FMO DATABASE

FMODB ID: 94V72

Calculation Name: 2GHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHP

Chain ID: A

ChEMBL ID:

UniProt ID: P49960

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2827030.909017
FMO2-HF: Nuclear repulsion	2732518.089337
FMO2-HF: Total energy	-94512.819681
FMO2-MP2: Total energy	-94787.646332

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:41:THR)

Summations of interaction energy for fragment #1(A:41:THR)

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.
-13.289	-9.826	10.822	-5.994	-8.293	-0.038

Interaction energy analysis for fragmet #1(A:41:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.022

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	43	VAL	0	-0.017	-0.008	3.805	0.884	2.527	-0.023	-0.747	-0.874	0.003
4	A	44	LEU	0	-0.014	-0.001	6.454	-0.353	-0.353	0.000	0.000	0.000	0.000
5	A	45	VAL	0	-0.020	-0.016	10.191	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.979	0.981	12.914	-0.296	-0.296	0.000	0.000	0.000	0.000
7	A	47	ASN	0	0.000	-0.021	16.314	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	48	LEU	0	0.039	0.031	15.595	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	49	PRO	0	0.071	0.042	19.554	0.022	0.022	0.000	0.000	0.000	0.000
10	A	50	LYS	1	1.021	0.996	22.495	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	51	SER	0	-0.025	-0.007	24.395	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.018	-0.014	18.569	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.058	0.026	19.993	0.016	0.016	0.000	0.000	0.000	0.000
14	A	54	GLN	0	0.116	0.034	15.480	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	55	ASN	0	0.012	0.015	15.843	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.923	0.956	17.741	0.142	0.142	0.000	0.000	0.000	0.000
17	A	57	VAL	0	0.031	0.020	13.411	0.005	0.005	0.000	0.000	0.000	0.000
18	A	58	TYR	0	0.048	0.022	12.132	0.010	0.010	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.921	0.952	14.212	0.287	0.287	0.000	0.000	0.000	0.000
20	A	60	TYR	0	-0.018	0.000	14.994	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	61	PHE	0	0.039	0.000	11.081	0.042	0.042	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.939	0.992	11.692	0.399	0.399	0.000	0.000	0.000	0.000
23	A	63	HIS	0	-0.026	-0.023	12.811	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	64	CYS	0	-0.078	-0.013	9.240	0.181	0.181	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.061	0.035	8.467	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	66	PRO	0	-0.001	-0.003	8.143	0.043	0.043	0.000	0.000	0.000	0.000
27	A	67	ILE	0	-0.040	-0.021	6.735	-0.906	-0.906	0.000	0.000	0.000	0.000
28	A	68	ILE	0	-0.008	-0.007	4.178	0.327	0.433	-0.001	-0.008	-0.097	0.000
29	A	69	HIS	0	0.029	0.026	7.260	0.478	0.478	0.000	0.000	0.000	0.000
30	A	70	VAL	0	-0.071	-0.047	8.588	-0.212	-0.212	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.859	-0.911	11.347	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	72	VAL	0	-0.054	-0.031	13.651	0.022	0.022	0.000	0.000	0.000	0.000
33	A	73	ALA	0	0.010	0.009	16.601	0.012	0.012	0.000	0.000	0.000	0.000
34	A	74	ASP	-1	-0.874	-0.930	19.129	0.002	0.002	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.024	-0.006	21.925	0.024	0.024	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.088	0.038	22.838	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.945	0.976	25.517	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.943	0.972	26.014	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	79	ASN	0	-0.037	-0.017	26.547	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	80	PHE	0	-0.028	0.000	19.739	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	81	ARG	1	0.823	0.891	19.451	0.069	0.069	0.000	0.000	0.000	0.000
42	A	82	PHE	0	0.043	0.020	15.516	0.010	0.010	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.016	-0.025	13.345	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.879	0.944	7.494	-0.162	-0.162	0.000	0.000	0.000	0.000
45	A	85	ILE	0	-0.033	-0.012	7.224	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.828	-0.899	3.582	-0.972	-0.461	0.007	-0.124	-0.395	0.000
47	A	87	PHE	0	-0.009	-0.004	3.221	0.573	1.550	0.025	-0.305	-0.697	0.000
48	A	88	ALA	0	0.029	0.025	1.792	-13.706	-15.936	8.515	-3.824	-2.462	-0.038
49	A	89	ARG	1	0.945	0.974	3.676	1.905	2.398	0.007	-0.121	-0.379	0.000
50	A	90	TYR	0	0.054	0.015	2.274	-3.313	-1.294	1.786	-1.211	-2.594	-0.003
51	A	91	ASP	-1	-0.852	-0.943	3.316	-0.676	-1.185	0.054	0.667	-0.212	0.000
52	A	92	GLY	0	0.030	0.023	5.150	0.281	0.281	0.000	0.000	0.000	0.000
53	A	93	ALA	0	-0.002	-0.011	2.771	0.136	0.524	0.453	-0.312	-0.528	0.000
54	A	94	LEU	0	-0.017	-0.010	4.665	0.690	0.755	-0.001	-0.009	-0.055	0.000
55	A	95	ALA	0	0.051	0.033	6.779	0.165	0.165	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.011	-0.004	7.698	0.156	0.156	0.000	0.000	0.000	0.000
57	A	97	ILE	0	0.018	0.015	6.207	0.115	0.115	0.000	0.000	0.000	0.000
58	A	98	THR	0	-0.051	-0.026	9.817	0.029	0.029	0.000	0.000	0.000	0.000
59	A	99	LYS	1	0.875	0.935	12.327	0.345	0.345	0.000	0.000	0.000	0.000
60	A	100	THR	0	0.032	0.026	13.168	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	101	HIS	1	0.822	0.876	14.848	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	102	LYS	1	0.961	0.997	17.283	0.118	0.118	0.000	0.000	0.000	0.000
63	A	103	VAL	0	0.043	0.024	19.341	0.013	0.013	0.000	0.000	0.000	0.000
64	A	104	VAL	0	-0.031	-0.010	18.270	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	105	GLY	0	-0.028	-0.019	21.690	0.018	0.018	0.000	0.000	0.000	0.000
66	A	106	GLN	0	-0.003	-0.009	25.141	0.002	0.002	0.000	0.000	0.000	0.000
67	A	107	ASN	0	-0.040	-0.010	22.343	0.010	0.010	0.000	0.000	0.000	0.000
68	A	108	GLU	-1	-0.802	-0.871	20.478	0.103	0.103	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.046	-0.017	14.981	0.019	0.019	0.000	0.000	0.000	0.000
70	A	110	ILE	0	0.017	0.014	14.418	0.020	0.020	0.000	0.000	0.000	0.000
71	A	111	VAL	0	-0.052	-0.038	9.383	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	112	SER	0	-0.013	-0.005	9.769	0.042	0.042	0.000	0.000	0.000	0.000
73	A	113	HIS	0	0.075	0.032	5.183	0.816	0.816	0.000	0.000	0.000	0.000
74	A	114	LEU	0	-0.015	-0.006	6.275	-0.557	-0.557	0.000	0.000	0.000	0.000
75	A	115	THR	0	-0.037	-0.017	6.309	0.936	0.936	0.000	0.000	0.000	0.000
76	A	116	GLU	-1	-0.879	-0.958	8.196	0.715	0.715	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.068	-0.019	10.339	-0.257	-0.257	0.000	0.000	0.000	0.000
78	A	118	THR	0	0.003	-0.008	10.449	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	119	LEU	0	0.012	0.019	12.769	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	120	TRP	0	0.012	0.008	15.980	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	121	MET	0	-0.027	-0.013	17.976	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.011	-0.027	21.549	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	123	ASN	0	-0.018	0.003	24.458	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	124	PHE	0	-0.001	0.005	23.379	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	125	PRO	0	0.066	0.036	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	126	PRO	0	0.019	-0.005	30.096	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	SER	0	-0.003	0.002	30.492	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	128	TYR	0	0.008	0.015	27.092	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	129	THR	0	0.023	-0.013	26.516	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	130	GLN	0	0.048	-0.004	19.057	0.019	0.019	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.906	0.968	23.671	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	132	ASN	0	0.098	0.070	26.147	0.002	0.002	0.000	0.000	0.000	0.000
93	A	133	ILE	0	0.050	0.028	21.411	0.012	0.012	0.000	0.000	0.000	0.000
94	A	134	ARG	1	0.850	0.913	18.790	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.886	-0.953	23.786	0.077	0.077	0.000	0.000	0.000	0.000
96	A	136	LEU	0	0.042	0.038	25.531	0.005	0.005	0.000	0.000	0.000	0.000
97	A	137	LEU	0	-0.008	-0.015	19.712	0.012	0.012	0.000	0.000	0.000	0.000
98	A	138	GLN	0	-0.057	-0.025	24.134	0.001	0.001	0.000	0.000	0.000	0.000
99	A	139	ASP	-1	-0.890	-0.928	26.331	0.110	0.110	0.000	0.000	0.000	0.000
100	A	140	ILE	0	-0.088	-0.037	23.961	0.000	0.000	0.000	0.000	0.000	0.000
101	A	141	ASN	0	-0.077	-0.052	26.421	0.010	0.010	0.000	0.000	0.000	0.000
102	A	142	VAL	0	0.020	0.016	20.196	0.017	0.017	0.000	0.000	0.000	0.000
103	A	143	VAL	0	-0.032	-0.019	18.376	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	144	ALA	0	0.024	0.018	18.216	0.047	0.047	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.069	-0.044	11.684	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.050	-0.035	12.976	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	147	ILE	0	0.056	0.023	15.258	0.068	0.068	0.000	0.000	0.000	0.000
108	A	148	ARG	1	0.872	0.961	10.693	-0.520	-0.520	0.000	0.000	0.000	0.000
109	A	149	LEU	0	-0.002	-0.013	16.928	0.036	0.036	0.000	0.000	0.000	0.000
110	A	150	PRO	0	0.034	0.032	18.825	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	158	ARG	1	0.912	0.966	26.769	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	159	ARG	1	0.901	0.970	23.846	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	160	PHE	0	0.017	0.007	17.998	0.015	0.015	0.000	0.000	0.000	0.000
114	A	161	ALA	0	-0.027	-0.011	19.277	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	162	TYR	0	-0.053	-0.039	13.838	0.011	0.011	0.000	0.000	0.000	0.000
116	A	163	ILE	0	-0.012	-0.012	15.572	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	164	ASP	-1	-0.799	-0.885	9.995	1.032	1.032	0.000	0.000	0.000	0.000
118	A	165	VAL	0	0.032	0.009	13.425	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	166	THR	0	-0.051	-0.040	13.507	0.106	0.106	0.000	0.000	0.000	0.000
120	A	167	SER	0	0.003	0.000	14.906	0.038	0.038	0.000	0.000	0.000	0.000
121	A	168	LYS	1	1.012	0.993	12.636	-1.187	-1.187	0.000	0.000	0.000	0.000
122	A	169	GLU	-1	-0.905	-0.940	15.729	0.371	0.371	0.000	0.000	0.000	0.000
123	A	170	ASP	-1	-0.842	-0.932	18.256	0.338	0.338	0.000	0.000	0.000	0.000
124	A	171	ALA	0	-0.028	-0.013	15.674	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.947	0.966	17.814	-0.488	-0.488	0.000	0.000	0.000	0.000
126	A	173	TYR	0	0.058	0.036	20.430	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	174	CYS	0	-0.040	-0.014	20.202	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.006	-0.015	20.141	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	176	GLU	-1	-0.978	-0.990	22.841	0.249	0.249	0.000	0.000	0.000	0.000
130	A	177	LYS	1	0.888	0.953	25.791	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	178	LEU	0	-0.011	-0.001	23.597	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	179	ASN	0	-0.003	0.004	25.551	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	180	GLY	0	0.004	0.000	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.004	0.004	29.822	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	182	LYS	1	0.939	0.963	31.518	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	183	ILE	0	0.020	0.004	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.920	-0.973	33.764	0.058	0.058	0.000	0.000	0.000	0.000
138	A	185	GLY	0	-0.020	-0.002	36.700	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	186	TYR	0	-0.014	0.005	31.919	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	187	THR	0	-0.037	-0.017	31.426	0.003	0.003	0.000	0.000	0.000	0.000
141	A	188	LEU	0	0.002	0.008	25.659	0.001	0.001	0.000	0.000	0.000	0.000
142	A	189	VAL	0	0.032	0.012	24.459	0.009	0.009	0.000	0.000	0.000	0.000
143	A	190	THR	0	-0.018	-0.024	20.561	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	191	LYS	1	0.917	0.975	20.069	-0.281	-0.281	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.013	0.007	15.318	0.008	0.008	0.000	0.000	0.000	0.000
146	A	193	SER	0	-0.097	-0.076	12.776	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	194	ASN	0	-0.002	-0.017	14.647	0.103	0.103	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.022	0.024	10.209	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.009	-0.007	10.903	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	206	THR	0	0.037	0.005	19.954	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	207	LEU	0	0.021	-0.002	20.904	0.018	0.018	0.000	0.000	0.000	0.000
152	A	208	GLU	-1	-0.866	-0.914	22.385	0.274	0.274	0.000	0.000	0.000	0.000
153	A	209	GLY	0	0.029	0.009	21.281	0.029	0.029	0.000	0.000	0.000	0.000
154	A	210	ARG	1	0.793	0.869	18.347	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	211	GLU	-1	-0.885	-0.942	22.324	0.117	0.117	0.000	0.000	0.000	0.000
156	A	212	ILE	0	0.010	0.018	26.135	0.010	0.010	0.000	0.000	0.000	0.000
157	A	213	MET	0	0.001	-0.006	28.655	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	214	ILE	0	0.000	0.003	31.640	0.004	0.004	0.000	0.000	0.000	0.000
159	A	215	ARG	1	0.962	0.955	34.694	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	216	ASN	0	0.010	-0.009	38.227	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	217	LEU	0	0.023	0.028	37.021	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	218	SER	0	0.049	0.011	41.350	0.000	0.000	0.000	0.000	0.000	0.000
163	A	219	THR	0	-0.001	-0.028	43.494	0.002	0.002	0.000	0.000	0.000	0.000
164	A	220	GLU	-1	-0.914	-0.957	44.652	0.039	0.039	0.000	0.000	0.000	0.000
165	A	221	LEU	0	-0.019	-0.002	40.211	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	222	LEU	0	-0.087	-0.015	39.067	0.003	0.003	0.000	0.000	0.000	0.000
167	A	223	ASP	-1	-0.839	-0.925	39.280	0.033	0.033	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.832	-0.934	33.546	0.051	0.051	0.000	0.000	0.000	0.000
169	A	225	ASN	0	0.039	0.009	34.697	0.005	0.005	0.000	0.000	0.000	0.000
170	A	226	LEU	0	0.029	0.023	35.193	0.002	0.002	0.000	0.000	0.000	0.000
171	A	227	LEU	0	-0.034	-0.023	33.418	0.006	0.006	0.000	0.000	0.000	0.000
172	A	228	ARG	1	0.898	0.948	28.234	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	229	GLU	-1	-0.922	-0.961	30.607	0.034	0.034	0.000	0.000	0.000	0.000
174	A	230	SER	0	-0.036	-0.018	31.789	0.004	0.004	0.000	0.000	0.000	0.000
175	A	231	PHE	0	-0.059	-0.052	28.151	0.010	0.010	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.891	-0.947	26.368	0.055	0.055	0.000	0.000	0.000	0.000
177	A	233	GLY	0	-0.031	-0.010	25.171	0.001	0.001	0.000	0.000	0.000	0.000
178	A	234	PHE	0	-0.045	-0.037	23.840	0.009	0.009	0.000	0.000	0.000	0.000
179	A	235	GLY	0	0.008	0.001	20.814	0.032	0.032	0.000	0.000	0.000	0.000
180	A	236	SER	0	0.015	0.006	19.868	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	237	ILE	0	-0.007	0.003	22.076	0.022	0.022	0.000	0.000	0.000	0.000
182	A	238	GLU	-1	-0.899	-0.949	21.428	0.125	0.125	0.000	0.000	0.000	0.000
183	A	239	LYS	1	0.927	0.958	24.461	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	240	ILE	0	0.037	0.023	28.063	0.011	0.011	0.000	0.000	0.000	0.000
185	A	241	ASN	0	-0.081	-0.048	31.301	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	242	ILE	0	0.073	0.041	33.755	0.005	0.005	0.000	0.000	0.000	0.000
187	A	243	PRO	0	-0.041	-0.011	36.981	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	244	ALA	0	0.035	0.012	39.612	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	245	GLY	0	-0.010	0.011	42.624	0.001	0.001	0.000	0.000	0.000	0.000
190	A	246	GLN	0	0.048	0.004	40.242	0.003	0.003	0.000	0.000	0.000	0.000
191	A	247	LYS	1	0.893	0.967	44.319	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	248	GLU	-1	-0.848	-0.929	48.701	0.039	0.039	0.000	0.000	0.000	0.000
193	A	249	HIS	0	-0.012	0.008	47.540	0.001	0.001	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.063	-0.054	45.981	0.004	0.004	0.000	0.000	0.000	0.000
195	A	251	PHE	0	0.032	0.000	47.282	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	252	ASN	0	-0.040	-0.017	46.347	0.001	0.001	0.000	0.000	0.000	0.000
197	A	253	ASN	0	0.017	0.001	43.867	0.005	0.005	0.000	0.000	0.000	0.000
198	A	254	CYS	0	-0.036	0.008	42.194	0.003	0.003	0.000	0.000	0.000	0.000
199	A	255	CYS	0	-0.049	-0.021	37.445	0.004	0.004	0.000	0.000	0.000	0.000
200	A	256	ALA	0	0.056	0.022	34.965	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	257	PHE	0	-0.039	-0.020	31.333	0.005	0.005	0.000	0.000	0.000	0.000
202	A	258	MET	0	-0.015	0.008	27.369	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	259	VAL	0	0.001	0.012	23.750	0.015	0.015	0.000	0.000	0.000	0.000
204	A	260	PHE	0	0.043	0.023	21.429	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	261	GLU	-1	-0.860	-0.932	17.948	0.125	0.125	0.000	0.000	0.000	0.000
206	A	262	ASN	0	-0.051	-0.035	15.195	0.025	0.025	0.000	0.000	0.000	0.000
207	A	263	LYS	1	0.960	0.980	15.748	-0.522	-0.522	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.741	-0.800	15.250	0.513	0.513	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.008	-0.007	18.080	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	266	ALA	0	0.014	0.021	20.630	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	267	GLU	-1	-0.931	-0.984	20.627	0.270	0.270	0.000	0.000	0.000	0.000
212	A	268	ARG	1	0.792	0.904	17.537	-0.278	-0.278	0.000	0.000	0.000	0.000
213	A	269	ALA	0	0.050	0.035	23.791	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	270	LEU	0	0.016	0.011	26.052	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	271	GLN	0	-0.066	-0.049	25.970	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	272	MET	0	-0.032	0.002	29.412	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	273	ASN	0	0.003	0.001	31.700	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	274	ARG	1	0.816	0.886	33.628	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	275	SER	0	-0.039	0.000	34.785	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	276	LEU	0	0.005	0.001	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.011	0.006	36.088	0.000	0.000	0.000	0.000	0.000	0.000
222	A	278	GLY	0	0.033	0.014	39.068	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	279	ASN	0	-0.029	-0.026	42.134	0.002	0.002	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.870	0.921	42.711	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	281	GLU	-1	-0.814	-0.861	39.966	0.084	0.084	0.000	0.000	0.000	0.000
226	A	282	ILE	0	-0.010	0.016	34.685	0.000	0.000	0.000	0.000	0.000	0.000
227	A	283	SER	0	-0.035	-0.008	36.488	0.005	0.005	0.000	0.000	0.000	0.000
228	A	284	VAL	0	0.005	-0.011	30.196	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	285	SER	0	-0.028	-0.013	30.490	0.005	0.005	0.000	0.000	0.000	0.000
230	A	286	LEU	0	0.032	0.007	24.568	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	287	ALA	0	-0.040	-0.004	28.459	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	288	ASP	-1	-0.877	-0.935	28.970	0.150	0.150	0.000	0.000	0.000	0.000
233	A	289	LYS	1	0.826	0.906	25.289	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	290	LYS	1	0.897	0.941	29.171	-0.132	-0.132	0.000	0.000	0.000	0.000
235	A	291	PRO	0	0.019	0.024	31.020	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:THR)