FMO DATABASE

FMODB ID: 94V22

Calculation Name: 2YJN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YJN

Chain ID: B

ChEMBL ID:

UniProt ID: A4F7P2

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5558100.710707
FMO2-HF: Nuclear repulsion	5423184.329091
FMO2-HF: Total energy	-134916.381616
FMO2-MP2: Total energy	-135312.526397

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(B:20:HIS)

Summations of interaction energy for fragment #1(B:20: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.
-3.633	-1.43	0.005	-0.856	-1.353	0.003

Interaction energy analysis for fragmet #1(B:20:HIS)

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 : -0.011

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	B	22	THR	0	0.031	0.025	3.885	0.365	2.197	-0.014	-0.762	-1.056	0.003
4	B	23	THR	0	0.014	-0.019	5.957	-0.424	-0.424	0.000	0.000	0.000	0.000
5	B	24	THR	0	0.006	0.001	9.060	-0.165	-0.165	0.000	0.000	0.000	0.000
6	B	25	ASP	-1	-0.843	-0.926	8.834	-1.136	-1.136	0.000	0.000	0.000	0.000
7	B	26	ARG	1	0.910	0.989	7.099	-2.502	-2.502	0.000	0.000	0.000	0.000
8	B	27	ALA	0	-0.042	-0.023	9.706	-0.112	-0.112	0.000	0.000	0.000	0.000
9	B	28	GLY	0	-0.010	-0.001	13.192	-0.060	-0.060	0.000	0.000	0.000	0.000
10	B	29	LEU	0	0.090	0.046	9.496	0.005	0.005	0.000	0.000	0.000	0.000
11	B	30	GLY	0	-0.006	-0.022	13.094	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	31	ARG	1	0.930	0.966	14.555	-0.238	-0.238	0.000	0.000	0.000	0.000
13	B	32	GLN	0	-0.044	-0.036	15.447	-0.020	-0.020	0.000	0.000	0.000	0.000
14	B	33	LEU	0	-0.013	-0.011	12.634	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	34	GLN	0	-0.057	-0.048	17.255	-0.027	-0.027	0.000	0.000	0.000	0.000
16	B	35	MET	0	-0.005	0.024	19.909	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	36	ILE	0	0.018	0.020	20.239	0.000	0.000	0.000	0.000	0.000	0.000
18	B	37	ARG	1	0.921	0.971	21.291	-0.191	-0.191	0.000	0.000	0.000	0.000
19	B	38	GLY	0	0.003	0.009	23.062	0.002	0.002	0.000	0.000	0.000	0.000
20	B	39	LEU	0	-0.026	-0.015	25.327	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	40	HIS	0	0.006	-0.005	23.680	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	41	TRP	0	0.057	0.007	26.587	0.007	0.007	0.000	0.000	0.000	0.000
23	B	42	GLY	0	-0.009	0.008	28.926	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	43	TYR	0	-0.024	-0.033	28.951	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	44	GLY	0	0.007	0.003	31.293	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	45	SER	0	-0.035	-0.034	32.690	0.003	0.003	0.000	0.000	0.000	0.000
27	B	46	ASN	0	-0.088	-0.052	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	47	GLY	0	-0.007	0.011	36.186	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	48	ASP	-1	-0.813	-0.898	33.566	-0.033	-0.033	0.000	0.000	0.000	0.000
30	B	49	PRO	0	0.068	0.019	34.068	0.007	0.007	0.000	0.000	0.000	0.000
31	B	50	TYR	0	0.044	0.025	27.099	0.009	0.009	0.000	0.000	0.000	0.000
32	B	51	PRO	0	0.003	0.002	28.522	0.005	0.005	0.000	0.000	0.000	0.000
33	B	52	MET	0	0.048	0.017	28.375	0.015	0.015	0.000	0.000	0.000	0.000
34	B	53	LEU	0	-0.056	-0.019	29.643	0.018	0.018	0.000	0.000	0.000	0.000
35	B	54	LEU	0	0.002	0.002	24.844	0.015	0.015	0.000	0.000	0.000	0.000
36	B	55	CYS	0	-0.095	-0.041	24.512	0.017	0.017	0.000	0.000	0.000	0.000
37	B	56	GLY	0	0.016	0.006	24.958	0.027	0.027	0.000	0.000	0.000	0.000
38	B	57	HIS	0	-0.008	-0.045	26.884	0.011	0.011	0.000	0.000	0.000	0.000
39	B	58	ASP	-1	-0.821	-0.903	28.351	0.110	0.110	0.000	0.000	0.000	0.000
40	B	59	ASP	-1	-0.880	-0.957	29.412	0.159	0.159	0.000	0.000	0.000	0.000
41	B	60	ASP	-1	-0.919	-0.956	31.425	0.052	0.052	0.000	0.000	0.000	0.000
42	B	61	PRO	0	-0.055	-0.031	31.679	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	62	GLN	0	0.100	0.036	34.071	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	63	ARG	1	0.971	0.991	37.505	-0.049	-0.049	0.000	0.000	0.000	0.000
45	B	64	ARG	1	0.831	0.909	33.435	-0.066	-0.066	0.000	0.000	0.000	0.000
46	B	65	TYR	0	0.062	0.015	30.872	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	66	ARG	1	0.967	1.001	37.296	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	67	SER	0	-0.013	-0.002	39.413	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	68	MET	0	-0.028	-0.019	33.108	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	69	ARG	1	0.900	0.960	38.672	0.007	0.007	0.000	0.000	0.000	0.000
51	B	70	GLU	-1	-0.999	-0.990	41.069	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	71	SER	0	-0.006	-0.003	40.869	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	72	GLY	0	0.041	0.035	41.654	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	73	VAL	0	0.008	-0.020	38.281	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	74	ARG	1	0.922	0.971	38.206	0.032	0.032	0.000	0.000	0.000	0.000
56	B	75	ARG	1	0.859	0.947	34.409	0.114	0.114	0.000	0.000	0.000	0.000
57	B	76	SER	0	-0.026	-0.034	32.160	0.004	0.004	0.000	0.000	0.000	0.000
58	B	77	ARG	1	0.896	0.953	31.843	0.051	0.051	0.000	0.000	0.000	0.000
59	B	78	THR	0	-0.052	-0.006	28.219	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	79	GLU	-1	-0.920	-0.981	30.402	-0.125	-0.125	0.000	0.000	0.000	0.000
61	B	80	THR	0	-0.020	-0.001	28.501	0.003	0.003	0.000	0.000	0.000	0.000
62	B	81	TRP	0	0.080	0.064	31.557	0.021	0.021	0.000	0.000	0.000	0.000
63	B	82	VAL	0	-0.038	-0.026	32.582	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	83	VAL	0	0.039	0.030	34.545	0.006	0.006	0.000	0.000	0.000	0.000
65	B	84	ALA	0	-0.015	-0.015	35.623	0.000	0.000	0.000	0.000	0.000	0.000
66	B	85	ASP	-1	-0.856	-0.915	37.613	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	86	HIS	0	0.005	0.001	40.142	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	87	ALA	0	0.048	0.039	41.238	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	88	THR	0	-0.035	-0.030	40.371	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	89	ALA	0	-0.047	-0.035	36.920	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	90	ARG	1	0.970	0.985	37.138	0.073	0.073	0.000	0.000	0.000	0.000
72	B	91	GLN	0	-0.017	-0.007	39.232	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	92	VAL	0	0.003	-0.004	35.079	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	93	LEU	0	-0.088	-0.047	32.390	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	94	ASP	-1	-0.901	-0.947	35.340	-0.116	-0.116	0.000	0.000	0.000	0.000
76	B	95	ASP	-1	-0.927	-0.956	37.587	-0.153	-0.153	0.000	0.000	0.000	0.000
77	B	96	PRO	0	-0.021	-0.013	35.614	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	97	ALA	0	-0.020	0.003	34.481	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	98	PHE	0	0.018	0.002	32.660	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	99	THR	0	0.032	0.017	28.929	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	100	ARG	1	0.774	0.858	24.298	0.224	0.224	0.000	0.000	0.000	0.000
82	B	101	ALA	0	0.027	0.029	23.903	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	102	THR	0	-0.014	-0.025	20.820	0.035	0.035	0.000	0.000	0.000	0.000
84	B	103	GLY	0	0.036	0.037	23.554	0.006	0.006	0.000	0.000	0.000	0.000
85	B	104	ARG	1	0.904	0.930	25.923	0.171	0.171	0.000	0.000	0.000	0.000
86	B	105	THR	0	-0.054	-0.030	23.838	0.005	0.005	0.000	0.000	0.000	0.000
87	B	106	PRO	0	0.018	0.019	25.448	0.011	0.011	0.000	0.000	0.000	0.000
88	B	107	GLU	-1	-0.812	-0.941	27.356	-0.195	-0.195	0.000	0.000	0.000	0.000
89	B	108	TRP	0	-0.030	-0.040	25.295	0.005	0.005	0.000	0.000	0.000	0.000
90	B	109	MET	0	0.014	0.025	23.437	0.003	0.003	0.000	0.000	0.000	0.000
91	B	110	ARG	1	0.942	0.981	23.967	0.201	0.201	0.000	0.000	0.000	0.000
92	B	111	ALA	0	-0.066	-0.024	25.114	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	112	ALA	0	-0.045	-0.021	24.465	0.017	0.017	0.000	0.000	0.000	0.000
94	B	113	GLY	0	-0.005	0.010	22.703	0.029	0.029	0.000	0.000	0.000	0.000
95	B	114	ALA	0	-0.022	-0.019	19.395	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	115	PRO	0	0.034	0.021	18.756	0.031	0.031	0.000	0.000	0.000	0.000
97	B	116	PRO	0	0.035	0.000	18.502	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	117	ALA	0	-0.009	-0.013	17.420	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	118	GLU	-1	-0.852	-0.891	14.443	-0.752	-0.752	0.000	0.000	0.000	0.000
100	B	119	TRP	0	-0.032	-0.039	13.465	-0.044	-0.044	0.000	0.000	0.000	0.000
101	B	120	ALA	0	-0.033	-0.032	14.116	0.057	0.057	0.000	0.000	0.000	0.000
102	B	121	GLN	0	-0.054	-0.018	13.589	0.081	0.081	0.000	0.000	0.000	0.000
103	B	122	PRO	0	0.047	0.015	10.209	0.002	0.002	0.000	0.000	0.000	0.000
104	B	123	PHE	0	0.015	0.002	10.713	0.039	0.039	0.000	0.000	0.000	0.000
105	B	124	ARG	1	0.907	0.944	15.121	0.357	0.357	0.000	0.000	0.000	0.000
106	B	125	ASP	-1	-0.833	-0.900	15.768	-0.840	-0.840	0.000	0.000	0.000	0.000
107	B	126	VAL	0	-0.063	-0.026	14.651	0.026	0.026	0.000	0.000	0.000	0.000
108	B	127	HIS	0	-0.061	-0.020	17.582	0.035	0.035	0.000	0.000	0.000	0.000
109	B	128	ALA	0	-0.016	-0.003	20.667	0.035	0.035	0.000	0.000	0.000	0.000
110	B	129	ALA	0	-0.013	0.012	19.390	0.010	0.010	0.000	0.000	0.000	0.000
111	B	130	SER	0	0.002	-0.016	21.511	0.058	0.058	0.000	0.000	0.000	0.000
112	B	131	TRP	0	0.016	-0.007	23.547	-0.027	-0.027	0.000	0.000	0.000	0.000
113	B	132	GLU	-1	-0.901	-0.945	25.319	-0.192	-0.192	0.000	0.000	0.000	0.000
114	B	133	GLY	0	0.029	0.024	28.246	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	134	GLU	-1	-0.902	-0.945	29.128	-0.170	-0.170	0.000	0.000	0.000	0.000
116	B	135	VAL	0	-0.010	-0.012	30.719	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	136	PRO	0	-0.034	-0.017	30.875	0.006	0.006	0.000	0.000	0.000	0.000
118	B	137	ASP	-1	-0.895	-0.937	33.167	-0.068	-0.068	0.000	0.000	0.000	0.000
119	B	138	VAL	0	0.009	0.015	35.580	0.008	0.008	0.000	0.000	0.000	0.000
120	B	139	GLY	0	-0.050	-0.011	36.337	0.006	0.006	0.000	0.000	0.000	0.000
121	B	140	GLU	-1	-0.851	-0.960	35.660	-0.049	-0.049	0.000	0.000	0.000	0.000
122	B	141	LEU	0	-0.040	-0.015	31.084	0.008	0.008	0.000	0.000	0.000	0.000
123	B	142	ALA	0	-0.020	-0.023	34.133	0.009	0.009	0.000	0.000	0.000	0.000
124	B	143	GLU	-1	-0.942	-0.947	36.207	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	144	SER	0	-0.047	-0.028	31.250	0.013	0.013	0.000	0.000	0.000	0.000
126	B	145	PHE	0	-0.015	-0.031	30.036	0.011	0.011	0.000	0.000	0.000	0.000
127	B	146	ALA	0	0.048	0.042	33.425	0.009	0.009	0.000	0.000	0.000	0.000
128	B	147	GLY	0	-0.025	-0.010	36.050	0.007	0.007	0.000	0.000	0.000	0.000
129	B	148	LEU	0	-0.028	-0.004	29.357	0.006	0.006	0.000	0.000	0.000	0.000
130	B	149	LEU	0	-0.010	0.000	33.042	0.013	0.013	0.000	0.000	0.000	0.000
131	B	150	PRO	0	-0.015	-0.004	34.068	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	151	GLY	0	0.020	0.011	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	152	ALA	0	0.029	0.001	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	153	GLY	0	0.008	0.020	38.775	0.005	0.005	0.000	0.000	0.000	0.000
135	B	154	ALA	0	-0.013	-0.016	33.690	0.010	0.010	0.000	0.000	0.000	0.000
136	B	155	ARG	1	0.754	0.846	32.518	-0.171	-0.171	0.000	0.000	0.000	0.000
137	B	156	LEU	0	0.016	0.008	30.821	0.015	0.015	0.000	0.000	0.000	0.000
138	B	157	ASP	-1	-0.760	-0.892	28.022	0.220	0.220	0.000	0.000	0.000	0.000
139	B	158	LEU	0	0.053	0.024	28.360	0.008	0.008	0.000	0.000	0.000	0.000
140	B	159	VAL	0	-0.003	0.006	23.760	-0.007	-0.007	0.000	0.000	0.000	0.000
141	B	160	GLY	0	-0.004	-0.018	23.574	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	161	ASP	-1	-0.841	-0.918	24.293	0.224	0.224	0.000	0.000	0.000	0.000
143	B	162	PHE	0	0.006	-0.007	27.097	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	163	ALA	0	-0.001	-0.001	26.913	-0.014	-0.014	0.000	0.000	0.000	0.000
145	B	164	TRP	0	-0.046	-0.041	18.302	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	165	GLN	0	-0.106	-0.051	22.982	-0.019	-0.019	0.000	0.000	0.000	0.000
147	B	166	VAL	0	0.023	0.026	25.476	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	167	PRO	0	-0.014	-0.004	23.139	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	168	VAL	0	-0.004	0.003	20.509	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	169	GLN	0	0.025	0.027	23.092	-0.013	-0.013	0.000	0.000	0.000	0.000
151	B	170	GLY	0	0.032	0.012	26.366	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	171	MET	0	-0.065	-0.034	22.753	-0.018	-0.018	0.000	0.000	0.000	0.000
153	B	172	THR	0	-0.087	-0.052	23.790	-0.022	-0.022	0.000	0.000	0.000	0.000
154	B	173	ALA	0	-0.060	-0.016	25.388	-0.007	-0.007	0.000	0.000	0.000	0.000
155	B	174	VAL	0	0.010	0.033	26.673	0.002	0.002	0.000	0.000	0.000	0.000
156	B	175	LEU	0	0.045	0.018	29.105	0.003	0.003	0.000	0.000	0.000	0.000
157	B	176	GLY	0	-0.019	-0.019	28.468	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	177	ALA	0	-0.014	-0.016	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	178	ALA	0	0.015	0.004	20.311	-0.039	-0.039	0.000	0.000	0.000	0.000
160	B	179	GLY	0	-0.002	-0.003	17.684	0.022	0.022	0.000	0.000	0.000	0.000
161	B	180	VAL	0	-0.036	-0.016	17.169	0.042	0.042	0.000	0.000	0.000	0.000
162	B	181	LEU	0	0.055	0.036	13.600	0.050	0.050	0.000	0.000	0.000	0.000
163	B	182	ARG	1	0.990	0.980	16.060	-0.241	-0.241	0.000	0.000	0.000	0.000
164	B	183	GLY	0	0.003	-0.006	14.407	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	184	ALA	0	0.051	0.035	11.615	0.060	0.060	0.000	0.000	0.000	0.000
166	B	185	ALA	0	0.053	0.021	12.603	-0.027	-0.027	0.000	0.000	0.000	0.000
167	B	186	TRP	0	-0.054	-0.029	14.997	-0.039	-0.039	0.000	0.000	0.000	0.000
168	B	187	ASP	-1	-0.886	-0.950	10.008	0.919	0.919	0.000	0.000	0.000	0.000
169	B	188	ALA	0	-0.009	-0.003	11.949	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	189	ARG	1	0.885	0.981	12.836	-0.401	-0.401	0.000	0.000	0.000	0.000
171	B	190	VAL	0	0.007	-0.008	13.684	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	191	SER	0	-0.001	-0.019	13.383	-0.063	-0.063	0.000	0.000	0.000	0.000
173	B	192	LEU	0	0.008	0.008	15.314	-0.042	-0.042	0.000	0.000	0.000	0.000
174	B	193	ASP	-1	-0.805	-0.922	18.230	0.057	0.057	0.000	0.000	0.000	0.000
175	B	194	ALA	0	-0.002	-0.009	14.812	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	195	GLN	0	-0.007	0.010	16.881	-0.066	-0.066	0.000	0.000	0.000	0.000
177	B	196	LEU	0	-0.010	-0.011	18.611	-0.023	-0.023	0.000	0.000	0.000	0.000
178	B	197	SER	0	-0.042	-0.016	20.403	0.025	0.025	0.000	0.000	0.000	0.000
179	B	198	PRO	0	0.036	0.042	17.256	0.020	0.020	0.000	0.000	0.000	0.000
180	B	199	GLN	0	-0.002	-0.013	14.487	0.088	0.088	0.000	0.000	0.000	0.000
181	B	200	GLN	0	-0.031	-0.033	15.258	-0.017	-0.017	0.000	0.000	0.000	0.000
182	B	201	LEU	0	0.048	0.027	10.700	-0.038	-0.038	0.000	0.000	0.000	0.000
183	B	202	ALA	0	0.032	0.016	9.962	0.095	0.095	0.000	0.000	0.000	0.000
184	B	203	VAL	0	-0.006	0.003	9.831	0.145	0.145	0.000	0.000	0.000	0.000
185	B	204	THR	0	0.009	-0.007	9.746	-0.108	-0.108	0.000	0.000	0.000	0.000
186	B	205	GLU	-1	-0.897	-0.964	5.290	3.348	3.348	0.000	0.000	0.000	0.000
187	B	206	ALA	0	0.014	-0.003	5.685	0.131	0.131	0.000	0.000	0.000	0.000
188	B	207	ALA	0	0.027	0.030	7.743	-0.294	-0.294	0.000	0.000	0.000	0.000
189	B	208	VAL	0	-0.024	-0.021	5.380	-0.202	-0.202	0.000	0.000	0.000	0.000
190	B	209	ALA	0	-0.036	-0.011	3.325	-1.153	-0.836	0.020	-0.091	-0.246	0.000
191	B	210	ALA	0	-0.003	0.013	4.764	-0.234	-0.180	-0.001	-0.003	-0.051	0.000
192	B	211	LEU	0	-0.041	-0.021	8.301	0.033	0.033	0.000	0.000	0.000	0.000
193	B	212	PRO	0	-0.020	0.013	9.552	-0.334	-0.334	0.000	0.000	0.000	0.000
194	B	213	ALA	0	-0.016	-0.026	10.849	0.051	0.051	0.000	0.000	0.000	0.000
195	B	214	ASP	-1	-0.864	-0.940	12.904	-0.890	-0.890	0.000	0.000	0.000	0.000
196	B	215	PRO	0	0.004	0.007	15.623	0.108	0.108	0.000	0.000	0.000	0.000
197	B	216	ALA	0	0.051	0.016	18.819	0.046	0.046	0.000	0.000	0.000	0.000
198	B	217	LEU	0	0.057	0.006	16.928	0.038	0.038	0.000	0.000	0.000	0.000
199	B	218	ARG	1	0.891	0.973	11.812	1.083	1.083	0.000	0.000	0.000	0.000
200	B	219	ALA	0	0.042	0.004	16.543	0.062	0.062	0.000	0.000	0.000	0.000
201	B	220	LEU	0	0.000	0.001	19.955	0.046	0.046	0.000	0.000	0.000	0.000
202	B	221	PHE	0	-0.010	-0.010	12.815	0.046	0.046	0.000	0.000	0.000	0.000
203	B	222	ALA	0	-0.034	-0.008	17.951	0.055	0.055	0.000	0.000	0.000	0.000
204	B	223	GLY	0	0.048	0.010	19.528	0.037	0.037	0.000	0.000	0.000	0.000
205	B	224	ALA	0	0.029	0.020	19.997	0.026	0.026	0.000	0.000	0.000	0.000
206	B	225	GLU	-1	-0.756	-0.891	19.638	0.160	0.160	0.000	0.000	0.000	0.000
207	B	226	MET	0	-0.060	-0.008	21.705	0.010	0.010	0.000	0.000	0.000	0.000
208	B	227	THR	0	-0.010	0.003	24.704	0.010	0.010	0.000	0.000	0.000	0.000
209	B	228	ALA	0	0.014	0.018	23.558	0.011	0.011	0.000	0.000	0.000	0.000
210	B	229	ASN	0	-0.048	-0.054	23.463	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	230	THR	0	0.031	0.012	27.038	0.001	0.001	0.000	0.000	0.000	0.000
212	B	231	VAL	0	0.001	-0.001	28.717	0.002	0.002	0.000	0.000	0.000	0.000
213	B	232	VAL	0	-0.040	-0.025	27.541	0.007	0.007	0.000	0.000	0.000	0.000
214	B	233	ASP	-1	-0.793	-0.877	30.295	0.072	0.072	0.000	0.000	0.000	0.000
215	B	234	ALA	0	0.002	0.006	32.779	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	235	VAL	0	0.003	-0.001	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	236	LEU	0	-0.040	-0.014	33.526	0.004	0.004	0.000	0.000	0.000	0.000
218	B	237	ALA	0	-0.010	-0.010	36.226	0.000	0.000	0.000	0.000	0.000	0.000
219	B	238	VAL	0	-0.025	-0.023	38.679	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	239	SER	0	-0.036	-0.013	39.036	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	240	ALA	0	-0.037	-0.007	40.931	0.002	0.002	0.000	0.000	0.000	0.000
222	B	241	GLU	-1	-0.912	-0.961	42.835	0.033	0.033	0.000	0.000	0.000	0.000
223	B	242	PRO	0	-0.015	-0.005	45.082	0.002	0.002	0.000	0.000	0.000	0.000
224	B	243	GLY	0	-0.004	-0.008	48.192	0.000	0.000	0.000	0.000	0.000	0.000
225	B	244	LEU	0	-0.012	-0.021	41.978	0.000	0.000	0.000	0.000	0.000	0.000
226	B	245	ALA	0	0.040	0.029	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	246	GLU	-1	-0.875	-0.958	44.761	0.046	0.046	0.000	0.000	0.000	0.000
228	B	247	ARG	1	0.781	0.865	46.950	-0.011	-0.011	0.000	0.000	0.000	0.000
229	B	248	ILE	0	-0.090	-0.010	41.939	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	249	ALA	0	0.013	-0.005	44.418	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	250	ASP	-1	-0.955	-0.957	45.764	0.020	0.020	0.000	0.000	0.000	0.000
232	B	251	ASP	-1	-0.993	-0.991	46.993	-0.006	-0.006	0.000	0.000	0.000	0.000
233	B	252	PRO	0	0.015	0.045	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	253	ALA	0	-0.081	0.040	40.816	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	254	ALA	0	0.171	-0.028	38.973	0.005	0.005	0.000	0.000	0.000	0.000
236	B	255	ALA	0	0.071	-0.003	39.621	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	256	GLN	0	0.067	0.013	39.126	0.004	0.004	0.000	0.000	0.000	0.000
238	B	257	ARG	1	0.923	0.959	39.579	0.017	0.017	0.000	0.000	0.000	0.000
239	B	258	THR	0	0.044	0.035	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	259	VAL	0	0.005	0.008	34.304	0.002	0.002	0.000	0.000	0.000	0.000
241	B	260	ALA	0	-0.041	-0.016	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	261	GLU	-1	-0.703	-0.831	37.808	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	262	VAL	0	0.029	0.007	33.776	0.002	0.002	0.000	0.000	0.000	0.000
244	B	263	LEU	0	-0.048	-0.005	31.603	0.002	0.002	0.000	0.000	0.000	0.000
245	B	264	ARG	1	0.709	0.843	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	265	LEU	0	-0.053	-0.034	36.421	0.000	0.000	0.000	0.000	0.000	0.000
247	B	266	HIS	0	-0.025	-0.023	31.957	0.009	0.009	0.000	0.000	0.000	0.000
248	B	267	PRO	0	-0.006	0.013	30.904	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	268	ALA	0	0.029	0.015	26.740	0.007	0.007	0.000	0.000	0.000	0.000
250	B	269	LEU	0	-0.064	-0.017	24.280	0.004	0.004	0.000	0.000	0.000	0.000
251	B	270	HIS	0	-0.034	-0.022	27.172	0.002	0.002	0.000	0.000	0.000	0.000
252	B	271	LEU	0	-0.051	-0.035	26.431	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	272	GLU	-1	-0.680	-0.848	27.172	-0.187	-0.187	0.000	0.000	0.000	0.000
254	B	273	ARG	1	0.805	0.918	22.234	0.300	0.300	0.000	0.000	0.000	0.000
255	B	274	ARG	1	0.902	0.942	26.635	0.158	0.158	0.000	0.000	0.000	0.000
256	B	275	THR	0	-0.044	-0.037	27.165	0.002	0.002	0.000	0.000	0.000	0.000
257	B	276	ALA	0	0.065	0.062	29.644	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	277	THR	0	-0.049	-0.024	31.369	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	278	ALA	0	0.027	0.010	33.428	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	279	GLU	-1	-0.916	-0.965	37.158	-0.146	-0.146	0.000	0.000	0.000	0.000
261	B	280	VAL	0	-0.004	0.010	37.630	0.004	0.004	0.000	0.000	0.000	0.000
262	B	281	ARG	1	0.787	0.909	40.200	0.092	0.092	0.000	0.000	0.000	0.000
263	B	282	LEU	0	0.005	0.005	38.658	0.002	0.002	0.000	0.000	0.000	0.000
264	B	283	GLY	0	0.019	-0.001	42.529	0.003	0.003	0.000	0.000	0.000	0.000
265	B	284	GLU	-1	-0.871	-0.949	45.521	-0.068	-0.068	0.000	0.000	0.000	0.000
266	B	285	HIS	0	-0.019	-0.003	41.121	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	286	VAL	0	-0.004	-0.003	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	287	ILE	0	-0.055	-0.010	35.402	0.001	0.001	0.000	0.000	0.000	0.000
269	B	288	GLY	0	0.102	0.028	36.473	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	289	GLU	-1	-0.949	-0.975	33.957	-0.246	-0.246	0.000	0.000	0.000	0.000
271	B	290	GLY	0	-0.019	-0.022	29.954	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	291	GLU	-1	-0.860	-0.909	29.581	-0.187	-0.187	0.000	0.000	0.000	0.000
273	B	292	GLU	-1	-0.962	-0.991	25.363	-0.193	-0.193	0.000	0.000	0.000	0.000
274	B	293	VAL	0	0.044	0.021	29.770	0.021	0.021	0.000	0.000	0.000	0.000
275	B	294	VAL	0	-0.050	-0.032	27.654	-0.011	-0.011	0.000	0.000	0.000	0.000
276	B	295	VAL	0	0.016	0.012	30.395	0.014	0.014	0.000	0.000	0.000	0.000
277	B	296	VAL	0	-0.038	-0.030	31.231	0.004	0.004	0.000	0.000	0.000	0.000
278	B	297	VAL	0	0.071	0.037	31.487	0.008	0.008	0.000	0.000	0.000	0.000
279	B	298	ALA	0	0.008	0.003	32.400	0.005	0.005	0.000	0.000	0.000	0.000
280	B	299	ALA	0	-0.075	-0.030	34.233	0.007	0.007	0.000	0.000	0.000	0.000
281	B	300	ALA	0	0.075	0.037	36.785	0.004	0.004	0.000	0.000	0.000	0.000
282	B	301	ASN	0	-0.035	-0.020	35.505	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	302	ARG	1	0.888	0.931	36.750	-0.006	-0.006	0.000	0.000	0.000	0.000
284	B	303	ASP	-1	-0.798	-0.932	41.035	-0.025	-0.025	0.000	0.000	0.000	0.000
285	B	304	PRO	0	-0.091	-0.054	43.488	0.001	0.001	0.000	0.000	0.000	0.000
286	B	305	GLU	-1	-0.937	-0.954	46.956	-0.024	-0.024	0.000	0.000	0.000	0.000
287	B	306	VAL	0	-0.050	-0.012	43.772	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	307	PHE	0	-0.015	-0.008	41.239	0.000	0.000	0.000	0.000	0.000	0.000
289	B	308	ALA	0	0.055	0.032	46.168	0.003	0.003	0.000	0.000	0.000	0.000
290	B	309	GLU	-1	-0.901	-0.965	47.556	0.011	0.011	0.000	0.000	0.000	0.000
291	B	310	PRO	0	0.004	0.041	42.955	0.002	0.002	0.000	0.000	0.000	0.000
292	B	311	ASP	-1	-1.014	-1.016	41.524	0.018	0.018	0.000	0.000	0.000	0.000
293	B	312	ARG	1	0.943	0.988	42.516	-0.017	-0.017	0.000	0.000	0.000	0.000
294	B	313	LEU	0	-0.022	-0.017	39.975	-0.005	-0.005	0.000	0.000	0.000	0.000
295	B	314	ASP	-1	-0.895	-0.949	43.123	0.007	0.007	0.000	0.000	0.000	0.000
296	B	315	VAL	0	-0.027	-0.028	43.043	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	316	ASP	-1	-0.869	-0.896	45.001	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	317	ARG	1	0.860	0.942	43.810	0.005	0.005	0.000	0.000	0.000	0.000
299	B	318	PRO	0	-0.056	-0.034	46.934	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	319	ASP	-1	-0.875	-0.937	45.565	-0.026	-0.026	0.000	0.000	0.000	0.000
301	B	320	ALA	0	-0.041	-0.043	43.040	0.002	0.002	0.000	0.000	0.000	0.000
302	B	321	ASP	-1	-0.899	-0.933	42.781	-0.055	-0.055	0.000	0.000	0.000	0.000
303	B	322	ARG	1	0.861	0.930	38.164	0.024	0.024	0.000	0.000	0.000	0.000
304	B	323	ALA	0	0.009	0.017	36.330	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	324	LEU	0	-0.010	-0.026	32.785	0.008	0.008	0.000	0.000	0.000	0.000
306	B	325	SER	0	-0.147	-0.017	29.550	-0.013	-0.013	0.000	0.000	0.000	0.000
307	B	326	ALA	0	0.075	-0.009	26.704	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	327	HIS	1	0.774	0.877	22.211	0.223	0.223	0.000	0.000	0.000	0.000
309	B	328	ARG	1	0.899	0.948	27.635	0.104	0.104	0.000	0.000	0.000	0.000
310	B	329	GLY	0	0.051	0.011	31.223	0.018	0.018	0.000	0.000	0.000	0.000
311	B	330	HIS	0	-0.050	-0.006	25.339	0.002	0.002	0.000	0.000	0.000	0.000
312	B	331	PRO	0	0.047	0.038	28.448	0.013	0.013	0.000	0.000	0.000	0.000
313	B	332	GLY	0	0.022	0.020	28.360	-0.010	-0.010	0.000	0.000	0.000	0.000
314	B	333	ARG	1	0.835	0.878	28.922	0.199	0.199	0.000	0.000	0.000	0.000
315	B	334	LEU	0	-0.028	-0.009	22.931	0.011	0.011	0.000	0.000	0.000	0.000
316	B	335	GLU	-1	-0.691	-0.871	27.355	-0.095	-0.095	0.000	0.000	0.000	0.000
317	B	336	GLU	-1	-0.801	-0.905	29.766	-0.095	-0.095	0.000	0.000	0.000	0.000
318	B	337	LEU	0	-0.004	0.010	25.630	0.009	0.009	0.000	0.000	0.000	0.000
319	B	338	VAL	0	-0.029	-0.010	26.105	0.013	0.013	0.000	0.000	0.000	0.000
320	B	339	THR	0	0.000	-0.008	28.819	0.017	0.017	0.000	0.000	0.000	0.000
321	B	340	ALA	0	0.060	0.060	32.071	0.013	0.013	0.000	0.000	0.000	0.000
322	B	341	LEU	0	-0.015	-0.003	26.540	0.012	0.012	0.000	0.000	0.000	0.000
323	B	342	ALA	0	0.028	-0.006	30.712	0.015	0.015	0.000	0.000	0.000	0.000
324	B	343	THR	0	-0.021	-0.023	32.012	0.011	0.011	0.000	0.000	0.000	0.000
325	B	344	ALA	0	-0.019	-0.017	33.521	0.007	0.007	0.000	0.000	0.000	0.000
326	B	345	ALA	0	-0.020	-0.015	31.736	0.007	0.007	0.000	0.000	0.000	0.000
327	B	346	LEU	0	-0.047	-0.025	33.820	0.009	0.009	0.000	0.000	0.000	0.000
328	B	347	ARG	1	0.850	0.943	36.596	0.008	0.008	0.000	0.000	0.000	0.000
329	B	348	ALA	0	0.013	0.018	35.777	0.003	0.003	0.000	0.000	0.000	0.000
330	B	349	ALA	0	-0.065	-0.035	35.837	0.006	0.006	0.000	0.000	0.000	0.000
331	B	350	ALA	0	0.082	0.030	37.920	0.004	0.004	0.000	0.000	0.000	0.000
332	B	351	LYS	1	0.821	0.897	38.057	-0.055	-0.055	0.000	0.000	0.000	0.000
333	B	352	ALA	0	-0.045	-0.033	38.934	0.002	0.002	0.000	0.000	0.000	0.000
334	B	353	LEU	0	-0.019	0.009	38.571	0.004	0.004	0.000	0.000	0.000	0.000
335	B	354	PRO	0	0.028	0.044	41.362	0.003	0.003	0.000	0.000	0.000	0.000
336	B	355	GLY	0	-0.036	-0.036	44.167	0.005	0.005	0.000	0.000	0.000	0.000
337	B	356	LEU	0	0.020	0.034	42.496	0.006	0.006	0.000	0.000	0.000	0.000
338	B	357	THR	0	-0.006	-0.024	43.048	0.000	0.000	0.000	0.000	0.000	0.000
339	B	358	PRO	0	0.000	0.034	38.389	0.005	0.005	0.000	0.000	0.000	0.000
340	B	359	SER	0	-0.002	-0.014	38.018	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	360	GLY	0	0.006	-0.006	34.937	0.011	0.011	0.000	0.000	0.000	0.000
342	B	361	PRO	0	-0.032	-0.005	32.899	-0.009	-0.009	0.000	0.000	0.000	0.000
343	B	362	VAL	0	0.046	0.026	30.410	0.015	0.015	0.000	0.000	0.000	0.000
344	B	363	VAL	0	-0.031	-0.005	26.191	0.000	0.000	0.000	0.000	0.000	0.000
345	B	364	ARG	1	0.849	0.883	26.530	-0.093	-0.093	0.000	0.000	0.000	0.000
346	B	365	ARG	1	0.821	0.919	19.033	-0.124	-0.124	0.000	0.000	0.000	0.000
347	B	366	ARG	1	0.897	0.997	23.232	-0.216	-0.216	0.000	0.000	0.000	0.000
348	B	367	ARG	1	0.842	0.918	18.564	-0.318	-0.318	0.000	0.000	0.000	0.000
349	B	368	SER	0	-0.015	0.003	21.123	-0.014	-0.014	0.000	0.000	0.000	0.000
350	B	369	PRO	0	-0.033	0.000	22.613	-0.009	-0.009	0.000	0.000	0.000	0.000
351	B	370	VAL	0	-0.023	0.001	22.677	-0.012	-0.012	0.000	0.000	0.000	0.000
352	B	371	LEU	0	0.046	0.063	20.170	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	372	ARG	1	0.961	0.979	24.064	-0.049	-0.049	0.000	0.000	0.000	0.000
354	B	373	GLY	0	0.054	0.034	23.444	0.001	0.001	0.000	0.000	0.000	0.000
355	B	374	THR	0	-0.015	-0.004	24.506	0.014	0.014	0.000	0.000	0.000	0.000
356	B	375	ASN	0	-0.037	-0.026	21.540	0.005	0.005	0.000	0.000	0.000	0.000
357	B	376	ARG	1	0.820	0.902	24.031	-0.249	-0.249	0.000	0.000	0.000	0.000
358	B	377	CYS	0	0.018	-0.003	27.187	-0.019	-0.019	0.000	0.000	0.000	0.000
359	B	378	PRO	0	-0.014	0.026	30.326	-0.005	-0.005	0.000	0.000	0.000	0.000
360	B	379	VAL	0	-0.029	-0.035	32.860	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	380	GLU	-1	-0.850	-0.879	34.940	0.134	0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:20:HIS)