FMO DATABASE

FMODB ID: 72VZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5575021.044688
FMO2-HF: Nuclear repulsion	5440100.203742
FMO2-HF: Total energy	-134920.840945
FMO2-MP2: Total energy	-135316.593526

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.
-3.098	0.356	0.002	-1.581	-1.873	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 : 0.032 / q_NPA : 0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	22	THR	0	0.032	0.016	3.872	-0.318	2.494	-0.019	-1.470	-1.323	0.007
4	B	23	THR	0	0.032	-0.007	6.030	-0.357	-0.357	0.000	0.000	0.000	0.000
5	B	24	THR	0	-0.004	-0.004	9.037	-0.126	-0.126	0.000	0.000	0.000	0.000
6	B	25	ASP	-1	-0.866	-0.929	8.691	-0.993	-0.993	0.000	0.000	0.000	0.000
7	B	26	ARG	1	0.816	0.879	6.471	-1.373	-1.373	0.000	0.000	0.000	0.000
8	B	27	ALA	0	-0.015	-0.011	9.150	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	28	GLY	0	-0.010	0.004	12.822	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	29	LEU	0	0.082	0.035	8.624	0.037	0.037	0.000	0.000	0.000	0.000
11	B	30	GLY	0	0.003	-0.010	12.085	0.036	0.036	0.000	0.000	0.000	0.000
12	B	31	ARG	1	0.941	0.971	13.509	0.003	0.003	0.000	0.000	0.000	0.000
13	B	32	GLN	0	-0.026	-0.025	15.416	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	33	LEU	0	-0.008	-0.006	11.890	0.021	0.021	0.000	0.000	0.000	0.000
15	B	34	GLN	0	-0.056	-0.039	16.425	0.010	0.010	0.000	0.000	0.000	0.000
16	B	35	MET	0	-0.019	0.009	18.992	0.013	0.013	0.000	0.000	0.000	0.000
17	B	36	ILE	0	0.011	0.015	19.808	0.013	0.013	0.000	0.000	0.000	0.000
18	B	37	ARG	1	0.886	0.945	20.180	-0.065	-0.065	0.000	0.000	0.000	0.000
19	B	38	GLY	0	0.011	0.008	22.137	0.012	0.012	0.000	0.000	0.000	0.000
20	B	39	LEU	0	-0.031	-0.015	24.570	0.002	0.002	0.000	0.000	0.000	0.000
21	B	40	HIS	0	-0.001	-0.005	22.988	0.005	0.005	0.000	0.000	0.000	0.000
22	B	41	TRP	0	0.061	0.010	25.410	0.008	0.008	0.000	0.000	0.000	0.000
23	B	42	GLY	0	-0.016	0.000	28.073	0.004	0.004	0.000	0.000	0.000	0.000
24	B	43	TYR	0	-0.014	-0.029	28.143	0.002	0.002	0.000	0.000	0.000	0.000
25	B	44	GLY	0	0.015	-0.001	30.575	0.000	0.000	0.000	0.000	0.000	0.000
26	B	45	SER	0	-0.037	-0.034	31.932	0.006	0.006	0.000	0.000	0.000	0.000
27	B	46	ASN	0	-0.100	-0.058	33.839	0.002	0.002	0.000	0.000	0.000	0.000
28	B	47	GLY	0	0.005	0.014	35.468	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	48	ASP	-1	-0.798	-0.899	33.004	-0.044	-0.044	0.000	0.000	0.000	0.000
30	B	49	PRO	0	0.047	0.001	33.141	0.003	0.003	0.000	0.000	0.000	0.000
31	B	50	TYR	0	0.053	0.029	27.046	0.010	0.010	0.000	0.000	0.000	0.000
32	B	51	PRO	0	0.007	0.014	27.796	0.004	0.004	0.000	0.000	0.000	0.000
33	B	52	MET	0	0.032	0.031	27.630	0.007	0.007	0.000	0.000	0.000	0.000
34	B	53	LEU	0	-0.040	-0.009	28.609	0.014	0.014	0.000	0.000	0.000	0.000
35	B	54	LEU	0	-0.007	-0.005	24.415	0.012	0.012	0.000	0.000	0.000	0.000
36	B	55	CYS	0	-0.074	-0.009	23.976	0.009	0.009	0.000	0.000	0.000	0.000
37	B	56	GLY	0	-0.005	0.005	24.397	0.019	0.019	0.000	0.000	0.000	0.000
38	B	57	HIS	0	0.003	-0.017	26.193	0.008	0.008	0.000	0.000	0.000	0.000
39	B	58	ASP	-1	-0.775	-0.851	27.589	0.082	0.082	0.000	0.000	0.000	0.000
40	B	59	ASP	-1	-0.768	-0.873	28.511	0.128	0.128	0.000	0.000	0.000	0.000
41	B	60	ASP	-1	-0.858	-0.926	30.357	0.048	0.048	0.000	0.000	0.000	0.000
42	B	61	PRO	0	-0.044	-0.016	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	62	GLN	0	0.073	0.031	33.263	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	63	ARG	1	0.959	0.970	36.819	-0.041	-0.041	0.000	0.000	0.000	0.000
45	B	64	ARG	1	0.781	0.886	32.033	-0.044	-0.044	0.000	0.000	0.000	0.000
46	B	65	TYR	0	0.067	0.018	30.707	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	66	ARG	1	0.883	0.930	36.920	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	67	SER	0	-0.063	-0.034	39.273	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	68	MET	0	-0.058	-0.034	32.371	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	69	ARG	1	0.809	0.895	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	70	GLU	-1	-0.833	-0.874	40.971	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	71	SER	0	0.011	0.006	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	72	GLY	0	0.013	0.025	41.555	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	73	VAL	0	0.000	-0.021	38.207	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	74	ARG	1	0.836	0.908	37.670	0.031	0.031	0.000	0.000	0.000	0.000
56	B	75	ARG	1	0.781	0.903	34.269	0.103	0.103	0.000	0.000	0.000	0.000
57	B	76	SER	0	-0.040	-0.028	31.879	0.007	0.007	0.000	0.000	0.000	0.000
58	B	77	ARG	1	0.905	0.941	30.908	0.070	0.070	0.000	0.000	0.000	0.000
59	B	78	THR	0	-0.063	-0.019	28.070	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	79	GLU	-1	-0.807	-0.892	30.120	-0.126	-0.126	0.000	0.000	0.000	0.000
61	B	80	THR	0	-0.073	-0.039	27.822	0.003	0.003	0.000	0.000	0.000	0.000
62	B	81	TRP	0	0.046	0.022	30.802	0.016	0.016	0.000	0.000	0.000	0.000
63	B	82	VAL	0	-0.013	-0.008	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	83	VAL	0	0.024	0.012	34.106	0.002	0.002	0.000	0.000	0.000	0.000
65	B	84	ALA	0	-0.021	-0.021	35.185	0.001	0.001	0.000	0.000	0.000	0.000
66	B	85	ASP	-1	-0.773	-0.830	37.394	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	86	HIS	0	-0.025	-0.014	40.064	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	87	ALA	0	0.007	0.018	40.951	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	88	THR	0	-0.067	-0.086	40.277	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	89	ALA	0	-0.018	-0.016	36.696	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	90	ARG	1	0.848	0.884	36.985	0.042	0.042	0.000	0.000	0.000	0.000
72	B	91	GLN	0	-0.039	-0.023	38.745	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	92	VAL	0	-0.016	-0.011	34.807	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	93	LEU	0	-0.072	-0.026	32.513	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	94	ASP	-1	-0.798	-0.876	34.957	-0.066	-0.066	0.000	0.000	0.000	0.000
76	B	95	ASP	-1	-0.863	-0.926	36.839	-0.113	-0.113	0.000	0.000	0.000	0.000
77	B	96	PRO	0	-0.033	-0.014	35.385	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	97	ALA	0	-0.012	0.003	34.451	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	98	PHE	0	0.024	0.021	32.464	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	99	THR	0	0.049	0.031	28.213	0.002	0.002	0.000	0.000	0.000	0.000
81	B	100	ARG	1	0.818	0.864	24.204	0.121	0.121	0.000	0.000	0.000	0.000
82	B	101	ALA	0	0.001	0.016	23.669	-0.021	-0.021	0.000	0.000	0.000	0.000
83	B	102	THR	0	0.001	-0.005	20.233	0.022	0.022	0.000	0.000	0.000	0.000
84	B	103	GLY	0	0.037	0.029	23.104	0.010	0.010	0.000	0.000	0.000	0.000
85	B	104	ARG	1	0.771	0.863	25.152	0.143	0.143	0.000	0.000	0.000	0.000
86	B	105	THR	0	-0.024	-0.011	23.569	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	106	PRO	0	0.024	0.015	24.798	0.010	0.010	0.000	0.000	0.000	0.000
88	B	107	GLU	-1	-0.761	-0.891	26.967	-0.201	-0.201	0.000	0.000	0.000	0.000
89	B	108	TRP	0	-0.005	-0.019	24.708	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	109	MET	0	-0.001	0.013	22.976	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	110	ARG	1	0.871	0.935	23.500	0.189	0.189	0.000	0.000	0.000	0.000
92	B	111	ALA	0	-0.065	-0.032	25.125	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	112	ALA	0	-0.033	-0.022	23.918	0.006	0.006	0.000	0.000	0.000	0.000
94	B	113	GLY	0	-0.004	0.007	22.066	0.011	0.011	0.000	0.000	0.000	0.000
95	B	114	ALA	0	-0.002	-0.007	18.988	-0.020	-0.020	0.000	0.000	0.000	0.000
96	B	115	PRO	0	0.056	0.038	18.836	0.034	0.034	0.000	0.000	0.000	0.000
97	B	116	PRO	0	0.031	0.001	18.327	-0.034	-0.034	0.000	0.000	0.000	0.000
98	B	117	ALA	0	0.003	-0.014	17.408	-0.024	-0.024	0.000	0.000	0.000	0.000
99	B	118	GLU	-1	-0.885	-0.922	14.407	-0.618	-0.618	0.000	0.000	0.000	0.000
100	B	119	TRP	0	-0.036	-0.040	13.299	-0.055	-0.055	0.000	0.000	0.000	0.000
101	B	120	ALA	0	-0.020	-0.009	13.943	0.032	0.032	0.000	0.000	0.000	0.000
102	B	121	GLN	0	-0.006	0.008	14.218	0.068	0.068	0.000	0.000	0.000	0.000
103	B	122	PRO	0	0.042	0.008	10.151	0.036	0.036	0.000	0.000	0.000	0.000
104	B	123	PHE	0	-0.019	-0.016	10.388	0.063	0.063	0.000	0.000	0.000	0.000
105	B	124	ARG	1	0.789	0.884	14.990	0.308	0.308	0.000	0.000	0.000	0.000
106	B	125	ASP	-1	-0.813	-0.900	15.503	-0.559	-0.559	0.000	0.000	0.000	0.000
107	B	126	VAL	0	-0.049	-0.032	14.641	0.037	0.037	0.000	0.000	0.000	0.000
108	B	127	HIS	0	-0.034	-0.016	17.444	0.042	0.042	0.000	0.000	0.000	0.000
109	B	128	ALA	0	0.025	0.023	20.583	0.027	0.027	0.000	0.000	0.000	0.000
110	B	129	ALA	0	-0.011	0.006	19.026	0.009	0.009	0.000	0.000	0.000	0.000
111	B	130	SER	0	-0.002	-0.015	21.183	0.036	0.036	0.000	0.000	0.000	0.000
112	B	131	TRP	0	0.001	-0.007	23.028	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	132	GLU	-1	-0.854	-0.915	25.223	-0.086	-0.086	0.000	0.000	0.000	0.000
114	B	133	GLY	0	0.027	0.030	28.153	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	134	GLU	-1	-0.885	-0.948	29.063	-0.063	-0.063	0.000	0.000	0.000	0.000
116	B	135	VAL	0	-0.014	-0.005	30.635	0.008	0.008	0.000	0.000	0.000	0.000
117	B	136	PRO	0	-0.011	0.008	30.475	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	137	ASP	-1	-0.913	-0.978	33.410	0.011	0.011	0.000	0.000	0.000	0.000
119	B	138	VAL	0	-0.017	-0.005	35.500	0.005	0.005	0.000	0.000	0.000	0.000
120	B	139	GLY	0	-0.005	0.009	36.547	0.002	0.002	0.000	0.000	0.000	0.000
121	B	140	GLU	-1	-0.891	-0.950	35.492	0.041	0.041	0.000	0.000	0.000	0.000
122	B	141	LEU	0	-0.020	-0.007	30.747	0.010	0.010	0.000	0.000	0.000	0.000
123	B	142	ALA	0	0.001	-0.010	34.041	0.011	0.011	0.000	0.000	0.000	0.000
124	B	143	GLU	-1	-0.933	-0.962	36.181	0.066	0.066	0.000	0.000	0.000	0.000
125	B	144	SER	0	-0.055	-0.015	32.286	0.009	0.009	0.000	0.000	0.000	0.000
126	B	145	PHE	0	-0.002	-0.031	29.730	0.013	0.013	0.000	0.000	0.000	0.000
127	B	146	ALA	0	0.041	0.025	33.489	0.008	0.008	0.000	0.000	0.000	0.000
128	B	147	GLY	0	-0.028	-0.006	35.648	0.000	0.000	0.000	0.000	0.000	0.000
129	B	148	LEU	0	-0.040	-0.016	29.307	0.010	0.010	0.000	0.000	0.000	0.000
130	B	149	LEU	0	-0.023	0.005	33.253	0.012	0.012	0.000	0.000	0.000	0.000
131	B	150	PRO	0	-0.018	-0.007	34.670	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	151	GLY	0	0.034	0.009	37.704	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	152	ALA	0	0.026	0.008	40.030	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	153	GLY	0	0.012	0.025	39.211	0.007	0.007	0.000	0.000	0.000	0.000
135	B	154	ALA	0	-0.006	-0.012	34.107	0.009	0.009	0.000	0.000	0.000	0.000
136	B	155	ARG	1	0.728	0.827	32.574	-0.191	-0.191	0.000	0.000	0.000	0.000
137	B	156	LEU	0	0.007	0.002	30.500	0.016	0.016	0.000	0.000	0.000	0.000
138	B	157	ASP	-1	-0.781	-0.898	27.813	0.230	0.230	0.000	0.000	0.000	0.000
139	B	158	LEU	0	0.056	0.023	28.296	0.013	0.013	0.000	0.000	0.000	0.000
140	B	159	VAL	0	-0.016	0.006	23.428	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	160	GLY	0	0.004	-0.009	23.217	0.004	0.004	0.000	0.000	0.000	0.000
142	B	161	ASP	-1	-0.829	-0.915	24.017	0.296	0.296	0.000	0.000	0.000	0.000
143	B	162	PHE	0	0.011	0.002	26.928	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	163	ALA	0	0.001	0.008	26.783	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	164	TRP	0	-0.016	-0.029	18.114	0.005	0.005	0.000	0.000	0.000	0.000
146	B	165	GLN	0	-0.059	-0.027	23.051	0.021	0.021	0.000	0.000	0.000	0.000
147	B	166	VAL	0	0.025	0.022	25.419	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	167	PRO	0	0.008	0.021	22.908	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	168	VAL	0	-0.004	0.002	20.342	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	169	GLN	0	0.015	0.016	22.984	0.002	0.002	0.000	0.000	0.000	0.000
151	B	170	GLY	0	0.034	0.008	26.348	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	171	MET	0	-0.065	-0.031	22.528	-0.015	-0.015	0.000	0.000	0.000	0.000
153	B	172	THR	0	-0.074	-0.037	24.077	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	173	ALA	0	-0.059	-0.022	25.595	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	174	VAL	0	-0.005	0.011	25.981	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	175	LEU	0	0.021	0.008	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	176	GLY	0	0.016	-0.007	27.961	-0.012	-0.012	0.000	0.000	0.000	0.000
158	B	177	ALA	0	-0.034	-0.009	24.890	0.003	0.003	0.000	0.000	0.000	0.000
159	B	178	ALA	0	0.021	0.004	20.164	-0.027	-0.027	0.000	0.000	0.000	0.000
160	B	179	GLY	0	0.001	-0.001	17.967	0.017	0.017	0.000	0.000	0.000	0.000
161	B	180	VAL	0	-0.048	-0.033	17.595	0.057	0.057	0.000	0.000	0.000	0.000
162	B	181	LEU	0	0.062	0.042	13.998	0.017	0.017	0.000	0.000	0.000	0.000
163	B	182	ARG	1	0.928	0.944	15.874	-0.355	-0.355	0.000	0.000	0.000	0.000
164	B	183	GLY	0	-0.003	0.000	14.770	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	184	ALA	0	0.066	0.034	11.534	0.030	0.030	0.000	0.000	0.000	0.000
166	B	185	ALA	0	0.034	0.013	12.356	-0.076	-0.076	0.000	0.000	0.000	0.000
167	B	186	TRP	0	-0.036	-0.019	14.799	-0.098	-0.098	0.000	0.000	0.000	0.000
168	B	187	ASP	-1	-0.891	-0.943	10.334	1.023	1.023	0.000	0.000	0.000	0.000
169	B	188	ALA	0	0.003	-0.005	11.623	-0.109	-0.109	0.000	0.000	0.000	0.000
170	B	189	ARG	1	0.810	0.937	12.531	-0.432	-0.432	0.000	0.000	0.000	0.000
171	B	190	VAL	0	0.001	-0.013	12.932	-0.033	-0.033	0.000	0.000	0.000	0.000
172	B	191	SER	0	-0.019	-0.023	13.563	-0.071	-0.071	0.000	0.000	0.000	0.000
173	B	192	LEU	0	0.003	0.004	15.247	-0.036	-0.036	0.000	0.000	0.000	0.000
174	B	193	ASP	-1	-0.745	-0.863	18.451	0.039	0.039	0.000	0.000	0.000	0.000
175	B	194	ALA	0	-0.007	-0.011	14.520	-0.013	-0.013	0.000	0.000	0.000	0.000
176	B	195	GLN	0	-0.034	-0.007	16.619	-0.064	-0.064	0.000	0.000	0.000	0.000
177	B	196	LEU	0	-0.003	-0.004	18.223	-0.018	-0.018	0.000	0.000	0.000	0.000
178	B	197	SER	0	-0.030	-0.039	20.010	0.011	0.011	0.000	0.000	0.000	0.000
179	B	198	PRO	0	0.028	0.034	16.685	0.011	0.011	0.000	0.000	0.000	0.000
180	B	199	GLN	0	0.020	0.012	13.858	0.092	0.092	0.000	0.000	0.000	0.000
181	B	200	GLN	0	0.053	0.015	13.499	-0.055	-0.055	0.000	0.000	0.000	0.000
182	B	201	LEU	0	0.021	0.027	9.408	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	202	ALA	0	0.041	0.011	8.356	-0.096	-0.096	0.000	0.000	0.000	0.000
184	B	203	VAL	0	-0.005	0.005	8.530	0.100	0.100	0.000	0.000	0.000	0.000
185	B	204	THR	0	0.002	-0.018	9.747	-0.020	-0.020	0.000	0.000	0.000	0.000
186	B	205	GLU	-1	-0.799	-0.867	3.803	1.102	1.226	0.000	-0.022	-0.102	0.000
187	B	206	ALA	0	0.008	0.005	5.124	-0.259	-0.200	-0.001	0.000	-0.057	0.000
188	B	207	ALA	0	0.030	0.014	7.025	0.040	0.040	0.000	0.000	0.000	0.000
189	B	208	VAL	0	-0.025	-0.023	4.570	-0.038	0.002	-0.001	-0.004	-0.035	0.000
190	B	209	ALA	0	-0.064	-0.025	3.367	-0.696	-0.360	0.024	-0.079	-0.280	0.000
191	B	210	ALA	0	-0.006	0.010	4.511	0.487	0.570	-0.001	-0.006	-0.076	0.000
192	B	211	LEU	0	-0.029	-0.007	8.288	-0.044	-0.044	0.000	0.000	0.000	0.000
193	B	212	PRO	0	-0.006	0.012	9.662	-0.186	-0.186	0.000	0.000	0.000	0.000
194	B	213	ALA	0	-0.001	-0.004	10.877	-0.068	-0.068	0.000	0.000	0.000	0.000
195	B	214	ASP	-1	-0.872	-0.948	12.812	-0.532	-0.532	0.000	0.000	0.000	0.000
196	B	215	PRO	0	-0.008	0.015	15.376	0.053	0.053	0.000	0.000	0.000	0.000
197	B	216	ALA	0	0.034	0.002	18.798	0.030	0.030	0.000	0.000	0.000	0.000
198	B	217	LEU	0	0.054	0.002	16.765	0.030	0.030	0.000	0.000	0.000	0.000
199	B	218	ARG	1	0.873	0.952	12.049	0.650	0.650	0.000	0.000	0.000	0.000
200	B	219	ALA	0	0.038	0.014	16.558	0.029	0.029	0.000	0.000	0.000	0.000
201	B	220	LEU	0	0.016	0.005	19.832	0.028	0.028	0.000	0.000	0.000	0.000
202	B	221	PHE	0	0.006	-0.013	12.776	0.025	0.025	0.000	0.000	0.000	0.000
203	B	222	ALA	0	-0.015	0.000	17.541	0.035	0.035	0.000	0.000	0.000	0.000
204	B	223	GLY	0	0.019	-0.002	19.109	0.016	0.016	0.000	0.000	0.000	0.000
205	B	224	ALA	0	0.015	0.017	19.619	0.011	0.011	0.000	0.000	0.000	0.000
206	B	225	GLU	-1	-0.697	-0.845	19.616	0.212	0.212	0.000	0.000	0.000	0.000
207	B	226	MET	0	-0.045	0.000	21.619	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	227	THR	0	-0.010	0.003	24.548	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	228	ALA	0	0.019	0.011	23.570	0.001	0.001	0.000	0.000	0.000	0.000
210	B	229	ASN	0	-0.056	-0.053	23.113	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	230	THR	0	0.018	0.002	26.693	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	231	VAL	0	0.002	0.002	29.037	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	232	VAL	0	-0.022	-0.011	27.321	0.002	0.002	0.000	0.000	0.000	0.000
214	B	233	ASP	-1	-0.787	-0.872	30.367	0.096	0.096	0.000	0.000	0.000	0.000
215	B	234	ALA	0	-0.002	0.008	32.482	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	235	VAL	0	-0.006	0.000	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	236	LEU	0	-0.031	-0.017	33.287	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	237	ALA	0	-0.006	-0.002	35.895	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	238	VAL	0	-0.002	-0.013	38.458	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	239	SER	0	-0.049	-0.024	38.525	0.001	0.001	0.000	0.000	0.000	0.000
221	B	240	ALA	0	-0.033	-0.007	40.395	0.002	0.002	0.000	0.000	0.000	0.000
222	B	241	GLU	-1	-0.778	-0.854	42.372	0.046	0.046	0.000	0.000	0.000	0.000
223	B	242	PRO	0	-0.001	-0.004	44.729	0.001	0.001	0.000	0.000	0.000	0.000
224	B	243	GLY	0	-0.010	-0.006	47.711	0.000	0.000	0.000	0.000	0.000	0.000
225	B	244	LEU	0	-0.052	-0.033	41.544	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	245	ALA	0	0.025	0.003	43.550	0.001	0.001	0.000	0.000	0.000	0.000
227	B	246	GLU	-1	-0.885	-0.953	44.620	0.072	0.072	0.000	0.000	0.000	0.000
228	B	247	ARG	1	0.849	0.901	47.377	-0.037	-0.037	0.000	0.000	0.000	0.000
229	B	248	ILE	0	-0.071	-0.030	41.489	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	249	ALA	0	-0.009	-0.009	44.089	0.001	0.001	0.000	0.000	0.000	0.000
231	B	250	ASP	-1	-0.930	-0.956	45.947	0.049	0.049	0.000	0.000	0.000	0.000
232	B	251	ASP	-1	-0.997	-1.001	47.085	0.033	0.033	0.000	0.000	0.000	0.000
233	B	252	PRO	0	0.002	0.012	42.570	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	253	ALA	0	-0.033	-0.010	41.158	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	254	ALA	0	0.088	0.030	38.682	0.004	0.004	0.000	0.000	0.000	0.000
236	B	255	ALA	0	0.010	0.015	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	256	GLN	0	0.112	0.049	38.674	0.005	0.005	0.000	0.000	0.000	0.000
238	B	257	ARG	1	0.903	0.951	39.291	-0.021	-0.021	0.000	0.000	0.000	0.000
239	B	258	THR	0	0.027	0.010	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	259	VAL	0	-0.027	-0.004	33.978	0.002	0.002	0.000	0.000	0.000	0.000
241	B	260	ALA	0	0.011	0.004	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	261	GLU	-1	-0.695	-0.804	37.685	0.019	0.019	0.000	0.000	0.000	0.000
243	B	262	VAL	0	-0.022	-0.012	33.463	0.000	0.000	0.000	0.000	0.000	0.000
244	B	263	LEU	0	-0.031	-0.010	31.493	0.000	0.000	0.000	0.000	0.000	0.000
245	B	264	ARG	1	0.717	0.830	34.210	-0.026	-0.026	0.000	0.000	0.000	0.000
246	B	265	LEU	0	-0.024	-0.005	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	266	HIS	0	-0.014	-0.009	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	267	PRO	0	0.011	0.023	31.043	0.004	0.004	0.000	0.000	0.000	0.000
249	B	268	ALA	0	-0.001	-0.012	27.055	0.003	0.003	0.000	0.000	0.000	0.000
250	B	269	LEU	0	-0.039	-0.027	23.394	0.002	0.002	0.000	0.000	0.000	0.000
251	B	270	HIS	0	-0.040	-0.027	27.010	0.004	0.004	0.000	0.000	0.000	0.000
252	B	271	LEU	0	-0.075	-0.033	26.261	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	272	GLU	-1	-0.700	-0.830	26.867	-0.114	-0.114	0.000	0.000	0.000	0.000
254	B	273	ARG	1	0.788	0.896	21.395	0.223	0.223	0.000	0.000	0.000	0.000
255	B	274	ARG	1	0.804	0.881	26.579	0.102	0.102	0.000	0.000	0.000	0.000
256	B	275	THR	0	-0.063	-0.048	26.935	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	276	ALA	0	0.029	0.038	29.447	0.000	0.000	0.000	0.000	0.000	0.000
258	B	277	THR	0	-0.065	-0.059	30.857	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	278	ALA	0	0.010	0.006	32.980	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	279	GLU	-1	-0.945	-0.967	36.568	-0.120	-0.120	0.000	0.000	0.000	0.000
261	B	280	VAL	0	-0.004	0.007	37.879	0.004	0.004	0.000	0.000	0.000	0.000
262	B	281	ARG	1	0.767	0.875	40.277	0.070	0.070	0.000	0.000	0.000	0.000
263	B	282	LEU	0	0.017	0.017	38.501	0.003	0.003	0.000	0.000	0.000	0.000
264	B	283	GLY	0	0.031	0.005	42.349	0.001	0.001	0.000	0.000	0.000	0.000
265	B	284	GLU	-1	-0.869	-0.932	45.061	-0.059	-0.059	0.000	0.000	0.000	0.000
266	B	285	HIS	0	0.009	0.014	40.889	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	286	VAL	0	-0.005	-0.013	40.650	0.000	0.000	0.000	0.000	0.000	0.000
268	B	287	ILE	0	-0.048	-0.010	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	288	GLY	0	0.118	0.047	36.828	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	289	GLU	-1	-0.930	-0.972	33.926	-0.188	-0.188	0.000	0.000	0.000	0.000
271	B	290	GLY	0	-0.034	-0.012	29.908	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	291	GLU	-1	-0.737	-0.844	29.363	-0.148	-0.148	0.000	0.000	0.000	0.000
273	B	292	GLU	-1	-0.808	-0.868	24.867	-0.172	-0.172	0.000	0.000	0.000	0.000
274	B	293	VAL	0	0.013	-0.003	29.211	0.014	0.014	0.000	0.000	0.000	0.000
275	B	294	VAL	0	-0.039	-0.023	27.202	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	295	VAL	0	0.042	0.031	30.045	0.009	0.009	0.000	0.000	0.000	0.000
277	B	296	VAL	0	-0.033	-0.029	31.083	0.004	0.004	0.000	0.000	0.000	0.000
278	B	297	VAL	0	0.064	0.033	31.110	0.006	0.006	0.000	0.000	0.000	0.000
279	B	298	ALA	0	-0.004	0.000	32.100	0.005	0.005	0.000	0.000	0.000	0.000
280	B	299	ALA	0	-0.064	-0.023	33.950	0.007	0.007	0.000	0.000	0.000	0.000
281	B	300	ALA	0	0.105	0.054	36.461	0.003	0.003	0.000	0.000	0.000	0.000
282	B	301	ASN	0	-0.042	-0.027	35.409	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	302	ARG	1	0.814	0.907	35.844	-0.022	-0.022	0.000	0.000	0.000	0.000
284	B	303	ASP	-1	-0.722	-0.868	40.717	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	304	PRO	0	-0.055	-0.031	43.478	0.001	0.001	0.000	0.000	0.000	0.000
286	B	305	GLU	-1	-0.933	-0.967	47.033	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	306	VAL	0	-0.055	-0.020	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	307	PHE	0	-0.041	-0.013	41.308	0.001	0.001	0.000	0.000	0.000	0.000
289	B	308	ALA	0	0.036	0.024	45.966	0.001	0.001	0.000	0.000	0.000	0.000
290	B	309	GLU	-1	-0.917	-0.965	47.375	0.029	0.029	0.000	0.000	0.000	0.000
291	B	310	PRO	0	0.033	0.044	43.103	0.003	0.003	0.000	0.000	0.000	0.000
292	B	311	ASP	-1	-0.869	-0.942	41.573	0.024	0.024	0.000	0.000	0.000	0.000
293	B	312	ARG	1	0.776	0.865	42.022	-0.034	-0.034	0.000	0.000	0.000	0.000
294	B	313	LEU	0	-0.008	-0.013	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	314	ASP	-1	-0.839	-0.936	42.723	0.027	0.027	0.000	0.000	0.000	0.000
296	B	315	VAL	0	-0.006	-0.004	42.460	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	316	ASP	-1	-0.849	-0.902	44.587	0.027	0.027	0.000	0.000	0.000	0.000
298	B	317	ARG	1	0.774	0.883	43.567	-0.021	-0.021	0.000	0.000	0.000	0.000
299	B	318	PRO	0	-0.053	-0.028	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	319	ASP	-1	-0.783	-0.887	45.067	0.004	0.004	0.000	0.000	0.000	0.000
301	B	320	ALA	0	0.031	0.012	43.432	0.003	0.003	0.000	0.000	0.000	0.000
302	B	321	ASP	-1	-0.921	-0.951	41.892	-0.018	-0.018	0.000	0.000	0.000	0.000
303	B	322	ARG	1	0.783	0.885	37.698	-0.010	-0.010	0.000	0.000	0.000	0.000
304	B	323	ALA	0	0.034	0.026	35.962	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	324	LEU	0	-0.001	-0.008	32.762	0.008	0.008	0.000	0.000	0.000	0.000
306	B	325	SER	0	-0.110	-0.029	29.441	-0.014	-0.014	0.000	0.000	0.000	0.000
307	B	326	ALA	0	0.011	-0.002	26.490	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	327	HIS	1	0.790	0.884	21.686	0.109	0.109	0.000	0.000	0.000	0.000
309	B	328	ARG	1	0.845	0.922	27.041	0.034	0.034	0.000	0.000	0.000	0.000
310	B	329	GLY	0	0.016	-0.013	30.545	0.012	0.012	0.000	0.000	0.000	0.000
311	B	330	HIS	0	0.002	0.025	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	331	PRO	0	0.028	0.011	28.145	0.012	0.012	0.000	0.000	0.000	0.000
313	B	332	GLY	0	-0.003	0.003	27.669	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	333	ARG	1	0.807	0.861	28.507	0.082	0.082	0.000	0.000	0.000	0.000
315	B	334	LEU	0	-0.015	-0.014	22.981	0.010	0.010	0.000	0.000	0.000	0.000
316	B	335	GLU	-1	-0.689	-0.844	27.278	-0.025	-0.025	0.000	0.000	0.000	0.000
317	B	336	GLU	-1	-0.751	-0.857	29.766	-0.021	-0.021	0.000	0.000	0.000	0.000
318	B	337	LEU	0	0.002	0.016	25.642	0.010	0.010	0.000	0.000	0.000	0.000
319	B	338	VAL	0	-0.030	-0.017	25.486	0.014	0.014	0.000	0.000	0.000	0.000
320	B	339	THR	0	-0.005	-0.019	28.405	0.013	0.013	0.000	0.000	0.000	0.000
321	B	340	ALA	0	0.032	0.046	32.050	0.008	0.008	0.000	0.000	0.000	0.000
322	B	341	LEU	0	-0.021	-0.007	26.387	0.011	0.011	0.000	0.000	0.000	0.000
323	B	342	ALA	0	0.027	0.002	30.547	0.012	0.012	0.000	0.000	0.000	0.000
324	B	343	THR	0	-0.015	-0.029	31.746	0.005	0.005	0.000	0.000	0.000	0.000
325	B	344	ALA	0	-0.011	-0.004	33.065	0.002	0.002	0.000	0.000	0.000	0.000
326	B	345	ALA	0	-0.024	-0.012	31.356	0.006	0.006	0.000	0.000	0.000	0.000
327	B	346	LEU	0	-0.004	-0.020	33.473	0.006	0.006	0.000	0.000	0.000	0.000
328	B	347	ARG	1	0.872	0.942	36.252	-0.053	-0.053	0.000	0.000	0.000	0.000
329	B	348	ALA	0	-0.030	0.005	35.349	0.000	0.000	0.000	0.000	0.000	0.000
330	B	349	ALA	0	-0.034	-0.032	35.564	0.005	0.005	0.000	0.000	0.000	0.000
331	B	350	ALA	0	0.039	0.022	37.592	0.002	0.002	0.000	0.000	0.000	0.000
332	B	351	LYS	1	0.831	0.895	38.167	-0.112	-0.112	0.000	0.000	0.000	0.000
333	B	352	ALA	0	-0.072	-0.036	38.988	0.001	0.001	0.000	0.000	0.000	0.000
334	B	353	LEU	0	-0.012	0.010	37.563	0.005	0.005	0.000	0.000	0.000	0.000
335	B	354	PRO	0	0.034	0.042	41.191	0.000	0.000	0.000	0.000	0.000	0.000
336	B	355	GLY	0	-0.028	-0.023	43.729	0.005	0.005	0.000	0.000	0.000	0.000
337	B	356	LEU	0	-0.015	0.004	41.662	0.005	0.005	0.000	0.000	0.000	0.000
338	B	357	THR	0	-0.009	-0.019	42.385	-0.003	-0.003	0.000	0.000	0.000	0.000
339	B	358	PRO	0	0.030	0.056	37.695	0.008	0.008	0.000	0.000	0.000	0.000
340	B	359	SER	0	-0.010	-0.017	37.345	-0.006	-0.006	0.000	0.000	0.000	0.000
341	B	360	GLY	0	0.003	0.002	34.221	0.010	0.010	0.000	0.000	0.000	0.000
342	B	361	PRO	0	-0.044	-0.004	31.497	-0.009	-0.009	0.000	0.000	0.000	0.000
343	B	362	VAL	0	0.038	0.018	29.804	0.015	0.015	0.000	0.000	0.000	0.000
344	B	363	VAL	0	-0.032	-0.017	25.198	-0.003	-0.003	0.000	0.000	0.000	0.000
345	B	364	ARG	1	0.833	0.872	25.515	-0.097	-0.097	0.000	0.000	0.000	0.000
346	B	365	ARG	1	0.827	0.893	18.501	-0.117	-0.117	0.000	0.000	0.000	0.000
347	B	366	ARG	1	0.798	0.883	22.464	-0.155	-0.155	0.000	0.000	0.000	0.000
348	B	367	ARG	1	0.741	0.849	17.607	-0.154	-0.154	0.000	0.000	0.000	0.000
349	B	368	SER	0	0.006	0.010	20.918	-0.013	-0.013	0.000	0.000	0.000	0.000
350	B	369	PRO	0	-0.055	-0.004	22.135	0.001	0.001	0.000	0.000	0.000	0.000
351	B	370	VAL	0	0.008	0.012	22.456	-0.006	-0.006	0.000	0.000	0.000	0.000
352	B	371	LEU	0	0.051	0.023	20.739	-0.004	-0.004	0.000	0.000	0.000	0.000
353	B	372	ARG	1	0.833	0.934	23.653	-0.048	-0.048	0.000	0.000	0.000	0.000
354	B	373	GLY	0	0.076	0.045	23.269	0.008	0.008	0.000	0.000	0.000	0.000
355	B	374	THR	0	-0.042	-0.027	24.260	0.003	0.003	0.000	0.000	0.000	0.000
356	B	375	ASN	0	-0.030	-0.015	20.659	0.030	0.030	0.000	0.000	0.000	0.000
357	B	376	ARG	1	0.812	0.903	23.264	-0.272	-0.272	0.000	0.000	0.000	0.000
358	B	377	CYS	0	0.031	-0.005	26.504	-0.023	-0.023	0.000	0.000	0.000	0.000
359	B	378	PRO	0	0.005	0.030	29.989	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	379	VAL	0	-0.033	-0.031	32.228	-0.007	-0.007	0.000	0.000	0.000	0.000
361	B	380	GLU	-1	-0.824	-0.871	34.594	0.155	0.155	0.000	0.000	0.000	0.000

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