FMO DATABASE

FMODB ID: YNQR2

Calculation Name: 1M0Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M0Z

Chain ID: A

ChEMBL ID:

UniProt ID: P07359

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3448436.322862
FMO2-HF: Nuclear repulsion	3345047.146657
FMO2-HF: Total energy	-103389.176204
FMO2-MP2: Total energy	-103691.541684

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-65.957	-56.42	31.144	-15.262	-25.417	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.018

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	3	ILE	0	-0.008	0.007	2.003	-13.056	-14.222	13.429	-4.863	-7.400	0.043
4	A	4	CYS	0	-0.084	-0.059	2.196	-12.169	-11.488	5.289	-1.767	-4.203	0.023
5	A	5	GLU	-1	-0.905	-0.939	2.105	-7.273	-7.116	6.111	-2.950	-3.318	-0.039
6	A	6	VAL	0	-0.024	-0.019	2.487	-0.103	0.872	0.863	-0.474	-1.364	0.000
7	A	7	SER	0	0.003	0.014	4.772	0.040	0.061	-0.001	-0.004	-0.015	0.000
8	A	8	LYS	1	0.979	1.006	8.279	-1.067	-1.067	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.014	-0.026	10.753	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.075	-0.054	14.230	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.008	-0.008	15.616	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.027	0.043	14.243	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.035	-0.019	7.367	0.148	0.148	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.888	9.870	0.414	0.414	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.011	-0.021	4.591	0.154	0.316	-0.001	-0.006	-0.155	0.000
16	A	16	ASN	0	0.035	0.009	6.528	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.809	-0.907	7.546	0.457	0.457	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.901	0.954	10.777	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.841	0.923	6.147	-1.542	-1.542	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.053	-0.020	10.138	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.021	0.003	6.340	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.041	0.014	9.957	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.001	-0.016	9.821	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.013	-0.001	7.298	0.134	0.134	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.002	-0.002	2.776	-0.999	-0.499	0.193	-0.173	-0.520	-0.001
26	A	27	PRO	0	0.005	-0.005	4.469	-0.826	-0.532	-0.001	-0.073	-0.220	0.000
27	A	28	ASP	-1	-0.943	-0.969	2.246	-20.222	-17.275	1.478	-2.103	-2.322	-0.032
28	A	29	LEU	0	0.027	0.022	2.553	-9.837	-5.873	3.560	-2.717	-4.807	-0.018
29	A	30	PRO	0	0.020	0.000	2.833	-0.277	0.722	0.225	-0.131	-1.093	0.005
30	A	31	LYS	1	0.918	0.951	5.243	0.781	0.784	-0.001	-0.001	0.000	0.000
31	A	32	ASP	-1	-0.965	-0.988	8.550	0.221	0.221	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.012	-0.026	7.208	0.343	0.343	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.061	-0.030	9.398	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.023	0.013	11.210	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.001	0.005	8.026	0.140	0.140	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.019	-0.012	9.846	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.005	-0.013	8.226	0.167	0.167	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.016	-0.034	11.410	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.937	-0.981	13.498	0.333	0.333	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.052	-0.045	10.328	0.098	0.098	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.022	-0.011	13.371	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.041	0.028	11.163	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.015	0.040	14.877	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.084	-0.056	17.160	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.089	0.031	11.293	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.030	0.019	15.464	0.075	0.075	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.068	0.026	15.275	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.029	0.025	15.597	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.072	-0.046	11.657	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.038	0.009	10.110	-0.300	-0.300	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.027	0.014	12.323	0.088	0.088	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.035	-0.008	10.200	0.125	0.125	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.002	0.022	6.287	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.012	-0.015	11.850	0.125	0.125	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.936	0.970	13.541	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.004	0.015	11.969	0.086	0.086	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.028	-0.012	14.572	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.036	0.020	15.488	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.018	-0.003	13.361	0.010	0.010	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.026	-0.014	14.444	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.007	-0.010	13.576	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.742	-0.810	16.061	0.100	0.100	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.905	0.933	17.140	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.044	-0.004	14.744	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.917	-0.956	16.980	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.067	-0.023	16.574	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.001	-0.005	20.115	0.024	0.024	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.895	0.924	21.574	0.237	0.237	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.030	0.024	18.812	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.050	-0.026	19.731	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.021	-0.022	20.074	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.873	-0.923	20.647	-0.384	-0.384	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.005	-0.020	19.791	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.026	-0.031	19.557	0.054	0.054	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.045	0.024	15.633	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.033	-0.031	18.880	0.044	0.044	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.006	0.004	18.286	0.028	0.028	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.018	0.008	16.944	0.031	0.031	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.033	0.022	19.865	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.004	-0.004	19.795	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.008	-0.005	18.715	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.796	-0.879	19.058	0.038	0.038	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.004	-0.016	19.017	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.048	-0.022	21.055	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.040	-0.033	21.588	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.030	-0.009	19.233	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.031	-0.026	22.794	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.013	0.020	22.060	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.032	0.002	25.693	0.020	0.020	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.025	-0.020	28.047	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.022	0.014	26.425	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.022	-0.003	24.022	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.022	0.005	27.277	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.061	0.022	23.006	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.034	0.024	25.373	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.088	-0.054	24.929	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.024	-0.010	20.798	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.025	-0.013	20.013	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.002	0.001	23.599	0.025	0.025	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.000	0.000	23.550	0.016	0.016	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.041	-0.004	22.550	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.023	0.007	24.874	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.012	0.016	24.047	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.008	0.003	24.131	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.803	-0.894	23.777	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.008	-0.003	23.888	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.039	-0.037	25.899	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.076	-0.052	26.133	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.017	0.002	24.051	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.956	0.974	27.356	0.069	0.069	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.025	0.003	27.796	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.042	0.017	31.175	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.072	-0.038	33.703	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.023	0.015	31.987	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.006	0.014	31.719	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.058	0.007	34.901	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.028	-0.020	35.877	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.031	-0.020	32.138	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.059	0.026	30.701	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.975	0.987	32.334	0.124	0.124	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.001	-0.011	30.838	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.004	0.018	26.895	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.007	-0.010	30.245	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.834	-0.897	28.753	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.053	-0.010	28.162	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.002	-0.004	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.881	-0.888	28.420	0.048	0.048	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.008	0.006	28.958	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.108	-0.101	27.400	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.035	0.004	28.831	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.917	0.984	31.086	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.002	0.010	30.642	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.048	-0.019	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.920	-0.979	32.438	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.013	-0.004	33.671	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.963	0.980	36.895	0.058	0.058	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.023	0.017	40.252	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.007	-0.001	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.014	0.009	37.161	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.019	-0.003	40.430	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.001	-0.014	41.351	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.024	-0.006	34.763	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.046	0.004	36.053	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.015	0.014	38.069	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.082	-0.050	34.766	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.006	0.001	32.791	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.025	0.009	35.542	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.888	0.925	33.225	0.030	0.030	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.037	0.003	32.790	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.896	-0.957	33.121	0.028	0.028	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.899	0.963	31.475	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.039	0.026	33.303	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.036	-0.018	32.418	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.053	0.012	33.725	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.021	0.010	35.477	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.007	-0.023	35.069	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.012	0.017	34.254	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.003	-0.017	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.022	-0.007	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.035	-0.020	41.834	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.875	-0.906	44.703	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.019	-0.002	42.387	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.003	-0.006	42.357	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.041	-0.001	45.571	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.008	-0.006	46.792	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.052	-0.018	39.616	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.067	0.025	41.524	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.023	-0.002	43.434	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.002	-0.007	43.039	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.016	0.010	38.474	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.942	-0.976	41.361	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.043	-0.023	37.817	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.027	0.005	38.012	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.844	-0.885	36.979	0.035	0.035	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.062	-0.096	35.786	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.010	0.001	37.240	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.067	-0.035	34.474	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.034	0.001	38.039	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.021	0.024	36.859	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.951	-0.978	39.283	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.048	-0.017	39.150	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.046	-0.032	42.083	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.004	0.009	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.010	-0.006	46.824	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.006	-0.012	49.892	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.010	0.010	47.503	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.009	0.011	48.578	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.966	0.972	51.557	0.012	0.012	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.021	-0.029	52.904	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.010	0.012	43.646	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.030	-0.004	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.001	0.010	48.176	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.048	-0.035	49.845	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.033	-0.002	44.837	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.016	-0.002	46.035	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.020	-0.008	40.955	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.003	0.003	41.221	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.019	0.012	39.232	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.030	0.022	40.523	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.006	-0.008	38.374	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.042	0.000	41.972	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.044	0.038	41.160	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.038	0.003	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.000	0.000	43.619	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.028	0.024	46.764	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.046	-0.018	46.683	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.026	0.014	51.886	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.124	-0.065	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.091	0.040	57.565	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	CYS	0	-0.022	-0.014	59.860	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.892	-0.948	56.752	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.011	0.037	53.151	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.019	-0.024	56.306	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.056	-0.018	51.315	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.112	0.046	48.550	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.833	0.926	53.619	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.936	0.948	55.971	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.099	0.068	46.590	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.015	0.000	49.767	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.070	-0.038	52.612	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.917	-0.950	53.953	0.007	0.007	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.060	-0.032	48.943	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.009	0.008	49.385	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.944	-0.982	49.084	0.027	0.027	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.005	0.007	45.459	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.041	-0.006	44.730	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.018	0.002	41.724	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.000	-0.017	42.302	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	230	TRP	0	-0.021	-0.020	32.358	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.949	0.979	37.518	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.036	-0.023	32.761	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.088	0.039	32.489	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.011	0.003	31.464	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.956	-0.962	33.706	0.062	0.062	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.009	-0.032	36.510	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.893	0.949	29.752	-0.087	-0.087	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.083	0.052	35.753	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.121	-0.022	39.039	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.033	-0.014	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	0.023	0.030	45.163	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.010	-0.027	46.664	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.076	0.050	48.506	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.053	-0.026	50.408	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.065	-0.030	47.054	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.019	0.003	47.811	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.036	-0.034	49.924	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.882	-0.927	52.328	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	250	ASN	0	0.002	0.017	54.210	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.112	-0.080	57.104	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.907	-0.946	57.803	0.006	0.006	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.979	0.987	52.047	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	254	PHE	0	-0.020	0.001	55.559	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.029	0.006	54.645	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.079	0.030	52.909	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	TYR	0	0.021	-0.006	54.164	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.916	0.961	56.079	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	259	TYR	0	0.006	0.018	58.831	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	PRO	0	-0.015	-0.018	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.061	0.036	63.695	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.946	0.954	64.246	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.011	-0.010	68.035	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	PRO	0	0.022	0.019	65.457	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.015	-0.003	65.206	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:1:HIS)