FMO DATABASE

FMODB ID: ZV28N

Calculation Name: 4H05-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H05

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F9M5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3517667.877539
FMO2-HF: Nuclear repulsion	3414046.984881
FMO2-HF: Total energy	-103620.892658
FMO2-MP2: Total energy	-103925.227812

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-39.33	-24.626	12.866	-10.532	-17.04	-0.029

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.020

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	0	HIS	0	-0.003	-0.004	2.384	-10.264	-6.293	3.094	-2.872	-4.193	0.020
4	A	1	MET	0	0.008	0.031	2.155	-6.368	-3.749	2.838	-1.698	-3.759	0.008
5	A	2	ASP	-1	-0.777	-0.882	2.999	-8.161	-5.971	0.164	-1.157	-1.198	-0.009
6	A	3	ASP	-1	-0.912	-0.967	5.538	1.421	1.421	0.000	0.000	0.000	0.000
7	A	4	ALA	0	-0.008	0.002	7.325	-0.303	-0.303	0.000	0.000	0.000	0.000
8	A	5	LEU	0	0.021	0.013	6.202	0.014	0.014	0.000	0.000	0.000	0.000
9	A	6	ARG	1	0.910	0.954	9.427	0.026	0.026	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.038	-0.028	11.383	0.012	0.012	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.011	0.007	11.055	0.024	0.024	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.884	0.951	12.650	0.500	0.500	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.056	-0.021	15.490	0.033	0.033	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.830	0.910	13.270	0.516	0.516	0.000	0.000	0.000	0.000
15	A	12	TYR	0	-0.062	-0.047	17.128	0.032	0.032	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.019	0.016	20.079	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.037	-0.042	21.711	0.001	0.001	0.000	0.000	0.000	0.000
18	A	15	CYS	0	-0.077	-0.016	20.636	0.017	0.017	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.819	-0.891	20.450	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	17	TRP	0	-0.005	-0.021	12.047	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.012	0.002	17.626	0.002	0.002	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.025	0.011	14.019	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.085	-0.052	16.468	0.066	0.066	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.875	-0.926	13.898	-0.551	-0.551	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.892	-0.948	10.058	-1.002	-1.002	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.048	0.024	9.212	0.125	0.125	0.000	0.000	0.000	0.000
27	A	24	ALA	0	-0.029	-0.029	3.745	-0.722	-0.521	0.001	-0.047	-0.155	0.000
28	A	25	SER	0	-0.069	-0.059	2.237	-4.125	-1.974	3.472	-2.541	-3.083	-0.029
29	A	26	GLY	0	0.014	0.018	4.245	0.343	0.369	-0.001	-0.037	0.012	0.000
30	A	27	ALA	0	-0.080	-0.032	5.345	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.095	0.060	7.418	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.013	-0.012	10.909	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	30	TYR	0	-0.034	-0.042	9.731	0.169	0.169	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.907	0.943	16.360	0.319	0.319	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.029	-0.013	16.130	0.024	0.024	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.838	0.905	20.265	0.256	0.256	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.048	0.017	23.849	0.008	0.008	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.051	-0.020	26.408	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	GLY	0	-0.007	-0.008	30.075	0.007	0.007	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.898	0.962	23.971	0.239	0.239	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.813	-0.918	24.671	-0.271	-0.271	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.028	-0.011	20.894	0.012	0.012	0.000	0.000	0.000	0.000
43	A	40	PHE	0	0.016	0.019	18.895	0.013	0.013	0.000	0.000	0.000	0.000
44	A	41	VAL	0	-0.018	-0.014	13.255	0.002	0.002	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.794	0.887	12.963	0.845	0.845	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.022	-0.035	7.050	0.021	0.021	0.000	0.000	0.000	0.000
47	A	44	ALA	0	0.048	0.042	7.681	0.018	0.018	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.018	-0.009	3.956	-1.085	-0.898	0.000	-0.034	-0.153	0.000
49	A	46	LEU	0	-0.019	-0.018	4.178	1.443	1.552	-0.001	-0.007	-0.101	0.000
50	A	47	GLY	0	0.062	0.044	5.969	0.167	0.167	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.026	0.013	9.061	0.296	0.296	0.000	0.000	0.000	0.000
52	A	49	GLY	0	-0.014	-0.012	7.990	0.227	0.227	0.000	0.000	0.000	0.000
53	A	50	VAL	0	0.008	-0.016	8.919	0.368	0.368	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.022	0.018	11.666	0.229	0.229	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.003	0.006	10.665	0.171	0.171	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.039	-0.021	11.560	0.161	0.161	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.032	0.021	14.702	0.125	0.125	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.825	-0.906	16.391	-0.704	-0.704	0.000	0.000	0.000	0.000
59	A	56	ALA	0	-0.005	-0.003	17.375	0.081	0.081	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.912	-0.955	19.123	-0.477	-0.477	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.825	0.912	20.367	0.594	0.594	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.006	0.010	20.830	0.039	0.039	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.040	-0.028	23.033	0.038	0.038	0.000	0.000	0.000	0.000
64	A	61	TRP	0	0.038	0.007	25.258	0.023	0.023	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.037	0.000	25.838	0.023	0.023	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.006	0.010	27.897	0.021	0.021	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-1.018	-1.001	29.723	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	65	VAL	0	-0.038	-0.014	30.955	0.018	0.018	0.000	0.000	0.000	0.000
69	A	66	GLY	0	-0.033	-0.013	33.112	0.010	0.010	0.000	0.000	0.000	0.000
70	A	67	ILE	0	-0.021	-0.004	29.735	0.009	0.009	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.013	0.003	30.869	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.026	0.003	25.605	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	70	PRO	0	-0.023	0.016	23.302	0.020	0.020	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.877	0.923	24.801	0.246	0.246	0.000	0.000	0.000	0.000
75	A	72	VAL	0	0.040	0.016	19.845	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.087	-0.041	20.839	0.040	0.040	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.797	-0.868	16.331	-0.506	-0.506	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.056	0.020	15.109	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	76	GLY	0	-0.035	-0.003	13.123	0.126	0.126	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.002	0.006	9.116	-0.163	-0.163	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.848	-0.919	7.818	-1.817	-1.817	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.713	-0.862	7.341	-3.094	-3.094	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.733	0.846	2.290	2.166	3.128	0.875	-0.400	-1.437	-0.001
84	A	81	VAL	0	-0.030	-0.033	2.189	-9.112	-6.859	2.425	-1.728	-2.950	-0.018
85	A	82	ALA	0	-0.037	0.024	4.619	1.282	1.317	-0.001	-0.011	-0.023	0.000
86	A	83	TRP	0	-0.026	-0.039	8.354	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	84	LEU	0	0.036	0.021	11.312	0.091	0.091	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.029	-0.013	15.003	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	86	THR	0	0.037	0.008	17.672	0.015	0.015	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.864	-0.923	21.175	-0.266	-0.266	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.033	-0.001	23.482	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.020	0.023	24.430	0.023	0.023	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.020	-0.005	26.515	0.003	0.003	0.000	0.000	0.000	0.000
94	A	91	GLY	0	-0.007	0.001	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	92	ARG	1	0.798	0.910	29.624	0.158	0.158	0.000	0.000	0.000	0.000
96	A	93	PRO	0	0.101	0.045	26.010	0.005	0.005	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.026	0.004	28.148	0.020	0.020	0.000	0.000	0.000	0.000
98	A	95	SER	0	-0.003	-0.012	25.368	0.019	0.019	0.000	0.000	0.000	0.000
99	A	96	ALA	0	-0.001	0.004	28.541	0.012	0.012	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.936	0.979	30.062	0.135	0.135	0.000	0.000	0.000	0.000
101	A	98	TRP	0	-0.005	-0.021	31.655	0.017	0.017	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.008	-0.006	35.584	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	ARG	1	0.976	0.992	39.319	0.088	0.088	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.940	-0.999	41.505	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	102	GLN	0	0.016	0.003	38.583	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.893	0.959	37.005	0.120	0.120	0.000	0.000	0.000	0.000
107	A	104	LEU	0	0.020	0.006	38.287	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.869	-0.942	40.166	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.003	0.005	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.022	0.020	35.599	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.023	-0.020	37.135	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	109	ALA	0	0.006	0.005	35.693	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.010	0.003	30.718	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.016	0.015	34.209	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	112	GLY	0	-0.004	-0.007	36.933	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.010	0.014	30.048	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.024	0.015	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.791	0.891	34.127	0.146	0.146	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.069	-0.048	35.168	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	LEU	0	-0.011	-0.004	28.895	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	HIS	0	-0.030	-0.016	31.610	0.016	0.016	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.022	-0.003	35.240	0.008	0.008	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.047	-0.011	32.212	0.007	0.007	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.836	-0.914	35.865	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	122	TRP	0	0.048	0.008	33.240	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.957	-0.976	33.187	-0.175	-0.175	0.000	0.000	0.000	0.000
127	A	124	ARG	1	0.784	0.876	34.320	0.171	0.171	0.000	0.000	0.000	0.000
128	A	125	CYS	0	-0.055	0.004	28.858	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	126	PRO	0	-0.053	-0.018	26.406	0.004	0.004	0.000	0.000	0.000	0.000
130	A	127	PHE	0	0.009	0.001	23.134	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.805	-0.873	24.839	-0.266	-0.266	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.901	0.970	22.341	0.360	0.360	0.000	0.000	0.000	0.000
133	A	130	SER	0	0.027	-0.002	25.342	0.013	0.013	0.000	0.000	0.000	0.000
134	A	131	LEU	0	-0.027	-0.009	27.123	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.062	-0.036	28.674	0.006	0.006	0.000	0.000	0.000	0.000
136	A	133	VAL	0	-0.040	-0.009	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	134	THR	0	0.006	-0.022	23.335	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.027	0.025	24.030	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	PRO	0	-0.025	-0.026	23.410	0.003	0.003	0.000	0.000	0.000	0.000
140	A	137	GLN	0	-0.011	-0.005	19.242	0.007	0.007	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.049	0.035	20.303	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.007	-0.010	22.440	0.016	0.016	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.873	0.943	17.699	0.418	0.418	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.059	0.047	17.652	0.010	0.010	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.018	0.000	18.731	0.034	0.034	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.063	-0.027	20.257	0.039	0.039	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.951	-1.001	14.603	-0.389	-0.389	0.000	0.000	0.000	0.000
148	A	145	GLY	0	-0.061	-0.021	16.092	0.024	0.024	0.000	0.000	0.000	0.000
149	A	146	SER	0	-0.035	-0.028	14.603	0.020	0.020	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.044	-0.011	16.358	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.845	-0.920	18.469	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.033	-0.035	19.870	0.003	0.003	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-1.036	-1.017	22.148	0.055	0.055	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.925	-0.968	22.495	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	152	LEU	0	-0.021	0.019	24.119	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.811	-0.906	25.920	-0.165	-0.165	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.873	-0.951	28.892	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.951	-0.961	31.931	-0.120	-0.120	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.747	0.848	29.569	0.147	0.147	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.822	0.911	26.925	0.111	0.111	0.000	0.000	0.000	0.000
161	A	158	GLY	0	-0.008	-0.002	28.137	0.010	0.010	0.000	0.000	0.000	0.000
162	A	159	TRP	0	-0.081	-0.037	29.131	0.008	0.008	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.004	-0.025	26.866	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.123	0.054	24.306	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.854	-0.917	25.218	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.749	0.864	27.853	0.079	0.079	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.083	0.042	25.970	0.002	0.002	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.012	0.008	25.622	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.008	-0.005	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.790	-0.861	31.449	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	168	LEU	0	0.007	0.042	27.366	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.936	-0.992	29.893	-0.149	-0.149	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.758	0.874	32.358	0.102	0.102	0.000	0.000	0.000	0.000
174	A	171	THR	0	-0.077	-0.069	33.773	0.003	0.003	0.000	0.000	0.000	0.000
175	A	172	ARG	1	0.931	0.990	30.915	0.176	0.176	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.010	0.000	33.390	0.011	0.011	0.000	0.000	0.000	0.000
177	A	174	ALA	0	-0.053	-0.023	36.130	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.912	-0.941	38.042	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.770	-0.904	31.613	-0.237	-0.237	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.850	-0.899	35.968	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.075	-0.028	32.723	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	179	ALA	0	0.004	0.006	33.633	0.012	0.012	0.000	0.000	0.000	0.000
183	A	180	VAL	0	0.008	0.002	29.480	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	181	CYS	0	-0.028	0.003	28.748	0.017	0.017	0.000	0.000	0.000	0.000
185	A	182	HIS	0	-0.015	-0.038	22.711	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.023	-0.025	24.287	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	184	ASP	-1	-0.802	-0.920	20.281	-0.479	-0.479	0.000	0.000	0.000	0.000
188	A	185	LEU	0	-0.001	0.023	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	186	CYS	0	0.032	0.013	23.070	0.030	0.030	0.000	0.000	0.000	0.000
190	A	187	PRO	0	-0.007	-0.029	26.124	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	188	ASP	-1	-0.806	-0.888	22.641	-0.296	-0.296	0.000	0.000	0.000	0.000
192	A	189	ASN	0	-0.037	-0.016	20.949	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	190	VAL	0	0.002	-0.008	23.864	0.004	0.004	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.041	-0.008	24.543	0.011	0.011	0.000	0.000	0.000	0.000
195	A	192	LEU	0	-0.002	0.010	28.793	0.006	0.006	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.777	-0.888	32.524	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.078	-0.045	33.769	0.007	0.007	0.000	0.000	0.000	0.000
198	A	195	ARG	1	0.882	0.959	36.138	0.136	0.136	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.028	-0.040	39.061	0.005	0.005	0.000	0.000	0.000	0.000
200	A	197	CYS	0	-0.037	0.003	36.523	0.003	0.003	0.000	0.000	0.000	0.000
201	A	198	GLU	-1	-0.916	-0.951	36.648	-0.164	-0.164	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.013	-0.005	31.140	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	200	THR	0	-0.052	-0.050	30.356	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	GLY	0	-0.029	-0.025	27.995	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	202	LEU	0	-0.007	0.009	25.710	0.003	0.003	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.017	-0.017	20.439	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	204	ASP	-1	-0.756	-0.873	17.112	-0.694	-0.694	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.018	0.005	19.753	0.004	0.004	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.009	-0.001	17.935	0.013	0.013	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.717	0.853	18.917	0.455	0.455	0.000	0.000	0.000	0.000
211	A	208	VAL	0	-0.011	0.012	21.165	0.039	0.039	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.024	-0.023	23.729	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	210	ARG	1	0.810	0.914	26.424	0.278	0.278	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.055	0.010	28.331	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	212	ASP	-1	-0.714	-0.842	30.461	-0.167	-0.167	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.899	0.941	32.147	0.158	0.158	0.000	0.000	0.000	0.000
217	A	214	HIS	0	-0.041	-0.049	33.336	0.003	0.003	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.070	-0.044	28.599	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.699	-0.820	28.242	-0.307	-0.307	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.059	-0.038	30.145	0.004	0.004	0.000	0.000	0.000	0.000
221	A	218	ALA	0	0.003	-0.002	30.663	0.007	0.007	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.014	0.013	25.270	0.008	0.008	0.000	0.000	0.000	0.000
223	A	220	VAL	0	0.017	0.013	29.046	0.007	0.007	0.000	0.000	0.000	0.000
224	A	221	LEU	0	-0.049	-0.041	30.743	0.012	0.012	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.768	0.883	25.638	0.253	0.253	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.807	-0.903	27.130	-0.219	-0.219	0.000	0.000	0.000	0.000
227	A	224	LEU	0	-0.065	-0.047	30.632	0.011	0.011	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.007	0.003	34.059	0.012	0.012	0.000	0.000	0.000	0.000
229	A	226	HIS	0	0.003	0.027	29.636	0.024	0.024	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.957	-0.992	34.461	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-1.005	-1.009	33.471	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.936	-0.958	27.988	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	230	PRO	0	0.095	0.058	28.375	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	231	TRP	0	-0.129	-0.081	29.448	0.013	0.013	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.027	-0.032	31.243	0.003	0.003	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.064	0.035	36.199	0.010	0.010	0.000	0.000	0.000	0.000
237	A	234	PRO	0	0.011	0.009	38.647	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	235	GLU	-1	-0.982	-0.999	41.219	-0.095	-0.095	0.000	0.000	0.000	0.000
239	A	236	CYS	0	-0.029	0.007	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	237	SER	0	0.067	0.037	37.792	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	238	ALA	0	-0.031	-0.020	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	239	ALA	0	-0.080	-0.048	41.125	0.002	0.002	0.000	0.000	0.000	0.000
243	A	240	PHE	0	0.060	0.036	34.391	0.001	0.001	0.000	0.000	0.000	0.000
244	A	241	LEU	0	0.029	0.011	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	242	ARG	1	0.885	0.954	41.225	0.107	0.107	0.000	0.000	0.000	0.000
246	A	243	GLU	-1	-0.767	-0.852	40.468	-0.132	-0.132	0.000	0.000	0.000	0.000
247	A	244	TYR	0	-0.023	-0.063	36.505	0.005	0.005	0.000	0.000	0.000	0.000
248	A	245	GLY	0	0.065	0.031	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	246	ARG	1	0.745	0.867	44.068	0.125	0.125	0.000	0.000	0.000	0.000
250	A	247	GLY	0	-0.082	-0.043	43.327	0.005	0.005	0.000	0.000	0.000	0.000
251	A	248	TRP	0	0.016	-0.004	41.270	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	249	ASP	-1	-0.936	-0.955	43.528	-0.113	-0.113	0.000	0.000	0.000	0.000
253	A	250	GLY	0	0.002	0.020	44.027	0.005	0.005	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.070	-0.045	44.488	0.001	0.001	0.000	0.000	0.000	0.000
255	A	252	VAL	0	0.006	-0.009	38.639	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	253	SER	0	-0.022	-0.022	39.560	0.004	0.004	0.000	0.000	0.000	0.000
257	A	254	GLU	-1	-0.829	-0.931	37.501	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	255	GLU	-1	-0.886	-0.917	37.829	-0.116	-0.116	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.807	0.885	35.758	0.147	0.147	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.001	0.004	34.109	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	258	ALA	0	-0.002	-0.003	33.094	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	259	PHE	0	-0.019	-0.002	30.071	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	260	TYR	0	0.017	-0.026	29.302	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	261	ARG	1	0.864	0.935	28.419	0.128	0.128	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.001	0.012	27.746	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	263	LEU	0	-0.055	-0.040	25.496	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	264	ASP	-1	-0.776	-0.878	23.222	-0.371	-0.371	0.000	0.000	0.000	0.000
268	A	265	GLU	-1	-0.699	-0.829	22.475	-0.198	-0.198	0.000	0.000	0.000	0.000
269	A	266	PHE	0	-0.085	-0.043	21.673	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	267	PHE	0	-0.073	-0.028	17.868	-0.089	-0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)