xray372

Preferred Name: Non-specific lipid-transfer protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C0L

Chain ID: A

ChEMBL ID: CHEMBL5950

UniProt ID: P22307

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4121146.654926
FMO2-HF: Nuclear repulsion	4006769.006405
FMO2-HF: Total energy	-114377.648521
FMO2-MP2: Total energy	-114710.149878

3D Structure Molmil

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:335:HIS)

Summations of interaction energy for fragment #1(A:335:HIS)

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.
-194.918	-211.473	61.823	-23.464	-21.807	-0.155

Interaction energy analysis for fragmet #1(A:335:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.895

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	337	GLN	0	0.045	0.021	3.134	2.734	5.108	0.003	-1.121	-1.256	0.001
4	A	338	PRO	0	-0.019	0.002	2.786	-3.956	-2.570	0.194	-0.368	-1.212	-0.002
5	A	339	PHE	0	0.100	0.044	3.801	-0.525	-0.363	0.005	0.002	-0.168	0.000
6	A	340	GLU	-1	-0.846	-0.930	7.521	-24.958	-24.958	0.000	0.000	0.000	0.000
7	A	341	GLU	-1	-0.868	-0.922	1.509	-121.204	-142.632	44.863	-15.286	-8.149	-0.127
8	A	342	GLY	0	0.025	0.001	5.652	0.821	0.821	0.000	0.000	0.000	0.000
9	A	343	LEU	0	0.007	0.002	7.208	2.698	2.698	0.000	0.000	0.000	0.000
10	A	344	ARG	1	0.898	0.956	6.016	38.621	38.621	0.000	0.000	0.000	0.000
11	A	345	ARG	1	0.894	0.961	3.327	52.659	52.918	0.003	-0.057	-0.205	0.000
12	A	346	LEU	0	0.023	0.012	9.291	1.901	1.901	0.000	0.000	0.000	0.000
13	A	347	GLN	0	-0.045	-0.013	12.262	2.721	2.721	0.000	0.000	0.000	0.000
14	A	348	GLU	-1	-0.988	-0.992	10.360	-27.589	-27.589	0.000	0.000	0.000	0.000
15	A	349	GLY	0	0.025	0.023	13.931	0.679	0.679	0.000	0.000	0.000	0.000
16	A	350	ASP	-1	-0.881	-0.927	9.672	-28.146	-28.146	0.000	0.000	0.000	0.000
17	A	351	LEU	0	0.015	0.001	11.132	-2.208	-2.208	0.000	0.000	0.000	0.000
18	A	352	PRO	0	0.007	0.010	12.109	-1.328	-1.328	0.000	0.000	0.000	0.000
19	A	353	ASN	0	0.027	-0.040	7.070	-3.675	-3.675	0.000	0.000	0.000	0.000
20	A	354	ALA	0	0.000	0.004	7.580	-4.629	-4.629	0.000	0.000	0.000	0.000
21	A	355	VAL	0	-0.023	-0.010	9.078	-0.991	-0.991	0.000	0.000	0.000	0.000
22	A	356	LEU	0	0.026	0.017	8.287	-0.506	-0.506	0.000	0.000	0.000	0.000
23	A	357	LEU	0	-0.053	-0.008	2.358	-5.120	-3.851	0.748	-0.508	-1.511	-0.004
24	A	358	PHE	0	-0.023	-0.012	6.053	-0.478	-0.478	0.000	0.000	0.000	0.000
25	A	359	GLU	-1	-0.918	-0.963	8.845	-22.203	-22.203	0.000	0.000	0.000	0.000
26	A	360	ALA	0	-0.016	-0.007	4.071	0.286	0.402	-0.001	-0.013	-0.103	0.000
27	A	361	ALA	0	-0.067	-0.038	6.200	0.476	0.476	0.000	0.000	0.000	0.000
28	A	362	VAL	0	0.002	0.005	7.461	1.656	1.656	0.000	0.000	0.000	0.000
29	A	363	GLN	0	-0.016	-0.007	8.024	-0.650	-0.650	0.000	0.000	0.000	0.000
30	A	364	GLN	0	-0.098	-0.046	3.682	0.945	1.053	0.000	-0.038	-0.070	0.000
31	A	365	ASP	-1	-0.860	-0.941	8.527	-18.437	-18.437	0.000	0.000	0.000	0.000
32	A	366	PRO	0	0.010	0.015	11.367	0.199	0.199	0.000	0.000	0.000	0.000
33	A	367	LYS	1	0.911	0.948	14.074	14.830	14.830	0.000	0.000	0.000	0.000
34	A	368	HIS	0	0.078	0.052	10.274	1.973	1.973	0.000	0.000	0.000	0.000
35	A	369	MET	0	-0.004	0.009	14.145	-0.497	-0.497	0.000	0.000	0.000	0.000
36	A	370	GLU	-1	-0.859	-0.950	14.562	-18.164	-18.164	0.000	0.000	0.000	0.000
37	A	371	ALA	0	0.011	0.010	10.891	-0.415	-0.415	0.000	0.000	0.000	0.000
38	A	372	TRP	0	0.006	-0.012	12.593	-0.329	-0.329	0.000	0.000	0.000	0.000
39	A	373	GLN	0	0.054	0.031	15.322	0.855	0.855	0.000	0.000	0.000	0.000
40	A	374	TYR	0	-0.017	-0.009	13.413	0.598	0.598	0.000	0.000	0.000	0.000
41	A	375	LEU	0	-0.009	0.040	12.234	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	376	GLY	0	0.008	-0.014	14.425	0.498	0.498	0.000	0.000	0.000	0.000
43	A	377	THR	0	-0.030	-0.033	17.775	0.182	0.182	0.000	0.000	0.000	0.000
44	A	378	THR	0	0.047	-0.008	13.197	0.340	0.340	0.000	0.000	0.000	0.000
45	A	379	GLN	0	0.073	0.026	15.701	0.306	0.306	0.000	0.000	0.000	0.000
46	A	380	ALA	0	-0.009	0.008	17.773	0.644	0.644	0.000	0.000	0.000	0.000
47	A	381	GLU	-1	-0.919	-0.975	18.201	-16.193	-16.193	0.000	0.000	0.000	0.000
48	A	382	ASN	0	-0.003	0.000	16.283	0.313	0.313	0.000	0.000	0.000	0.000
49	A	383	GLU	-1	-0.824	-0.908	18.720	-12.377	-12.377	0.000	0.000	0.000	0.000
50	A	384	GLN	0	-0.008	0.025	18.518	0.988	0.988	0.000	0.000	0.000	0.000
51	A	385	GLU	-1	-0.680	-0.795	21.259	-12.747	-12.747	0.000	0.000	0.000	0.000
52	A	386	LEU	0	0.039	0.014	23.840	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	387	LEU	0	-0.003	-0.007	17.730	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	388	ALA	0	0.009	0.013	19.410	-0.466	-0.466	0.000	0.000	0.000	0.000
55	A	389	ILE	0	0.018	0.005	20.489	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	390	SER	0	-0.083	-0.038	20.107	0.263	0.263	0.000	0.000	0.000	0.000
57	A	391	ALA	0	0.034	0.022	17.029	0.125	0.125	0.000	0.000	0.000	0.000
58	A	392	LEU	0	0.017	0.020	18.779	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	393	ARG	1	0.934	0.967	21.159	12.299	12.299	0.000	0.000	0.000	0.000
60	A	394	ARG	1	0.885	0.956	17.835	14.919	14.919	0.000	0.000	0.000	0.000
61	A	395	CYS	0	-0.077	-0.028	18.740	0.298	0.298	0.000	0.000	0.000	0.000
62	A	396	LEU	0	0.014	-0.012	20.045	0.224	0.224	0.000	0.000	0.000	0.000
63	A	397	GLU	-1	-0.928	-0.959	22.912	-11.904	-11.904	0.000	0.000	0.000	0.000
64	A	398	LEU	0	-0.155	-0.055	17.675	0.298	0.298	0.000	0.000	0.000	0.000
65	A	399	LYS	1	0.857	0.917	22.115	12.327	12.327	0.000	0.000	0.000	0.000
66	A	400	PRO	0	0.040	0.027	24.185	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	401	ASP	-1	-0.838	-0.914	27.093	-11.037	-11.037	0.000	0.000	0.000	0.000
68	A	402	ASN	0	-0.052	-0.051	20.310	0.269	0.269	0.000	0.000	0.000	0.000
69	A	403	GLN	0	0.082	0.023	24.673	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	404	THR	0	0.028	0.022	21.249	0.158	0.158	0.000	0.000	0.000	0.000
71	A	405	ALA	0	0.010	-0.010	21.524	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	406	LEU	0	-0.020	0.005	23.080	0.158	0.158	0.000	0.000	0.000	0.000
73	A	407	MET	0	0.020	0.024	26.605	0.279	0.279	0.000	0.000	0.000	0.000
74	A	408	ALA	0	-0.002	-0.007	23.079	0.189	0.189	0.000	0.000	0.000	0.000
75	A	409	LEU	0	-0.001	0.005	24.969	0.058	0.058	0.000	0.000	0.000	0.000
76	A	410	ALA	0	0.033	0.012	26.179	0.262	0.262	0.000	0.000	0.000	0.000
77	A	411	VAL	0	-0.028	-0.010	27.008	0.323	0.323	0.000	0.000	0.000	0.000
78	A	412	SER	0	-0.014	-0.049	25.052	0.001	0.001	0.000	0.000	0.000	0.000
79	A	413	PHE	0	-0.028	-0.026	27.487	0.114	0.114	0.000	0.000	0.000	0.000
80	A	414	THR	0	-0.019	-0.025	30.484	0.429	0.429	0.000	0.000	0.000	0.000
81	A	415	ASN	0	-0.062	-0.030	27.555	0.583	0.583	0.000	0.000	0.000	0.000
82	A	416	GLU	-1	-0.939	-0.953	29.236	-10.661	-10.661	0.000	0.000	0.000	0.000
83	A	417	SER	0	-0.040	-0.014	32.037	0.357	0.357	0.000	0.000	0.000	0.000
84	A	418	LEU	0	-0.078	-0.024	31.345	0.271	0.271	0.000	0.000	0.000	0.000
85	A	419	GLN	0	0.090	0.023	34.749	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	420	ARG	1	0.877	0.958	37.066	7.758	7.758	0.000	0.000	0.000	0.000
87	A	421	GLN	0	0.075	0.015	32.837	0.162	0.162	0.000	0.000	0.000	0.000
88	A	422	ALA	0	0.044	0.029	32.563	-0.214	-0.214	0.000	0.000	0.000	0.000
89	A	423	CYS	0	-0.032	-0.010	33.625	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	424	GLU	-1	-0.930	-0.975	34.863	-8.537	-8.537	0.000	0.000	0.000	0.000
91	A	425	ILE	0	0.009	0.013	28.968	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	426	LEU	0	0.018	0.013	31.930	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	427	ARG	1	0.903	0.961	33.860	7.915	7.915	0.000	0.000	0.000	0.000
94	A	428	ASP	-1	-0.919	-0.983	31.936	-9.145	-9.145	0.000	0.000	0.000	0.000
95	A	429	TRP	0	0.005	-0.004	28.872	0.093	0.093	0.000	0.000	0.000	0.000
96	A	430	LEU	0	-0.020	0.005	31.846	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	431	ARG	1	0.880	0.943	34.377	8.901	8.901	0.000	0.000	0.000	0.000
98	A	432	TYR	0	-0.020	-0.011	30.581	0.081	0.081	0.000	0.000	0.000	0.000
99	A	433	THR	0	0.021	0.022	31.384	-0.374	-0.374	0.000	0.000	0.000	0.000
100	A	434	PRO	0	-0.063	-0.043	31.993	0.317	0.317	0.000	0.000	0.000	0.000
101	A	435	ALA	0	-0.004	0.007	34.967	0.233	0.233	0.000	0.000	0.000	0.000
102	A	436	TYR	0	-0.030	-0.080	35.187	0.383	0.383	0.000	0.000	0.000	0.000
103	A	437	ALA	0	-0.025	-0.001	36.353	0.134	0.134	0.000	0.000	0.000	0.000
104	A	438	HIS	0	-0.028	-0.012	38.115	0.021	0.021	0.000	0.000	0.000	0.000
105	A	439	LEU	0	-0.035	0.006	40.492	0.193	0.193	0.000	0.000	0.000	0.000
106	A	440	VAL	0	-0.069	-0.023	38.557	0.189	0.189	0.000	0.000	0.000	0.000
107	A	454	PRO	0	0.019	0.002	49.224	0.012	0.012	0.000	0.000	0.000	0.000
108	A	455	SER	0	0.038	-0.002	48.880	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	456	LYS	1	0.999	0.993	50.134	5.922	5.922	0.000	0.000	0.000	0.000
110	A	457	ARG	1	1.031	1.026	42.631	7.109	7.109	0.000	0.000	0.000	0.000
111	A	458	ILE	0	-0.043	-0.010	45.076	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	459	LEU	0	0.035	0.009	45.777	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	460	GLY	0	0.039	0.028	47.158	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	461	SER	0	-0.027	-0.025	41.685	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	462	LEU	0	0.029	0.001	42.155	-0.180	-0.180	0.000	0.000	0.000	0.000
116	A	463	LEU	0	-0.044	-0.005	44.458	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	464	SER	0	0.044	0.022	41.980	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	465	ASP	-1	-0.862	-0.936	43.210	-6.987	-6.987	0.000	0.000	0.000	0.000
119	A	466	SER	0	-0.083	-0.043	45.769	0.101	0.101	0.000	0.000	0.000	0.000
120	A	467	LEU	0	-0.028	-0.007	38.910	0.014	0.014	0.000	0.000	0.000	0.000
121	A	468	PHE	0	0.031	0.013	39.961	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	469	LEU	0	-0.023	-0.009	42.344	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	470	GLU	-1	-0.885	-0.954	42.937	-7.291	-7.291	0.000	0.000	0.000	0.000
124	A	471	VAL	0	0.009	-0.003	37.757	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	472	LYS	1	0.991	1.009	40.756	6.979	6.979	0.000	0.000	0.000	0.000
126	A	473	GLU	-1	-0.968	-0.994	41.950	-6.649	-6.649	0.000	0.000	0.000	0.000
127	A	474	LEU	0	-0.058	-0.020	40.516	0.048	0.048	0.000	0.000	0.000	0.000
128	A	475	PHE	0	0.040	0.008	34.379	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	476	LEU	0	-0.041	-0.021	40.282	0.025	0.025	0.000	0.000	0.000	0.000
130	A	477	ALA	0	-0.085	-0.043	43.479	0.112	0.112	0.000	0.000	0.000	0.000
131	A	478	ALA	0	0.023	0.004	39.140	0.064	0.064	0.000	0.000	0.000	0.000
132	A	479	VAL	0	-0.008	-0.003	39.810	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	480	ARG	1	0.922	0.954	41.789	6.881	6.881	0.000	0.000	0.000	0.000
134	A	481	LEU	0	-0.053	-0.013	41.151	0.172	0.172	0.000	0.000	0.000	0.000
135	A	482	ASP	-1	-0.782	-0.826	42.256	-7.301	-7.301	0.000	0.000	0.000	0.000
136	A	483	PRO	0	-0.048	-0.005	42.860	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	484	THR	0	-0.133	-0.103	44.485	0.005	0.005	0.000	0.000	0.000	0.000
138	A	485	SER	0	-0.046	-0.046	39.194	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	486	ILE	0	-0.012	-0.002	36.072	0.017	0.017	0.000	0.000	0.000	0.000
140	A	487	ASP	-1	-0.747	-0.840	33.586	-9.604	-9.604	0.000	0.000	0.000	0.000
141	A	488	PRO	0	-0.003	-0.021	31.031	0.079	0.079	0.000	0.000	0.000	0.000
142	A	489	ASP	-1	-0.858	-0.936	28.863	-11.145	-11.145	0.000	0.000	0.000	0.000
143	A	490	VAL	0	-0.003	-0.001	31.615	0.034	0.034	0.000	0.000	0.000	0.000
144	A	491	GLN	0	-0.005	-0.007	34.972	0.156	0.156	0.000	0.000	0.000	0.000
145	A	492	CYS	0	-0.017	0.005	30.217	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	493	GLY	0	0.011	-0.005	32.812	0.004	0.004	0.000	0.000	0.000	0.000
147	A	494	LEU	0	-0.029	-0.011	33.967	0.174	0.174	0.000	0.000	0.000	0.000
148	A	495	GLY	0	0.048	0.015	35.580	0.200	0.200	0.000	0.000	0.000	0.000
149	A	496	VAL	0	-0.023	0.001	31.415	0.027	0.027	0.000	0.000	0.000	0.000
150	A	497	LEU	0	0.015	0.001	34.609	0.136	0.136	0.000	0.000	0.000	0.000
151	A	498	PHE	0	-0.004	-0.018	37.911	0.248	0.248	0.000	0.000	0.000	0.000
152	A	499	ASN	0	-0.068	-0.049	35.684	0.126	0.126	0.000	0.000	0.000	0.000
153	A	500	LEU	0	-0.070	-0.021	35.412	0.097	0.097	0.000	0.000	0.000	0.000
154	A	501	SER	0	-0.063	-0.047	38.881	0.064	0.064	0.000	0.000	0.000	0.000
155	A	502	GLY	0	0.033	0.026	41.182	0.182	0.182	0.000	0.000	0.000	0.000
156	A	503	GLU	-1	-0.856	-0.900	42.477	-6.944	-6.944	0.000	0.000	0.000	0.000
157	A	504	TYR	0	0.064	0.003	38.114	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	505	ASP	-1	-0.868	-0.942	40.657	-7.243	-7.243	0.000	0.000	0.000	0.000
159	A	506	LYS	1	0.854	0.936	42.512	6.921	6.921	0.000	0.000	0.000	0.000
160	A	507	ALA	0	-0.002	0.000	37.266	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	508	VAL	0	0.015	0.010	37.638	-0.257	-0.257	0.000	0.000	0.000	0.000
162	A	509	ASP	-1	-0.887	-0.922	38.257	-7.636	-7.636	0.000	0.000	0.000	0.000
163	A	510	CYS	0	-0.071	-0.018	37.182	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	511	PHE	0	0.014	-0.014	31.892	-0.278	-0.278	0.000	0.000	0.000	0.000
165	A	512	THR	0	-0.024	-0.026	34.207	-0.247	-0.247	0.000	0.000	0.000	0.000
166	A	513	ALA	0	-0.007	0.004	36.486	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	514	ALA	0	0.006	0.011	32.261	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	515	LEU	0	-0.031	-0.019	30.410	-0.251	-0.251	0.000	0.000	0.000	0.000
169	A	516	SER	0	-0.097	-0.060	32.907	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	517	VAL	0	-0.016	0.004	32.026	0.016	0.016	0.000	0.000	0.000	0.000
171	A	518	ARG	1	0.823	0.911	27.056	11.256	11.256	0.000	0.000	0.000	0.000
172	A	519	PRO	0	0.063	0.037	29.460	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	520	ASN	0	-0.016	-0.022	25.822	0.081	0.081	0.000	0.000	0.000	0.000
174	A	521	ASP	-1	-0.802	-0.898	24.883	-13.029	-13.029	0.000	0.000	0.000	0.000
175	A	522	TYR	0	0.046	0.005	18.469	0.528	0.528	0.000	0.000	0.000	0.000
176	A	523	LEU	0	0.001	0.004	21.117	0.335	0.335	0.000	0.000	0.000	0.000
177	A	524	LEU	0	-0.058	-0.028	25.082	0.341	0.341	0.000	0.000	0.000	0.000
178	A	525	TRP	0	0.021	0.014	27.643	0.540	0.540	0.000	0.000	0.000	0.000
179	A	526	ASN	0	0.077	0.055	26.421	0.273	0.273	0.000	0.000	0.000	0.000
180	A	527	LYS	1	0.888	0.965	25.892	11.985	11.985	0.000	0.000	0.000	0.000
181	A	528	LEU	0	0.024	0.032	30.493	0.293	0.293	0.000	0.000	0.000	0.000
182	A	529	GLY	0	0.045	0.001	31.890	0.298	0.298	0.000	0.000	0.000	0.000
183	A	530	ALA	0	0.009	-0.004	30.954	0.225	0.225	0.000	0.000	0.000	0.000
184	A	531	THR	0	-0.003	-0.013	32.943	0.278	0.278	0.000	0.000	0.000	0.000
185	A	532	LEU	0	-0.004	0.009	35.905	0.270	0.270	0.000	0.000	0.000	0.000
186	A	533	ALA	0	-0.014	-0.007	35.004	0.220	0.220	0.000	0.000	0.000	0.000
187	A	534	ASN	0	-0.026	-0.010	34.582	0.199	0.199	0.000	0.000	0.000	0.000
188	A	535	GLY	0	-0.044	-0.014	38.081	0.205	0.205	0.000	0.000	0.000	0.000
189	A	536	ASN	0	-0.091	-0.050	40.245	0.249	0.249	0.000	0.000	0.000	0.000
190	A	537	GLN	0	-0.007	0.004	40.238	0.152	0.152	0.000	0.000	0.000	0.000
191	A	538	SER	0	0.019	-0.015	38.015	-0.228	-0.228	0.000	0.000	0.000	0.000
192	A	539	GLU	-1	-0.915	-0.944	37.562	-8.171	-8.171	0.000	0.000	0.000	0.000
193	A	540	GLU	-1	-0.877	-0.953	38.158	-7.875	-7.875	0.000	0.000	0.000	0.000
194	A	541	ALA	0	-0.039	-0.015	34.921	-0.248	-0.248	0.000	0.000	0.000	0.000
195	A	542	VAL	0	0.017	0.001	33.462	-0.412	-0.412	0.000	0.000	0.000	0.000
196	A	543	ALA	0	-0.005	-0.001	32.808	-0.329	-0.329	0.000	0.000	0.000	0.000
197	A	544	ALA	0	-0.007	0.009	32.373	-0.219	-0.219	0.000	0.000	0.000	0.000
198	A	545	TYR	0	0.014	-0.003	29.077	-0.441	-0.441	0.000	0.000	0.000	0.000
199	A	546	ARG	1	0.926	0.972	28.141	9.351	9.351	0.000	0.000	0.000	0.000
200	A	547	ARG	1	0.973	1.009	28.396	9.592	9.592	0.000	0.000	0.000	0.000
201	A	548	ALA	0	0.006	-0.007	25.589	-0.362	-0.362	0.000	0.000	0.000	0.000
202	A	549	LEU	0	-0.040	-0.024	23.430	-0.573	-0.573	0.000	0.000	0.000	0.000
203	A	550	GLU	-1	-1.006	-0.994	23.795	-10.914	-10.914	0.000	0.000	0.000	0.000
204	A	551	LEU	0	-0.085	-0.039	24.074	-0.318	-0.318	0.000	0.000	0.000	0.000
205	A	552	GLN	0	0.017	0.006	17.130	-0.690	-0.690	0.000	0.000	0.000	0.000
206	A	553	PRO	0	0.036	0.028	19.592	0.145	0.145	0.000	0.000	0.000	0.000
207	A	554	GLY	0	0.028	0.004	17.123	0.175	0.175	0.000	0.000	0.000	0.000
208	A	555	TYR	0	-0.060	-0.019	17.988	-0.345	-0.345	0.000	0.000	0.000	0.000
209	A	556	ILE	0	0.000	-0.007	17.803	0.907	0.907	0.000	0.000	0.000	0.000
210	A	557	ARG	1	0.808	0.893	20.833	13.411	13.411	0.000	0.000	0.000	0.000
211	A	558	SER	0	-0.001	-0.017	23.440	0.709	0.709	0.000	0.000	0.000	0.000
212	A	559	ARG	1	0.876	0.964	22.066	13.834	13.834	0.000	0.000	0.000	0.000
213	A	560	TYR	0	-0.037	-0.032	24.996	0.412	0.412	0.000	0.000	0.000	0.000
214	A	561	ASN	0	0.003	-0.012	26.629	0.578	0.578	0.000	0.000	0.000	0.000
215	A	562	LEU	0	-0.023	-0.001	28.334	0.445	0.445	0.000	0.000	0.000	0.000
216	A	563	GLY	0	0.052	0.023	29.132	0.356	0.356	0.000	0.000	0.000	0.000
217	A	564	ILE	0	0.013	-0.003	30.612	0.381	0.381	0.000	0.000	0.000	0.000
218	A	565	SER	0	0.008	-0.011	33.003	0.396	0.396	0.000	0.000	0.000	0.000
219	A	566	CYS	0	-0.035	-0.003	32.822	0.271	0.271	0.000	0.000	0.000	0.000
220	A	567	ILE	0	-0.058	-0.024	34.191	0.256	0.256	0.000	0.000	0.000	0.000
221	A	568	ASN	0	-0.033	-0.018	36.796	0.329	0.329	0.000	0.000	0.000	0.000
222	A	569	LEU	0	-0.019	0.001	37.452	0.227	0.227	0.000	0.000	0.000	0.000
223	A	570	GLY	0	-0.006	0.002	40.043	0.137	0.137	0.000	0.000	0.000	0.000
224	A	571	ALA	0	0.004	0.017	36.834	0.082	0.082	0.000	0.000	0.000	0.000
225	A	572	HIS	0	0.019	-0.017	35.748	-0.184	-0.184	0.000	0.000	0.000	0.000
226	A	573	ARG	1	0.956	0.975	33.753	8.706	8.706	0.000	0.000	0.000	0.000
227	A	574	GLU	-1	-0.855	-0.939	32.445	-9.456	-9.456	0.000	0.000	0.000	0.000
228	A	575	ALA	0	-0.012	0.002	30.889	-0.382	-0.382	0.000	0.000	0.000	0.000
229	A	576	VAL	0	-0.033	-0.020	29.834	-0.399	-0.399	0.000	0.000	0.000	0.000
230	A	577	GLU	-1	-0.921	-0.964	28.237	-10.508	-10.508	0.000	0.000	0.000	0.000
231	A	578	HIS	0	0.082	0.044	26.301	-0.878	-0.878	0.000	0.000	0.000	0.000
232	A	579	PHE	0	-0.033	-0.022	24.973	-0.589	-0.589	0.000	0.000	0.000	0.000
233	A	580	LEU	0	-0.048	-0.028	24.226	-0.628	-0.628	0.000	0.000	0.000	0.000
234	A	581	GLU	-1	-0.916	-0.965	22.280	-13.143	-13.143	0.000	0.000	0.000	0.000
235	A	582	ALA	0	-0.007	-0.009	20.332	-0.903	-0.903	0.000	0.000	0.000	0.000
236	A	583	LEU	0	0.027	0.008	19.263	-0.943	-0.943	0.000	0.000	0.000	0.000
237	A	584	ASN	0	0.003	-0.018	18.991	-1.117	-1.117	0.000	0.000	0.000	0.000
238	A	585	MET	0	-0.021	-0.008	15.769	-1.267	-1.267	0.000	0.000	0.000	0.000
239	A	586	GLN	0	0.018	0.007	14.378	-1.104	-1.104	0.000	0.000	0.000	0.000
240	A	587	ARG	1	0.907	0.961	14.752	14.327	14.327	0.000	0.000	0.000	0.000
241	A	588	LYS	1	0.843	0.911	13.357	17.592	17.592	0.000	0.000	0.000	0.000
242	A	589	SER	0	0.016	0.030	10.469	-1.996	-1.996	0.000	0.000	0.000	0.000
243	A	590	ARG	1	0.870	0.919	8.195	25.286	25.286	0.000	0.000	0.000	0.000
244	A	591	GLY	0	-0.010	-0.011	4.942	-1.389	-1.389	0.000	0.000	0.000	0.000
245	A	592	PRO	0	-0.009	0.014	3.331	-12.868	-11.549	0.164	-0.549	-0.934	-0.002
246	A	593	ARG	1	0.909	0.917	2.258	19.722	17.484	15.844	-5.495	-8.112	-0.021
247	A	594	GLY	0	-0.012	0.005	4.623	2.757	2.875	0.000	-0.031	-0.087	0.000
248	A	595	GLU	-1	-0.901	-0.934	8.197	-21.591	-21.591	0.000	0.000	0.000	0.000
249	A	596	GLY	0	-0.050	-0.018	10.071	-2.134	-2.134	0.000	0.000	0.000	0.000
250	A	597	GLY	0	0.024	0.020	12.563	0.119	0.119	0.000	0.000	0.000	0.000
251	A	598	ALA	0	-0.008	-0.001	13.698	1.135	1.135	0.000	0.000	0.000	0.000
252	A	599	MET	0	-0.036	-0.016	17.272	-0.293	-0.293	0.000	0.000	0.000	0.000
253	A	600	SER	0	0.005	-0.018	19.859	0.126	0.126	0.000	0.000	0.000	0.000
254	A	601	GLU	-1	-0.844	-0.933	22.523	-12.435	-12.435	0.000	0.000	0.000	0.000
255	A	602	ASN	0	-0.019	-0.018	25.833	0.658	0.658	0.000	0.000	0.000	0.000
256	A	603	ILE	0	0.016	0.012	22.459	0.469	0.469	0.000	0.000	0.000	0.000
257	A	604	TRP	0	0.048	0.011	22.702	0.657	0.657	0.000	0.000	0.000	0.000
258	A	605	SER	0	-0.060	-0.034	27.313	0.518	0.518	0.000	0.000	0.000	0.000
259	A	606	THR	0	0.034	0.032	29.955	0.427	0.427	0.000	0.000	0.000	0.000
260	A	607	LEU	0	-0.004	0.012	27.186	0.289	0.289	0.000	0.000	0.000	0.000
261	A	608	ARG	1	0.968	0.976	30.505	10.168	10.168	0.000	0.000	0.000	0.000
262	A	609	LEU	0	-0.005	0.006	32.912	0.315	0.315	0.000	0.000	0.000	0.000
263	A	610	ALA	0	0.038	0.007	33.210	0.292	0.292	0.000	0.000	0.000	0.000
264	A	611	LEU	0	-0.030	-0.017	31.532	0.233	0.233	0.000	0.000	0.000	0.000
265	A	612	SER	0	-0.034	-0.013	35.640	0.266	0.266	0.000	0.000	0.000	0.000
266	A	613	MET	0	-0.067	-0.018	38.548	0.168	0.168	0.000	0.000	0.000	0.000
267	A	614	LEU	0	-0.016	0.000	36.016	0.174	0.174	0.000	0.000	0.000	0.000
268	A	615	GLY	0	-0.015	0.001	39.608	0.123	0.123	0.000	0.000	0.000	0.000
269	A	616	GLN	0	-0.025	-0.010	36.595	-0.091	-0.091	0.000	0.000	0.000	0.000
270	A	617	SER	0	0.010	-0.008	37.539	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	618	ASP	-1	-0.871	-0.936	36.840	-8.664	-8.664	0.000	0.000	0.000	0.000
272	A	619	ALA	0	0.030	0.003	33.082	-0.251	-0.251	0.000	0.000	0.000	0.000
273	A	620	TYR	0	-0.009	-0.002	32.790	-0.353	-0.353	0.000	0.000	0.000	0.000
274	A	621	GLY	0	0.030	0.015	33.597	-0.204	-0.204	0.000	0.000	0.000	0.000
275	A	622	ALA	0	0.005	0.005	30.094	-0.198	-0.198	0.000	0.000	0.000	0.000
276	A	623	ALA	0	-0.004	-0.008	29.071	-0.417	-0.417	0.000	0.000	0.000	0.000
277	A	624	ASP	-1	-1.008	-1.002	29.522	-9.647	-9.647	0.000	0.000	0.000	0.000
278	A	625	ALA	0	-0.029	-0.006	29.860	-0.145	-0.145	0.000	0.000	0.000	0.000
279	A	626	ARG	1	0.838	0.910	24.771	11.568	11.568	0.000	0.000	0.000	0.000
280	A	627	ASP	-1	-0.822	-0.882	24.851	-12.033	-12.033	0.000	0.000	0.000	0.000
281	A	628	LEU	0	-0.029	-0.028	20.643	0.224	0.224	0.000	0.000	0.000	0.000
282	A	629	SER	0	-0.012	-0.006	23.213	-0.253	-0.253	0.000	0.000	0.000	0.000
283	A	630	THR	0	-0.018	-0.019	24.635	0.193	0.193	0.000	0.000	0.000	0.000
284	A	631	LEU	0	0.044	0.012	27.039	0.245	0.245	0.000	0.000	0.000	0.000
285	A	632	LEU	0	-0.036	-0.012	21.828	0.183	0.183	0.000	0.000	0.000	0.000
286	A	633	THR	0	-0.015	-0.008	26.442	0.140	0.140	0.000	0.000	0.000	0.000
287	A	634	MET	0	-0.068	-0.021	28.768	0.207	0.207	0.000	0.000	0.000	0.000
288	A	635	PHE	0	-0.036	-0.017	29.523	0.380	0.380	0.000	0.000	0.000	0.000
289	A	636	GLY	0	-0.024	0.014	30.075	0.035	0.035	0.000	0.000	0.000	0.000
290	A	637	LEU	0	0.011	0.003	24.794	-0.158	-0.158	0.000	0.000	0.000	0.000
291	A	638	PRO	0	-0.029	-0.005	22.251	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	639	GLN	0	-0.022	-0.009	19.180	-1.511	-1.511	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:335:HIS)