FMO DATABASE

FMODB ID: MV12Z

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5563048.936441
FMO2-HF: Nuclear repulsion	5428130.454448
FMO2-HF: Total energy	-134918.481993
FMO2-MP2: Total energy	-135314.533979

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.
-4.52	-1.494	-0.002	-1.336	-1.689	0.007

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 : 0.039 / 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	B	22	THR	0	0.022	0.017	3.885	-1.105	1.515	-0.017	-1.263	-1.340	0.007
4	B	23	THR	0	0.042	-0.008	5.752	-0.453	-0.453	0.000	0.000	0.000	0.000
5	B	24	THR	0	-0.023	-0.012	9.007	-0.141	-0.141	0.000	0.000	0.000	0.000
6	B	25	ASP	-1	-0.856	-0.928	8.682	-1.339	-1.339	0.000	0.000	0.000	0.000
7	B	26	ARG	1	0.835	0.911	7.048	-1.037	-1.037	0.000	0.000	0.000	0.000
8	B	27	ALA	0	-0.034	-0.018	9.609	-0.038	-0.038	0.000	0.000	0.000	0.000
9	B	28	GLY	0	-0.011	-0.001	13.228	0.001	0.001	0.000	0.000	0.000	0.000
10	B	29	LEU	0	0.083	0.040	9.192	0.034	0.034	0.000	0.000	0.000	0.000
11	B	30	GLY	0	-0.001	-0.016	12.592	0.041	0.041	0.000	0.000	0.000	0.000
12	B	31	ARG	1	0.937	0.968	13.981	0.095	0.095	0.000	0.000	0.000	0.000
13	B	32	GLN	0	-0.024	-0.023	15.924	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	33	LEU	0	-0.018	-0.010	12.357	0.030	0.030	0.000	0.000	0.000	0.000
15	B	34	GLN	0	-0.063	-0.049	16.952	0.024	0.024	0.000	0.000	0.000	0.000
16	B	35	MET	0	-0.014	0.019	19.394	0.029	0.029	0.000	0.000	0.000	0.000
17	B	36	ILE	0	0.009	0.020	20.289	0.023	0.023	0.000	0.000	0.000	0.000
18	B	37	ARG	1	0.907	0.956	20.801	0.032	0.032	0.000	0.000	0.000	0.000
19	B	38	GLY	0	0.010	0.014	22.708	0.018	0.018	0.000	0.000	0.000	0.000
20	B	39	LEU	0	-0.027	-0.015	25.081	0.010	0.010	0.000	0.000	0.000	0.000
21	B	40	HIS	0	0.001	-0.010	23.441	0.014	0.014	0.000	0.000	0.000	0.000
22	B	41	TRP	0	0.056	0.012	26.138	0.011	0.011	0.000	0.000	0.000	0.000
23	B	42	GLY	0	-0.011	0.008	28.518	0.008	0.008	0.000	0.000	0.000	0.000
24	B	43	TYR	0	-0.017	-0.025	28.777	0.007	0.007	0.000	0.000	0.000	0.000
25	B	44	GLY	0	0.010	0.003	31.015	0.002	0.002	0.000	0.000	0.000	0.000
26	B	45	SER	0	-0.026	-0.031	32.392	0.008	0.008	0.000	0.000	0.000	0.000
27	B	46	ASN	0	-0.118	-0.074	34.282	0.005	0.005	0.000	0.000	0.000	0.000
28	B	47	GLY	0	0.002	0.013	35.889	0.001	0.001	0.000	0.000	0.000	0.000
29	B	48	ASP	-1	-0.794	-0.899	33.397	-0.093	-0.093	0.000	0.000	0.000	0.000
30	B	49	PRO	0	0.058	0.013	33.890	0.001	0.001	0.000	0.000	0.000	0.000
31	B	50	TYR	0	0.058	0.027	27.512	0.007	0.007	0.000	0.000	0.000	0.000
32	B	51	PRO	0	-0.005	-0.003	28.431	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	52	MET	0	0.034	0.021	28.152	0.002	0.002	0.000	0.000	0.000	0.000
34	B	53	LEU	0	-0.051	-0.015	29.204	0.013	0.013	0.000	0.000	0.000	0.000
35	B	54	LEU	0	0.005	0.004	24.918	0.009	0.009	0.000	0.000	0.000	0.000
36	B	55	CYS	0	-0.076	-0.011	24.302	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	56	GLY	0	0.011	0.007	24.537	0.015	0.015	0.000	0.000	0.000	0.000
38	B	57	HIS	0	0.019	0.000	26.415	0.007	0.007	0.000	0.000	0.000	0.000
39	B	58	ASP	-1	-0.792	-0.872	27.803	0.033	0.033	0.000	0.000	0.000	0.000
40	B	59	ASP	-1	-0.780	-0.885	28.825	0.073	0.073	0.000	0.000	0.000	0.000
41	B	60	ASP	-1	-0.896	-0.947	30.965	0.011	0.011	0.000	0.000	0.000	0.000
42	B	61	PRO	0	-0.063	-0.027	31.717	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	62	GLN	0	0.091	0.027	33.829	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	63	ARG	1	0.966	0.983	37.321	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	64	ARG	1	0.795	0.883	32.894	0.007	0.007	0.000	0.000	0.000	0.000
46	B	65	TYR	0	0.075	0.025	30.863	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	66	ARG	1	0.982	1.006	37.256	0.010	0.010	0.000	0.000	0.000	0.000
48	B	67	SER	0	-0.015	-0.002	39.305	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	68	MET	0	-0.026	-0.010	32.827	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	69	ARG	1	0.837	0.921	38.721	0.032	0.032	0.000	0.000	0.000	0.000
51	B	70	GLU	-1	-1.005	-0.998	41.186	-0.044	-0.044	0.000	0.000	0.000	0.000
52	B	71	SER	0	0.011	0.016	40.973	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	72	GLY	0	0.029	0.026	41.804	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	73	VAL	0	0.014	-0.011	38.633	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	74	ARG	1	0.900	0.941	38.405	0.070	0.070	0.000	0.000	0.000	0.000
56	B	75	ARG	1	0.795	0.904	34.821	0.152	0.152	0.000	0.000	0.000	0.000
57	B	76	SER	0	-0.072	-0.048	32.209	0.005	0.005	0.000	0.000	0.000	0.000
58	B	77	ARG	1	0.890	0.949	31.761	0.126	0.126	0.000	0.000	0.000	0.000
59	B	78	THR	0	-0.053	-0.011	28.490	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	79	GLU	-1	-0.800	-0.913	30.613	-0.179	-0.179	0.000	0.000	0.000	0.000
61	B	80	THR	0	-0.085	-0.032	28.651	0.007	0.007	0.000	0.000	0.000	0.000
62	B	81	TRP	0	0.077	0.057	31.759	0.018	0.018	0.000	0.000	0.000	0.000
63	B	82	VAL	0	-0.028	-0.021	32.867	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	83	VAL	0	0.035	0.027	34.723	0.007	0.007	0.000	0.000	0.000	0.000
65	B	84	ALA	0	-0.012	-0.014	35.791	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	85	ASP	-1	-0.785	-0.844	37.788	-0.062	-0.062	0.000	0.000	0.000	0.000
67	B	86	HIS	0	-0.014	-0.004	40.335	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	87	ALA	0	0.003	0.014	41.383	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	88	THR	0	-0.054	-0.077	40.652	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	89	ALA	0	-0.054	-0.036	37.051	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	90	ARG	1	0.874	0.911	37.263	0.073	0.073	0.000	0.000	0.000	0.000
72	B	91	GLN	0	-0.023	-0.014	39.336	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	92	VAL	0	-0.012	-0.010	34.999	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	93	LEU	0	-0.075	-0.037	32.668	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	94	ASP	-1	-0.820	-0.888	35.423	-0.101	-0.101	0.000	0.000	0.000	0.000
76	B	95	ASP	-1	-0.883	-0.933	37.715	-0.149	-0.149	0.000	0.000	0.000	0.000
77	B	96	PRO	0	-0.037	-0.020	35.677	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	97	ALA	0	-0.022	-0.002	34.548	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	98	PHE	0	0.004	-0.005	32.765	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	99	THR	0	0.044	0.022	28.697	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	100	ARG	1	0.778	0.854	24.418	0.200	0.200	0.000	0.000	0.000	0.000
82	B	101	ALA	0	0.018	0.018	23.987	-0.032	-0.032	0.000	0.000	0.000	0.000
83	B	102	THR	0	-0.005	-0.019	21.038	0.023	0.023	0.000	0.000	0.000	0.000
84	B	103	GLY	0	0.028	0.033	23.662	0.010	0.010	0.000	0.000	0.000	0.000
85	B	104	ARG	1	0.832	0.896	26.055	0.206	0.206	0.000	0.000	0.000	0.000
86	B	105	THR	0	-0.047	-0.031	24.115	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	106	PRO	0	0.017	0.018	25.567	0.014	0.014	0.000	0.000	0.000	0.000
88	B	107	GLU	-1	-0.764	-0.898	27.574	-0.263	-0.263	0.000	0.000	0.000	0.000
89	B	108	TRP	0	-0.010	-0.026	25.262	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	109	MET	0	0.016	0.025	23.647	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	110	ARG	1	0.902	0.946	24.091	0.253	0.253	0.000	0.000	0.000	0.000
92	B	111	ALA	0	-0.072	-0.032	25.338	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	112	ALA	0	-0.039	-0.020	24.510	0.012	0.012	0.000	0.000	0.000	0.000
94	B	113	GLY	0	-0.005	0.008	22.684	0.013	0.013	0.000	0.000	0.000	0.000
95	B	114	ALA	0	-0.020	-0.018	19.495	-0.032	-0.032	0.000	0.000	0.000	0.000
96	B	115	PRO	0	0.042	0.027	19.003	0.041	0.041	0.000	0.000	0.000	0.000
97	B	116	PRO	0	0.049	0.009	18.715	-0.042	-0.042	0.000	0.000	0.000	0.000
98	B	117	ALA	0	-0.017	-0.015	17.608	-0.036	-0.036	0.000	0.000	0.000	0.000
99	B	118	GLU	-1	-0.878	-0.915	14.888	-0.814	-0.814	0.000	0.000	0.000	0.000
100	B	119	TRP	0	-0.029	-0.036	13.666	-0.080	-0.080	0.000	0.000	0.000	0.000
101	B	120	ALA	0	-0.036	-0.031	14.343	0.013	0.013	0.000	0.000	0.000	0.000
102	B	121	GLN	0	-0.042	-0.013	13.943	0.073	0.073	0.000	0.000	0.000	0.000
103	B	122	PRO	0	0.051	0.019	10.265	0.037	0.037	0.000	0.000	0.000	0.000
104	B	123	PHE	0	0.018	-0.003	10.810	0.081	0.081	0.000	0.000	0.000	0.000
105	B	124	ARG	1	0.816	0.899	15.250	0.432	0.432	0.000	0.000	0.000	0.000
106	B	125	ASP	-1	-0.814	-0.897	15.772	-0.733	-0.733	0.000	0.000	0.000	0.000
107	B	126	VAL	0	-0.058	-0.029	14.896	0.043	0.043	0.000	0.000	0.000	0.000
108	B	127	HIS	0	-0.037	-0.014	17.634	0.045	0.045	0.000	0.000	0.000	0.000
109	B	128	ALA	0	0.009	0.013	20.733	0.036	0.036	0.000	0.000	0.000	0.000
110	B	129	ALA	0	-0.019	0.011	19.367	0.016	0.016	0.000	0.000	0.000	0.000
111	B	130	SER	0	0.003	-0.015	21.516	0.041	0.041	0.000	0.000	0.000	0.000
112	B	131	TRP	0	-0.007	-0.011	23.124	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	132	GLU	-1	-0.878	-0.939	25.272	-0.131	-0.131	0.000	0.000	0.000	0.000
114	B	133	GLY	0	0.031	0.026	28.153	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	134	GLU	-1	-0.899	-0.942	29.038	-0.094	-0.094	0.000	0.000	0.000	0.000
116	B	135	VAL	0	-0.011	-0.005	30.629	0.004	0.004	0.000	0.000	0.000	0.000
117	B	136	PRO	0	-0.024	0.003	30.526	0.000	0.000	0.000	0.000	0.000	0.000
118	B	137	ASP	-1	-0.901	-0.965	33.103	-0.018	-0.018	0.000	0.000	0.000	0.000
119	B	138	VAL	0	0.022	0.014	35.527	0.004	0.004	0.000	0.000	0.000	0.000
120	B	139	GLY	0	-0.053	-0.011	36.272	0.002	0.002	0.000	0.000	0.000	0.000
121	B	140	GLU	-1	-0.862	-0.963	35.565	0.017	0.017	0.000	0.000	0.000	0.000
122	B	141	LEU	0	-0.031	-0.007	30.987	0.010	0.010	0.000	0.000	0.000	0.000
123	B	142	ALA	0	-0.019	-0.026	34.230	0.010	0.010	0.000	0.000	0.000	0.000
124	B	143	GLU	-1	-0.934	-0.951	36.273	0.048	0.048	0.000	0.000	0.000	0.000
125	B	144	SER	0	-0.054	-0.021	32.094	0.009	0.009	0.000	0.000	0.000	0.000
126	B	145	PHE	0	-0.023	-0.036	29.915	0.011	0.011	0.000	0.000	0.000	0.000
127	B	146	ALA	0	0.046	0.044	33.638	0.005	0.005	0.000	0.000	0.000	0.000
128	B	147	GLY	0	-0.018	-0.007	36.472	0.002	0.002	0.000	0.000	0.000	0.000
129	B	148	LEU	0	-0.025	-0.008	29.634	0.010	0.010	0.000	0.000	0.000	0.000
130	B	149	LEU	0	-0.013	0.001	33.142	0.012	0.012	0.000	0.000	0.000	0.000
131	B	150	PRO	0	-0.020	-0.007	34.304	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	151	GLY	0	0.025	0.013	37.385	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	152	ALA	0	0.027	0.002	39.813	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	153	GLY	0	0.009	0.020	38.827	0.007	0.007	0.000	0.000	0.000	0.000
135	B	154	ALA	0	-0.007	-0.014	33.731	0.008	0.008	0.000	0.000	0.000	0.000
136	B	155	ARG	1	0.753	0.848	32.319	-0.171	-0.171	0.000	0.000	0.000	0.000
137	B	156	LEU	0	0.012	0.003	30.810	0.012	0.012	0.000	0.000	0.000	0.000
138	B	157	ASP	-1	-0.754	-0.888	27.615	0.188	0.188	0.000	0.000	0.000	0.000
139	B	158	LEU	0	0.047	0.023	28.127	0.011	0.011	0.000	0.000	0.000	0.000
140	B	159	VAL	0	0.001	0.005	23.331	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	160	GLY	0	-0.006	-0.016	23.472	0.000	0.000	0.000	0.000	0.000	0.000
142	B	161	ASP	-1	-0.843	-0.913	24.158	0.253	0.253	0.000	0.000	0.000	0.000
143	B	162	PHE	0	-0.003	-0.011	27.114	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	163	ALA	0	0.002	0.001	26.752	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	164	TRP	0	-0.040	-0.038	18.486	0.003	0.003	0.000	0.000	0.000	0.000
146	B	165	GLN	0	-0.080	-0.051	22.909	0.015	0.015	0.000	0.000	0.000	0.000
147	B	166	VAL	0	0.030	0.031	25.714	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	167	PRO	0	-0.009	0.001	23.137	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	168	VAL	0	0.004	0.004	20.657	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	169	GLN	0	0.015	0.021	23.232	0.004	0.004	0.000	0.000	0.000	0.000
151	B	170	GLY	0	0.039	0.015	26.602	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	171	MET	0	-0.070	-0.032	22.737	-0.015	-0.015	0.000	0.000	0.000	0.000
153	B	172	THR	0	-0.079	-0.049	24.060	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	173	ALA	0	-0.065	-0.019	25.551	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	174	VAL	0	-0.019	0.011	26.202	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	175	LEU	0	0.067	0.037	29.037	0.002	0.002	0.000	0.000	0.000	0.000
157	B	176	GLY	0	-0.004	-0.020	28.142	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	177	ALA	0	-0.026	-0.015	24.622	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	178	ALA	0	0.019	0.006	20.199	-0.031	-0.031	0.000	0.000	0.000	0.000
160	B	179	GLY	0	-0.007	-0.005	17.986	0.017	0.017	0.000	0.000	0.000	0.000
161	B	180	VAL	0	-0.035	-0.013	17.119	0.052	0.052	0.000	0.000	0.000	0.000
162	B	181	LEU	0	0.060	0.037	14.145	0.017	0.017	0.000	0.000	0.000	0.000
163	B	182	ARG	1	0.950	0.962	16.289	-0.344	-0.344	0.000	0.000	0.000	0.000
164	B	183	GLY	0	-0.003	-0.007	14.762	-0.033	-0.033	0.000	0.000	0.000	0.000
165	B	184	ALA	0	0.043	0.027	11.839	0.030	0.030	0.000	0.000	0.000	0.000
166	B	185	ALA	0	0.042	0.018	12.598	-0.081	-0.081	0.000	0.000	0.000	0.000
167	B	186	TRP	0	-0.047	-0.027	14.588	-0.100	-0.100	0.000	0.000	0.000	0.000
168	B	187	ASP	-1	-0.885	-0.949	10.103	0.815	0.815	0.000	0.000	0.000	0.000
169	B	188	ALA	0	-0.003	0.005	11.941	-0.116	-0.116	0.000	0.000	0.000	0.000
170	B	189	ARG	1	0.869	0.976	12.912	-0.316	-0.316	0.000	0.000	0.000	0.000
171	B	190	VAL	0	0.025	-0.004	13.422	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	191	SER	0	-0.011	-0.030	13.690	-0.076	-0.076	0.000	0.000	0.000	0.000
173	B	192	LEU	0	-0.013	0.002	15.451	-0.042	-0.042	0.000	0.000	0.000	0.000
174	B	193	ASP	-1	-0.773	-0.902	18.369	-0.050	-0.050	0.000	0.000	0.000	0.000
175	B	194	ALA	0	-0.022	-0.017	14.880	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	195	GLN	0	-0.043	-0.011	16.971	-0.065	-0.065	0.000	0.000	0.000	0.000
177	B	196	LEU	0	-0.011	-0.009	18.792	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	197	SER	0	-0.044	-0.039	20.467	0.014	0.014	0.000	0.000	0.000	0.000
179	B	198	PRO	0	0.027	0.034	17.114	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	199	GLN	0	0.002	-0.006	14.165	0.109	0.109	0.000	0.000	0.000	0.000
181	B	200	GLN	0	0.029	0.000	14.013	-0.054	-0.054	0.000	0.000	0.000	0.000
182	B	201	LEU	0	0.033	0.032	9.907	-0.040	-0.040	0.000	0.000	0.000	0.000
183	B	202	ALA	0	0.043	0.018	8.956	-0.103	-0.103	0.000	0.000	0.000	0.000
184	B	203	VAL	0	-0.013	-0.002	8.995	0.021	0.021	0.000	0.000	0.000	0.000
185	B	204	THR	0	0.003	-0.023	9.994	-0.028	-0.028	0.000	0.000	0.000	0.000
186	B	205	GLU	-1	-0.824	-0.889	4.444	0.589	0.642	-0.001	-0.005	-0.047	0.000
187	B	206	ALA	0	0.010	-0.001	5.408	-0.408	-0.408	0.000	0.000	0.000	0.000
188	B	207	ALA	0	0.027	0.028	7.245	0.090	0.090	0.000	0.000	0.000	0.000
189	B	208	VAL	0	-0.014	-0.019	5.367	0.072	0.072	0.000	0.000	0.000	0.000
190	B	209	ALA	0	-0.042	-0.013	3.449	-0.643	-0.357	0.017	-0.066	-0.238	0.000
191	B	210	ALA	0	-0.001	0.010	4.770	0.518	0.585	-0.001	-0.002	-0.064	0.000
192	B	211	LEU	0	-0.040	-0.014	8.295	0.030	0.030	0.000	0.000	0.000	0.000
193	B	212	PRO	0	-0.022	0.006	9.486	-0.212	-0.212	0.000	0.000	0.000	0.000
194	B	213	ALA	0	0.001	-0.008	11.166	-0.044	-0.044	0.000	0.000	0.000	0.000
195	B	214	ASP	-1	-0.871	-0.958	12.836	-0.627	-0.627	0.000	0.000	0.000	0.000
196	B	215	PRO	0	-0.035	0.005	15.401	0.055	0.055	0.000	0.000	0.000	0.000
197	B	216	ALA	0	0.046	0.014	18.745	0.027	0.027	0.000	0.000	0.000	0.000
198	B	217	LEU	0	0.076	0.009	16.837	0.026	0.026	0.000	0.000	0.000	0.000
199	B	218	ARG	1	0.910	0.977	12.087	0.839	0.839	0.000	0.000	0.000	0.000
200	B	219	ALA	0	0.039	0.004	16.501	0.035	0.035	0.000	0.000	0.000	0.000
201	B	220	LEU	0	0.014	0.007	19.894	0.028	0.028	0.000	0.000	0.000	0.000
202	B	221	PHE	0	-0.010	-0.014	12.900	0.035	0.035	0.000	0.000	0.000	0.000
203	B	222	ALA	0	-0.029	-0.008	17.937	0.032	0.032	0.000	0.000	0.000	0.000
204	B	223	GLY	0	0.050	0.011	19.565	0.020	0.020	0.000	0.000	0.000	0.000
205	B	224	ALA	0	0.031	0.023	20.001	0.018	0.018	0.000	0.000	0.000	0.000
206	B	225	GLU	-1	-0.718	-0.858	19.718	0.123	0.123	0.000	0.000	0.000	0.000
207	B	226	MET	0	-0.061	-0.007	21.764	0.000	0.000	0.000	0.000	0.000	0.000
208	B	227	THR	0	-0.009	-0.006	24.770	0.005	0.005	0.000	0.000	0.000	0.000
209	B	228	ALA	0	0.006	0.009	23.595	0.007	0.007	0.000	0.000	0.000	0.000
210	B	229	ASN	0	-0.031	-0.054	23.295	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	230	THR	0	0.023	0.017	26.988	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	231	VAL	0	0.003	0.001	29.168	0.001	0.001	0.000	0.000	0.000	0.000
213	B	232	VAL	0	-0.032	-0.021	27.438	0.005	0.005	0.000	0.000	0.000	0.000
214	B	233	ASP	-1	-0.773	-0.856	30.437	0.045	0.045	0.000	0.000	0.000	0.000
215	B	234	ALA	0	0.003	0.008	32.643	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	235	VAL	0	0.009	0.001	33.916	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	236	LEU	0	-0.038	-0.013	33.188	0.002	0.002	0.000	0.000	0.000	0.000
218	B	237	ALA	0	-0.022	-0.013	35.963	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	238	VAL	0	-0.024	-0.021	38.533	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	239	SER	0	-0.023	-0.006	38.798	0.002	0.002	0.000	0.000	0.000	0.000
221	B	240	ALA	0	-0.053	-0.012	40.647	0.001	0.001	0.000	0.000	0.000	0.000
222	B	241	GLU	-1	-0.805	-0.891	42.533	0.024	0.024	0.000	0.000	0.000	0.000
223	B	242	PRO	0	-0.004	0.003	44.881	0.003	0.003	0.000	0.000	0.000	0.000
224	B	243	GLY	0	0.006	-0.002	47.979	0.001	0.001	0.000	0.000	0.000	0.000
225	B	244	LEU	0	-0.009	-0.023	41.750	0.001	0.001	0.000	0.000	0.000	0.000
226	B	245	ALA	0	0.041	0.025	43.565	0.001	0.001	0.000	0.000	0.000	0.000
227	B	246	GLU	-1	-0.886	-0.959	44.633	0.055	0.055	0.000	0.000	0.000	0.000
228	B	247	ARG	1	0.807	0.882	47.108	-0.017	-0.017	0.000	0.000	0.000	0.000
229	B	248	ILE	0	-0.089	-0.019	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	249	ALA	0	0.014	-0.001	44.450	0.000	0.000	0.000	0.000	0.000	0.000
231	B	250	ASP	-1	-0.934	-0.951	45.769	0.033	0.033	0.000	0.000	0.000	0.000
232	B	251	ASP	-1	-1.005	-0.998	47.041	0.016	0.016	0.000	0.000	0.000	0.000
233	B	252	PRO	0	-0.020	0.020	42.320	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	253	ALA	0	-0.090	0.049	40.882	0.000	0.000	0.000	0.000	0.000	0.000
235	B	254	ALA	0	0.198	-0.005	38.864	0.005	0.005	0.000	0.000	0.000	0.000
236	B	255	ALA	0	0.066	0.021	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	256	GLN	0	0.053	0.009	39.153	0.004	0.004	0.000	0.000	0.000	0.000
238	B	257	ARG	1	0.935	0.969	39.619	0.003	0.003	0.000	0.000	0.000	0.000
239	B	258	THR	0	0.048	0.006	39.409	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	259	VAL	0	-0.027	-0.004	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	260	ALA	0	-0.042	-0.018	36.066	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	261	GLU	-1	-0.694	-0.809	37.889	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	262	VAL	0	0.011	0.000	33.852	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	263	LEU	0	-0.053	-0.010	31.419	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	264	ARG	1	0.709	0.824	34.417	0.004	0.004	0.000	0.000	0.000	0.000
246	B	265	LEU	0	-0.041	-0.018	36.549	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	266	HIS	0	-0.014	-0.013	31.870	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	267	PRO	0	-0.007	0.015	31.144	0.001	0.001	0.000	0.000	0.000	0.000
249	B	268	ALA	0	0.019	0.010	26.941	0.004	0.004	0.000	0.000	0.000	0.000
250	B	269	LEU	0	-0.043	-0.036	23.607	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	270	HIS	0	-0.044	-0.029	27.297	0.007	0.007	0.000	0.000	0.000	0.000
252	B	271	LEU	0	-0.053	-0.029	26.539	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	272	GLU	-1	-0.693	-0.825	27.318	-0.183	-0.183	0.000	0.000	0.000	0.000
254	B	273	ARG	1	0.784	0.905	21.795	0.327	0.327	0.000	0.000	0.000	0.000
255	B	274	ARG	1	0.859	0.917	26.759	0.158	0.158	0.000	0.000	0.000	0.000
256	B	275	THR	0	-0.050	-0.039	27.298	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	276	ALA	0	0.059	0.061	29.772	0.000	0.000	0.000	0.000	0.000	0.000
258	B	277	THR	0	-0.046	-0.019	31.460	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	278	ALA	0	0.025	0.007	33.523	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	279	GLU	-1	-0.920	-0.970	37.259	-0.157	-0.157	0.000	0.000	0.000	0.000
261	B	280	VAL	0	-0.002	0.009	37.873	0.006	0.006	0.000	0.000	0.000	0.000
262	B	281	ARG	1	0.782	0.888	40.328	0.101	0.101	0.000	0.000	0.000	0.000
263	B	282	LEU	0	0.010	0.010	38.831	0.004	0.004	0.000	0.000	0.000	0.000
264	B	283	GLY	0	0.027	-0.003	42.679	0.001	0.001	0.000	0.000	0.000	0.000
265	B	284	GLU	-1	-0.884	-0.929	45.683	-0.085	-0.085	0.000	0.000	0.000	0.000
266	B	285	HIS	0	-0.003	0.005	41.292	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	286	VAL	0	0.002	-0.004	40.920	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	287	ILE	0	-0.045	-0.010	35.442	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	288	GLY	0	0.092	0.031	36.659	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	289	GLU	-1	-0.930	-0.967	34.136	-0.237	-0.237	0.000	0.000	0.000	0.000
271	B	290	GLY	0	-0.024	-0.025	30.086	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	291	GLU	-1	-0.783	-0.862	29.736	-0.210	-0.210	0.000	0.000	0.000	0.000
273	B	292	GLU	-1	-0.882	-0.936	25.444	-0.252	-0.252	0.000	0.000	0.000	0.000
274	B	293	VAL	0	0.042	0.017	29.938	0.017	0.017	0.000	0.000	0.000	0.000
275	B	294	VAL	0	-0.042	-0.025	27.852	-0.012	-0.012	0.000	0.000	0.000	0.000
276	B	295	VAL	0	0.017	0.011	30.565	0.012	0.012	0.000	0.000	0.000	0.000
277	B	296	VAL	0	-0.039	-0.028	31.387	0.000	0.000	0.000	0.000	0.000	0.000
278	B	297	VAL	0	0.070	0.033	31.444	0.009	0.009	0.000	0.000	0.000	0.000
279	B	298	ALA	0	0.005	0.005	32.455	0.007	0.007	0.000	0.000	0.000	0.000
280	B	299	ALA	0	-0.062	-0.024	34.362	0.008	0.008	0.000	0.000	0.000	0.000
281	B	300	ALA	0	0.098	0.055	36.952	0.006	0.006	0.000	0.000	0.000	0.000
282	B	301	ASN	0	-0.034	-0.027	35.648	0.001	0.001	0.000	0.000	0.000	0.000
283	B	302	ARG	1	0.827	0.907	36.333	0.019	0.019	0.000	0.000	0.000	0.000
284	B	303	ASP	-1	-0.759	-0.900	41.143	-0.044	-0.044	0.000	0.000	0.000	0.000
285	B	304	PRO	0	-0.086	-0.035	43.645	0.002	0.002	0.000	0.000	0.000	0.000
286	B	305	GLU	-1	-0.904	-0.952	47.063	-0.033	-0.033	0.000	0.000	0.000	0.000
287	B	306	VAL	0	-0.058	-0.017	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	307	PHE	0	-0.054	-0.031	41.502	0.001	0.001	0.000	0.000	0.000	0.000
289	B	308	ALA	0	0.046	0.029	46.300	0.001	0.001	0.000	0.000	0.000	0.000
290	B	309	GLU	-1	-0.917	-0.963	47.653	0.004	0.004	0.000	0.000	0.000	0.000
291	B	310	PRO	0	0.030	0.048	43.000	0.002	0.002	0.000	0.000	0.000	0.000
292	B	311	ASP	-1	-0.936	-0.988	41.446	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	312	ARG	1	0.796	0.890	42.395	-0.011	-0.011	0.000	0.000	0.000	0.000
294	B	313	LEU	0	-0.031	-0.021	39.998	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	314	ASP	-1	-0.873	-0.938	43.084	0.005	0.005	0.000	0.000	0.000	0.000
296	B	315	VAL	0	-0.022	-0.022	42.918	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	316	ASP	-1	-0.895	-0.909	45.083	0.005	0.005	0.000	0.000	0.000	0.000
298	B	317	ARG	1	0.814	0.897	43.745	0.008	0.008	0.000	0.000	0.000	0.000
299	B	318	PRO	0	-0.064	-0.038	47.016	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	319	ASP	-1	-0.795	-0.894	45.586	-0.023	-0.023	0.000	0.000	0.000	0.000
301	B	320	ALA	0	-0.045	-0.042	43.121	0.002	0.002	0.000	0.000	0.000	0.000
302	B	321	ASP	-1	-0.902	-0.937	42.856	-0.047	-0.047	0.000	0.000	0.000	0.000
303	B	322	ARG	1	0.863	0.936	38.239	0.020	0.020	0.000	0.000	0.000	0.000
304	B	323	ALA	0	0.029	0.025	36.435	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	324	LEU	0	-0.003	-0.015	32.905	0.007	0.007	0.000	0.000	0.000	0.000
306	B	325	SER	0	-0.137	-0.035	29.555	-0.013	-0.013	0.000	0.000	0.000	0.000
307	B	326	ALA	0	0.011	-0.011	26.689	-0.007	-0.007	0.000	0.000	0.000	0.000
308	B	327	HIS	1	0.778	0.882	21.972	0.188	0.188	0.000	0.000	0.000	0.000
309	B	328	ARG	1	0.849	0.932	27.392	0.075	0.075	0.000	0.000	0.000	0.000
310	B	329	GLY	0	0.041	-0.006	31.009	0.014	0.014	0.000	0.000	0.000	0.000
311	B	330	HIS	0	-0.038	-0.002	25.923	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	331	PRO	0	0.034	0.035	28.466	0.014	0.014	0.000	0.000	0.000	0.000
313	B	332	GLY	0	0.019	0.016	28.352	-0.008	-0.008	0.000	0.000	0.000	0.000
314	B	333	ARG	1	0.826	0.883	28.886	0.120	0.120	0.000	0.000	0.000	0.000
315	B	334	LEU	0	-0.018	-0.011	23.025	0.011	0.011	0.000	0.000	0.000	0.000
316	B	335	GLU	-1	-0.654	-0.846	27.351	-0.081	-0.081	0.000	0.000	0.000	0.000
317	B	336	GLU	-1	-0.759	-0.886	29.790	-0.062	-0.062	0.000	0.000	0.000	0.000
318	B	337	LEU	0	-0.009	0.016	25.664	0.010	0.010	0.000	0.000	0.000	0.000
319	B	338	VAL	0	-0.026	-0.013	26.033	0.014	0.014	0.000	0.000	0.000	0.000
320	B	339	THR	0	0.005	-0.008	28.827	0.015	0.015	0.000	0.000	0.000	0.000
321	B	340	ALA	0	0.051	0.059	32.107	0.010	0.010	0.000	0.000	0.000	0.000
322	B	341	LEU	0	-0.014	-0.003	26.520	0.013	0.013	0.000	0.000	0.000	0.000
323	B	342	ALA	0	0.025	-0.006	30.695	0.013	0.013	0.000	0.000	0.000	0.000
324	B	343	THR	0	-0.012	-0.023	32.027	0.007	0.007	0.000	0.000	0.000	0.000
325	B	344	ALA	0	-0.024	-0.016	33.471	0.005	0.005	0.000	0.000	0.000	0.000
326	B	345	ALA	0	-0.019	-0.015	31.704	0.007	0.007	0.000	0.000	0.000	0.000
327	B	346	LEU	0	-0.052	-0.030	33.816	0.007	0.007	0.000	0.000	0.000	0.000
328	B	347	ARG	1	0.880	0.958	36.615	-0.030	-0.030	0.000	0.000	0.000	0.000
329	B	348	ALA	0	0.011	0.015	35.869	0.002	0.002	0.000	0.000	0.000	0.000
330	B	349	ALA	0	-0.062	-0.033	35.851	0.005	0.005	0.000	0.000	0.000	0.000
331	B	350	ALA	0	0.087	0.026	37.983	0.001	0.001	0.000	0.000	0.000	0.000
332	B	351	LYS	1	0.807	0.894	38.366	-0.088	-0.088	0.000	0.000	0.000	0.000
333	B	352	ALA	0	-0.046	-0.030	38.908	0.000	0.000	0.000	0.000	0.000	0.000
334	B	353	LEU	0	-0.023	-0.001	38.062	0.001	0.001	0.000	0.000	0.000	0.000
335	B	354	PRO	0	0.041	0.046	41.201	0.001	0.001	0.000	0.000	0.000	0.000
336	B	355	GLY	0	-0.027	-0.030	43.919	0.004	0.004	0.000	0.000	0.000	0.000
337	B	356	LEU	0	0.021	0.039	42.005	0.005	0.005	0.000	0.000	0.000	0.000
338	B	357	THR	0	-0.013	-0.035	42.603	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	358	PRO	0	0.013	0.040	37.801	0.007	0.007	0.000	0.000	0.000	0.000
340	B	359	SER	0	-0.004	-0.016	37.402	-0.004	-0.004	0.000	0.000	0.000	0.000
341	B	360	GLY	0	0.001	-0.002	34.280	0.011	0.011	0.000	0.000	0.000	0.000
342	B	361	PRO	0	-0.043	-0.007	31.708	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	362	VAL	0	0.052	0.024	30.128	0.012	0.012	0.000	0.000	0.000	0.000
344	B	363	VAL	0	-0.026	0.000	25.423	-0.007	-0.007	0.000	0.000	0.000	0.000
345	B	364	ARG	1	0.821	0.852	26.034	-0.046	-0.046	0.000	0.000	0.000	0.000
346	B	365	ARG	1	0.736	0.867	18.739	-0.025	-0.025	0.000	0.000	0.000	0.000
347	B	366	ARG	1	0.815	0.891	22.604	-0.094	-0.094	0.000	0.000	0.000	0.000
348	B	367	ARG	1	0.798	0.905	18.185	-0.038	-0.038	0.000	0.000	0.000	0.000
349	B	368	SER	0	0.003	0.002	20.864	-0.017	-0.017	0.000	0.000	0.000	0.000
350	B	369	PRO	0	-0.029	0.002	22.471	0.006	0.006	0.000	0.000	0.000	0.000
351	B	370	VAL	0	0.001	0.010	22.894	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	371	LEU	0	0.049	0.062	20.566	0.007	0.007	0.000	0.000	0.000	0.000
353	B	372	ARG	1	0.924	0.959	24.004	0.007	0.007	0.000	0.000	0.000	0.000
354	B	373	GLY	0	0.059	0.046	23.229	0.009	0.009	0.000	0.000	0.000	0.000
355	B	374	THR	0	-0.016	-0.005	24.291	0.001	0.001	0.000	0.000	0.000	0.000
356	B	375	ASN	0	-0.024	-0.012	20.841	0.013	0.013	0.000	0.000	0.000	0.000
357	B	376	ARG	1	0.816	0.903	23.508	-0.216	-0.216	0.000	0.000	0.000	0.000
358	B	377	CYS	0	0.020	-0.006	26.577	-0.022	-0.022	0.000	0.000	0.000	0.000
359	B	378	PRO	0	-0.005	0.029	29.810	0.002	0.002	0.000	0.000	0.000	0.000
360	B	379	VAL	0	-0.031	-0.034	32.370	-0.008	-0.008	0.000	0.000	0.000	0.000
361	B	380	GLU	-1	-0.850	-0.876	34.564	0.135	0.135	0.000	0.000	0.000	0.000

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