FMO DATABASE

FMODB ID: 9GL32

Calculation Name: 1HQN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HQN

Chain ID: B

ChEMBL ID:

UniProt ID: P22535

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5902270.786487
FMO2-HF: Nuclear repulsion	5759869.591119
FMO2-HF: Total energy	-142401.195368
FMO2-MP2: Total energy	-142821.765505

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:15:LEU)

Summations of interaction energy for fragment #1(B:15:LEU)

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.
-6.972	-2.133	3.732	-3.395	-5.175	-0.016

Interaction energy analysis for fragmet #1(B:15:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.030

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	17	ASN	0	0.020	-0.002	3.063	-3.993	-1.686	0.031	-0.948	-1.389	0.004
4	B	18	GLN	0	0.077	0.025	2.374	-4.028	-1.840	3.702	-2.383	-3.507	-0.020
5	B	19	GLN	0	-0.024	0.000	4.160	0.345	0.689	-0.001	-0.064	-0.279	0.000
6	B	20	ALA	0	0.007	0.004	5.681	0.206	0.206	0.000	0.000	0.000	0.000
7	B	21	MET	0	0.017	0.005	7.912	0.011	0.011	0.000	0.000	0.000	0.000
8	B	22	ALA	0	0.014	0.017	8.163	0.063	0.063	0.000	0.000	0.000	0.000
9	B	23	ALA	0	0.017	0.008	9.885	0.062	0.062	0.000	0.000	0.000	0.000
10	B	24	ASN	0	0.017	0.008	11.916	0.086	0.086	0.000	0.000	0.000	0.000
11	B	25	LEU	0	0.005	-0.002	13.149	0.025	0.025	0.000	0.000	0.000	0.000
12	B	26	GLN	0	0.023	0.015	14.232	0.036	0.036	0.000	0.000	0.000	0.000
13	B	27	ALA	0	0.033	0.004	15.945	0.019	0.019	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.843	0.878	17.685	0.100	0.100	0.000	0.000	0.000	0.000
15	B	29	GLN	0	-0.034	-0.029	17.779	0.000	0.000	0.000	0.000	0.000	0.000
16	B	30	ILE	0	0.016	0.015	19.106	0.010	0.010	0.000	0.000	0.000	0.000
17	B	31	VAL	0	0.007	0.006	21.935	0.009	0.009	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.066	-0.001	22.641	0.006	0.006	0.000	0.000	0.000	0.000
19	B	33	GLN	0	-0.064	-0.031	22.817	0.004	0.004	0.000	0.000	0.000	0.000
20	B	34	GLN	0	-0.051	-0.027	25.537	0.009	0.009	0.000	0.000	0.000	0.000
21	B	35	SER	0	-0.059	-0.026	27.641	0.006	0.006	0.000	0.000	0.000	0.000
22	B	36	TYR	0	-0.012	-0.017	29.628	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	37	PRO	0	-0.013	-0.025	31.314	0.005	0.005	0.000	0.000	0.000	0.000
24	B	38	VAL	0	0.018	0.031	33.424	0.000	0.000	0.000	0.000	0.000	0.000
25	B	39	ILE	0	0.001	-0.003	35.650	0.002	0.002	0.000	0.000	0.000	0.000
26	B	40	GLN	0	-0.013	-0.005	38.203	0.001	0.001	0.000	0.000	0.000	0.000
27	B	41	GLN	0	0.013	0.019	40.664	0.003	0.003	0.000	0.000	0.000	0.000
28	B	42	VAL	0	-0.056	-0.028	39.343	0.001	0.001	0.000	0.000	0.000	0.000
29	B	43	GLU	-1	-0.827	-0.896	42.733	0.020	0.020	0.000	0.000	0.000	0.000
30	B	44	THR	0	-0.012	-0.022	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	45	GLN	0	-0.035	-0.007	48.384	0.001	0.001	0.000	0.000	0.000	0.000
32	B	46	THR	0	0.033	0.019	50.759	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	47	PHE	0	-0.103	-0.058	49.468	0.001	0.001	0.000	0.000	0.000	0.000
34	B	48	ASP	-1	-0.705	-0.839	54.517	0.009	0.009	0.000	0.000	0.000	0.000
35	B	49	PRO	0	-0.031	-0.039	52.573	0.001	0.001	0.000	0.000	0.000	0.000
36	B	50	ALA	0	-0.041	-0.010	54.128	0.001	0.001	0.000	0.000	0.000	0.000
37	B	51	ASN	0	-0.068	-0.026	56.402	0.001	0.001	0.000	0.000	0.000	0.000
38	B	52	ARG	1	0.870	0.908	51.605	-0.014	-0.014	0.000	0.000	0.000	0.000
39	B	53	SER	0	0.044	0.035	49.458	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	54	VAL	0	-0.017	0.001	44.293	0.000	0.000	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.014	-0.002	44.912	0.000	0.000	0.000	0.000	0.000	0.000
42	B	56	ASP	-1	-0.881	-0.933	41.307	0.035	0.035	0.000	0.000	0.000	0.000
43	B	57	VAL	0	0.014	0.018	40.501	0.000	0.000	0.000	0.000	0.000	0.000
44	B	58	THR	0	-0.023	-0.021	39.149	0.004	0.004	0.000	0.000	0.000	0.000
45	B	59	PRO	0	-0.041	-0.001	35.742	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	60	ALA	0	0.025	0.016	38.034	0.003	0.003	0.000	0.000	0.000	0.000
47	B	61	ASN	0	-0.009	-0.038	33.934	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	62	VAL	0	0.002	-0.004	34.385	0.002	0.002	0.000	0.000	0.000	0.000
49	B	63	GLY	0	0.065	0.052	30.512	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	64	ILE	0	-0.043	-0.021	24.356	0.007	0.007	0.000	0.000	0.000	0.000
51	B	65	VAL	0	0.014	-0.005	28.306	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	66	LYS	1	0.875	0.922	27.842	0.025	0.025	0.000	0.000	0.000	0.000
53	B	67	GLY	0	0.031	0.016	29.397	0.000	0.000	0.000	0.000	0.000	0.000
54	B	68	PHE	0	-0.007	-0.004	32.252	0.000	0.000	0.000	0.000	0.000	0.000
55	B	69	LEU	0	-0.006	0.013	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	70	VAL	0	-0.016	-0.025	38.660	0.001	0.001	0.000	0.000	0.000	0.000
57	B	71	LYS	1	0.964	0.996	41.475	0.001	0.001	0.000	0.000	0.000	0.000
58	B	72	VAL	0	-0.004	-0.011	44.726	0.002	0.002	0.000	0.000	0.000	0.000
59	B	73	THR	0	0.026	0.005	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	74	ALA	0	-0.024	-0.018	51.082	0.002	0.002	0.000	0.000	0.000	0.000
61	B	75	ALA	0	0.086	0.073	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	76	ILE	0	-0.042	-0.021	54.093	0.001	0.001	0.000	0.000	0.000	0.000
63	B	77	THR	0	0.053	0.001	58.464	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	78	ASN	0	-0.060	-0.028	62.023	0.001	0.001	0.000	0.000	0.000	0.000
65	B	79	ASN	0	-0.030	-0.026	63.514	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	80	HIS	0	0.032	0.054	65.824	0.000	0.000	0.000	0.000	0.000	0.000
67	B	81	ALA	0	-0.023	-0.021	67.613	0.000	0.000	0.000	0.000	0.000	0.000
68	B	82	THR	0	-0.065	-0.053	70.126	0.000	0.000	0.000	0.000	0.000	0.000
69	B	83	GLU	-1	-0.938	-0.964	66.020	0.000	0.000	0.000	0.000	0.000	0.000
70	B	84	ALA	0	-0.003	0.006	63.702	0.000	0.000	0.000	0.000	0.000	0.000
71	B	85	VAL	0	-0.038	-0.011	58.952	0.000	0.000	0.000	0.000	0.000	0.000
72	B	86	ALA	0	-0.010	-0.032	57.733	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.018	0.011	51.906	0.001	0.001	0.000	0.000	0.000	0.000
74	B	88	THR	0	-0.043	-0.025	50.088	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	89	ASP	-1	-0.919	-0.980	47.566	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	90	PHE	0	-0.052	-0.041	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	91	GLY	0	0.067	0.048	46.662	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	92	PRO	0	0.096	0.028	47.555	0.002	0.002	0.000	0.000	0.000	0.000
79	B	93	ALA	0	-0.009	0.007	42.938	0.001	0.001	0.000	0.000	0.000	0.000
80	B	94	ASN	0	-0.036	-0.015	43.763	0.002	0.002	0.000	0.000	0.000	0.000
81	B	95	LEU	0	0.037	0.021	46.082	0.002	0.002	0.000	0.000	0.000	0.000
82	B	96	VAL	0	-0.050	-0.009	41.324	0.002	0.002	0.000	0.000	0.000	0.000
83	B	97	GLN	0	-0.029	-0.018	43.259	0.000	0.000	0.000	0.000	0.000	0.000
84	B	98	ARG	1	0.871	0.925	37.358	-0.031	-0.031	0.000	0.000	0.000	0.000
85	B	99	VAL	0	0.019	0.023	36.108	0.000	0.000	0.000	0.000	0.000	0.000
86	B	100	ILE	0	-0.036	-0.021	34.325	0.002	0.002	0.000	0.000	0.000	0.000
87	B	101	TYR	0	-0.006	-0.035	29.394	0.000	0.000	0.000	0.000	0.000	0.000
88	B	102	TYR	0	-0.019	-0.013	31.456	0.005	0.005	0.000	0.000	0.000	0.000
89	B	103	ASP	-1	-0.714	-0.850	26.782	0.082	0.082	0.000	0.000	0.000	0.000
90	B	104	PRO	0	-0.003	-0.025	28.902	0.001	0.001	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.950	-0.952	26.025	0.112	0.112	0.000	0.000	0.000	0.000
92	B	106	ASN	0	-0.106	-0.062	29.331	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	107	GLN	0	0.003	0.013	25.154	0.008	0.008	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.911	0.955	28.538	-0.065	-0.065	0.000	0.000	0.000	0.000
95	B	109	HIS	0	-0.074	-0.056	25.110	0.000	0.000	0.000	0.000	0.000	0.000
96	B	110	THR	0	-0.007	-0.014	28.396	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	111	GLU	-1	-0.923	-0.969	30.806	0.047	0.047	0.000	0.000	0.000	0.000
98	B	112	THR	0	-0.026	-0.033	33.556	0.000	0.000	0.000	0.000	0.000	0.000
99	B	113	SER	0	0.021	0.014	35.480	0.000	0.000	0.000	0.000	0.000	0.000
100	B	114	GLY	0	0.074	0.037	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	115	TRP	0	0.042	0.020	38.091	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	116	HIS	0	-0.029	0.028	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.016	-0.001	34.150	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	118	HIS	0	0.060	0.032	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	119	PHE	0	-0.012	-0.016	36.958	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	120	VAL	0	0.013	0.013	30.870	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	121	ASN	0	-0.043	-0.022	33.402	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	122	THR	0	0.037	0.025	35.299	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	123	ALA	0	-0.050	-0.037	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	124	LYS	1	0.767	0.885	27.590	0.017	0.017	0.000	0.000	0.000	0.000
111	B	125	GLN	0	0.011	0.024	31.994	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	126	GLY	0	0.013	0.016	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	127	ALA	0	-0.041	-0.032	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	128	PRO	0	-0.026	-0.008	38.879	0.001	0.001	0.000	0.000	0.000	0.000
115	B	129	PHE	0	0.036	0.000	36.772	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	130	LEU	0	-0.046	-0.026	40.172	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	SER	0	-0.020	0.009	42.263	0.001	0.001	0.000	0.000	0.000	0.000
118	B	132	SER	0	-0.003	-0.002	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	133	MET	0	-0.018	-0.016	42.700	0.000	0.000	0.000	0.000	0.000	0.000
120	B	134	VAL	0	0.024	0.016	47.119	0.000	0.000	0.000	0.000	0.000	0.000
121	B	135	THR	0	-0.044	-0.031	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.908	-0.954	51.374	-0.024	-0.024	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.022	-0.013	52.273	0.000	0.000	0.000	0.000	0.000	0.000
124	B	138	PRO	0	0.015	0.010	54.331	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.036	-0.014	54.004	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	LYS	1	0.953	0.968	55.193	0.014	0.014	0.000	0.000	0.000	0.000
127	B	141	TYR	0	-0.007	0.008	49.503	0.000	0.000	0.000	0.000	0.000	0.000
128	B	142	GLY	0	0.047	0.007	51.145	0.000	0.000	0.000	0.000	0.000	0.000
129	B	143	ASP	-1	-0.927	-0.957	51.169	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	144	VAL	0	-0.054	-0.024	52.057	0.001	0.001	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.031	-0.035	49.631	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	ASN	0	0.043	0.046	51.431	0.001	0.001	0.000	0.000	0.000	0.000
133	B	147	VAL	0	-0.047	-0.023	44.792	0.001	0.001	0.000	0.000	0.000	0.000
134	B	148	ILE	0	-0.043	-0.038	42.993	0.001	0.001	0.000	0.000	0.000	0.000
135	B	149	ASP	-1	-0.926	-0.971	47.609	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	150	ALA	0	0.040	0.012	51.091	0.001	0.001	0.000	0.000	0.000	0.000
137	B	151	PRO	0	0.018	0.058	53.447	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	152	ALA	0	0.040	0.004	55.822	0.001	0.001	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.066	-0.039	56.868	0.001	0.001	0.000	0.000	0.000	0.000
140	B	154	ILE	0	0.043	0.039	57.750	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	ALA	0	-0.003	-0.017	61.501	0.000	0.000	0.000	0.000	0.000	0.000
142	B	156	ALA	0	0.050	0.028	65.193	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	GLY	0	-0.018	-0.007	67.160	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	ALA	0	-0.084	-0.035	64.607	0.000	0.000	0.000	0.000	0.000	0.000
145	B	159	THR	0	0.034	-0.010	61.327	0.000	0.000	0.000	0.000	0.000	0.000
146	B	160	GLY	0	-0.065	-0.027	59.099	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	161	GLU	-1	-0.890	-0.952	56.419	0.000	0.000	0.000	0.000	0.000	0.000
148	B	162	LEU	0	-0.053	-0.042	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	163	THR	0	-0.027	-0.001	48.299	0.001	0.001	0.000	0.000	0.000	0.000
150	B	164	MET	0	-0.045	-0.002	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	165	TYR	0	-0.013	-0.025	41.778	0.001	0.001	0.000	0.000	0.000	0.000
152	B	166	TYR	0	-0.001	-0.018	38.773	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	167	TRP	0	-0.023	0.000	31.291	0.001	0.001	0.000	0.000	0.000	0.000
154	B	168	VAL	0	0.019	0.001	32.982	0.000	0.000	0.000	0.000	0.000	0.000
155	B	169	PRO	0	-0.067	-0.027	29.073	0.000	0.000	0.000	0.000	0.000	0.000
156	B	170	LEU	0	0.007	0.020	27.658	0.005	0.005	0.000	0.000	0.000	0.000
157	B	171	ALA	0	0.005	-0.015	24.896	0.002	0.002	0.000	0.000	0.000	0.000
158	B	172	TYR	0	-0.007	0.011	23.164	0.000	0.000	0.000	0.000	0.000	0.000
159	B	173	SER	0	-0.033	-0.035	25.034	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	174	GLU	-1	-0.826	-0.911	26.520	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	175	THR	0	-0.030	-0.011	23.852	0.000	0.000	0.000	0.000	0.000	0.000
162	B	176	ASP	-1	-0.846	-0.891	20.309	-0.079	-0.079	0.000	0.000	0.000	0.000
163	B	177	LEU	0	0.016	-0.010	21.628	0.011	0.011	0.000	0.000	0.000	0.000
164	B	178	THR	0	-0.063	-0.056	18.734	0.016	0.016	0.000	0.000	0.000	0.000
165	B	179	GLY	0	-0.003	-0.008	20.620	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	180	ALA	0	-0.041	-0.010	22.927	0.003	0.003	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.020	0.008	24.117	0.012	0.012	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.036	-0.001	24.370	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	183	ALA	0	0.004	0.010	27.062	0.009	0.009	0.000	0.000	0.000	0.000
170	B	184	ASN	0	0.010	-0.015	30.075	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	185	VAL	0	0.033	0.026	29.482	0.001	0.001	0.000	0.000	0.000	0.000
172	B	186	PRO	0	0.002	-0.004	32.279	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	187	GLN	0	-0.042	-0.026	35.631	0.002	0.002	0.000	0.000	0.000	0.000
174	B	188	SER	0	-0.019	0.000	33.435	0.004	0.004	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.934	0.975	33.722	-0.033	-0.033	0.000	0.000	0.000	0.000
176	B	190	GLN	0	0.047	0.069	32.028	0.002	0.002	0.000	0.000	0.000	0.000
177	B	191	ARG	1	0.890	0.936	34.414	-0.047	-0.047	0.000	0.000	0.000	0.000
178	B	192	LEU	0	-0.003	0.005	35.497	0.002	0.002	0.000	0.000	0.000	0.000
179	B	193	LYS	1	0.934	0.971	37.497	-0.036	-0.036	0.000	0.000	0.000	0.000
180	B	194	LEU	0	-0.002	-0.009	39.253	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	195	GLU	-1	-0.919	-0.960	41.918	0.028	0.028	0.000	0.000	0.000	0.000
182	B	196	PHE	0	0.006	-0.014	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	197	ALA	0	-0.013	0.005	46.858	0.001	0.001	0.000	0.000	0.000	0.000
184	B	198	ASN	0	0.050	0.016	49.272	0.000	0.000	0.000	0.000	0.000	0.000
185	B	199	ASN	0	0.096	0.023	52.719	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	200	ASN	0	-0.028	0.000	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	201	THR	0	-0.008	-0.011	48.914	0.000	0.000	0.000	0.000	0.000	0.000
188	B	202	ALA	0	0.006	0.013	51.541	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	203	PHE	0	0.050	0.033	52.643	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	204	ALA	0	0.020	0.022	53.841	0.001	0.001	0.000	0.000	0.000	0.000
191	B	205	ALA	0	0.077	0.028	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	206	VAL	0	0.040	0.006	57.971	0.000	0.000	0.000	0.000	0.000	0.000
193	B	207	GLY	0	-0.036	-0.015	58.226	0.000	0.000	0.000	0.000	0.000	0.000
194	B	208	ALA	0	-0.029	0.000	55.503	0.001	0.001	0.000	0.000	0.000	0.000
195	B	209	ASN	0	0.002	-0.030	48.398	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	210	PRO	0	0.032	0.018	50.431	0.001	0.001	0.000	0.000	0.000	0.000
197	B	211	LEU	0	-0.054	-0.016	43.551	0.000	0.000	0.000	0.000	0.000	0.000
198	B	212	GLU	-1	-0.943	-0.982	44.927	0.014	0.014	0.000	0.000	0.000	0.000
199	B	213	ALA	0	0.017	0.032	47.408	0.000	0.000	0.000	0.000	0.000	0.000
200	B	214	ILE	0	-0.085	-0.017	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	215	TYR	0	0.050	-0.008	51.492	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	216	GLN	0	-0.029	-0.026	55.026	0.000	0.000	0.000	0.000	0.000	0.000
203	B	217	GLY	0	-0.009	-0.001	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	218	ALA	0	-0.022	-0.018	60.523	0.001	0.001	0.000	0.000	0.000	0.000
205	B	219	GLY	0	0.044	0.035	63.230	0.000	0.000	0.000	0.000	0.000	0.000
206	B	220	ALA	0	-0.032	-0.029	58.991	0.000	0.000	0.000	0.000	0.000	0.000
207	B	221	ALA	0	-0.076	-0.040	60.615	0.000	0.000	0.000	0.000	0.000	0.000
208	B	222	ASP	-1	-0.840	-0.909	62.568	0.006	0.006	0.000	0.000	0.000	0.000
209	B	223	CYS	0	-0.102	-0.034	59.427	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	224	GLU	-1	-0.898	-0.954	59.087	0.008	0.008	0.000	0.000	0.000	0.000
211	B	225	PHE	0	-0.107	-0.068	52.094	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	226	GLU	-1	-0.801	-0.857	57.704	0.005	0.005	0.000	0.000	0.000	0.000
213	B	227	GLU	-1	-0.985	-1.011	56.417	0.005	0.005	0.000	0.000	0.000	0.000
214	B	228	ILE	0	-0.029	-0.005	49.887	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	229	SER	0	0.022	0.026	51.303	0.001	0.001	0.000	0.000	0.000	0.000
216	B	230	TYR	0	-0.090	-0.073	45.192	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	231	THR	0	0.006	-0.007	45.060	0.000	0.000	0.000	0.000	0.000	0.000
218	B	232	VAL	0	-0.026	0.005	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	233	TYR	0	0.021	0.003	40.140	0.000	0.000	0.000	0.000	0.000	0.000
220	B	234	GLN	0	0.014	0.003	34.006	0.001	0.001	0.000	0.000	0.000	0.000
221	B	235	SER	0	-0.003	-0.005	33.371	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	236	TYR	0	0.013	-0.020	31.399	0.003	0.003	0.000	0.000	0.000	0.000
223	B	237	LEU	0	-0.036	-0.006	26.750	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	238	ASP	-1	-0.803	-0.900	30.810	0.009	0.009	0.000	0.000	0.000	0.000
225	B	239	GLN	0	-0.083	-0.053	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	240	LEU	0	0.003	0.003	26.639	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	241	PRO	0	0.020	0.025	24.187	0.003	0.003	0.000	0.000	0.000	0.000
228	B	242	VAL	0	0.006	0.002	24.823	0.006	0.006	0.000	0.000	0.000	0.000
229	B	243	GLY	0	0.002	0.003	22.309	-0.009	-0.009	0.000	0.000	0.000	0.000
230	B	244	GLN	0	-0.054	-0.037	18.963	0.002	0.002	0.000	0.000	0.000	0.000
231	B	245	ASN	0	-0.032	-0.024	18.731	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	246	GLY	0	0.056	0.040	21.814	0.011	0.011	0.000	0.000	0.000	0.000
233	B	247	TYR	0	0.029	0.004	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	248	ILE	0	-0.056	0.008	19.783	0.009	0.009	0.000	0.000	0.000	0.000
235	B	249	LEU	0	0.024	-0.012	19.592	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	250	PRO	0	-0.033	0.006	17.007	0.008	0.008	0.000	0.000	0.000	0.000
237	B	251	LEU	0	0.032	-0.010	15.116	0.016	0.016	0.000	0.000	0.000	0.000
238	B	252	ILE	0	-0.007	0.009	10.872	0.026	0.026	0.000	0.000	0.000	0.000
239	B	253	ASP	-1	-0.754	-0.818	15.335	-0.042	-0.042	0.000	0.000	0.000	0.000
240	B	254	LEU	0	0.042	0.012	18.477	0.008	0.008	0.000	0.000	0.000	0.000
241	B	255	SER	0	-0.094	-0.034	16.368	0.020	0.020	0.000	0.000	0.000	0.000
242	B	256	THR	0	-0.057	-0.057	16.957	0.026	0.026	0.000	0.000	0.000	0.000
243	B	257	LEU	0	-0.042	-0.014	19.080	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	258	TYR	0	-0.051	-0.063	22.005	-0.007	-0.007	0.000	0.000	0.000	0.000
245	B	259	ASN	0	0.011	0.022	24.053	-0.003	-0.003	0.000	0.000	0.000	0.000
246	B	260	LEU	0	0.011	0.002	26.983	-0.005	-0.005	0.000	0.000	0.000	0.000
247	B	261	GLU	-1	-0.822	-0.872	28.600	0.059	0.059	0.000	0.000	0.000	0.000
248	B	262	ASN	0	0.026	0.018	31.506	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	263	SER	0	-0.022	-0.002	33.880	0.004	0.004	0.000	0.000	0.000	0.000
250	B	264	ALA	0	0.021	0.006	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	265	GLN	0	-0.024	-0.007	35.124	0.003	0.003	0.000	0.000	0.000	0.000
252	B	266	ALA	0	0.062	0.021	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	267	GLY	0	0.010	0.008	41.601	0.001	0.001	0.000	0.000	0.000	0.000
254	B	268	LEU	0	-0.019	0.001	41.447	0.000	0.000	0.000	0.000	0.000	0.000
255	B	269	THR	0	0.024	0.002	44.155	0.001	0.001	0.000	0.000	0.000	0.000
256	B	270	PRO	0	-0.003	-0.005	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	271	ASN	0	-0.008	-0.028	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	272	VAL	0	0.001	0.025	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	273	ASP	-1	-0.780	-0.833	38.051	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	274	PHE	0	0.008	0.017	38.512	0.002	0.002	0.000	0.000	0.000	0.000
261	B	275	VAL	0	-0.042	-0.036	32.699	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	276	VAL	0	0.031	0.023	32.009	0.003	0.003	0.000	0.000	0.000	0.000
263	B	277	GLN	0	0.027	0.018	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	278	TYR	0	-0.003	0.031	25.204	0.001	0.001	0.000	0.000	0.000	0.000
265	B	279	ALA	0	0.026	0.006	25.008	0.003	0.003	0.000	0.000	0.000	0.000
266	B	280	ASN	0	0.024	-0.011	20.020	-0.016	-0.016	0.000	0.000	0.000	0.000
267	B	281	LEU	0	-0.033	-0.025	17.204	0.007	0.007	0.000	0.000	0.000	0.000
268	B	282	TYR	0	-0.004	0.007	18.304	0.007	0.007	0.000	0.000	0.000	0.000
269	B	283	ARG	1	0.933	0.973	15.423	-0.047	-0.047	0.000	0.000	0.000	0.000
270	B	284	TYR	0	0.035	0.003	19.915	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	285	LEU	0	-0.009	-0.007	21.001	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	286	SER	0	-0.069	-0.050	24.365	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	287	THR	0	0.020	-0.018	28.049	0.007	0.007	0.000	0.000	0.000	0.000
274	B	288	ILE	0	-0.021	-0.008	30.636	-0.005	-0.005	0.000	0.000	0.000	0.000
275	B	289	ALA	0	0.000	0.003	34.337	0.004	0.004	0.000	0.000	0.000	0.000
276	B	290	VAL	0	0.019	0.003	36.869	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	291	PHE	0	-0.055	-0.036	40.446	0.003	0.003	0.000	0.000	0.000	0.000
278	B	292	ASP	-1	-0.744	-0.842	42.990	0.007	0.007	0.000	0.000	0.000	0.000
279	B	293	ASN	0	-0.001	-0.025	45.565	0.003	0.003	0.000	0.000	0.000	0.000
280	B	294	GLY	0	0.027	0.008	48.095	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	295	GLY	0	-0.017	-0.004	49.325	0.000	0.000	0.000	0.000	0.000	0.000
282	B	296	SER	0	-0.042	-0.013	50.518	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	297	PHE	0	0.029	0.017	45.072	0.000	0.000	0.000	0.000	0.000	0.000
284	B	298	ASN	0	-0.053	-0.049	48.012	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	299	ALA	0	0.022	0.008	46.949	0.000	0.000	0.000	0.000	0.000	0.000
286	B	300	GLY	0	0.004	-0.005	45.214	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	301	THR	0	-0.030	-0.030	46.124	0.000	0.000	0.000	0.000	0.000	0.000
288	B	302	ASP	-1	-0.776	-0.860	46.746	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	303	ILE	0	-0.010	0.002	41.836	0.001	0.001	0.000	0.000	0.000	0.000
290	B	304	ASN	0	-0.105	-0.066	43.956	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	305	TYR	0	-0.069	-0.094	38.287	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	306	LEU	0	0.011	0.027	36.753	0.003	0.003	0.000	0.000	0.000	0.000
293	B	307	SER	0	-0.045	-0.047	33.758	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	308	GLN	0	0.050	0.042	27.598	0.009	0.009	0.000	0.000	0.000	0.000
295	B	309	ARG	1	0.775	0.866	29.705	0.001	0.001	0.000	0.000	0.000	0.000
296	B	310	THR	0	0.032	0.014	24.536	0.003	0.003	0.000	0.000	0.000	0.000
297	B	311	ALA	0	0.058	0.029	26.621	0.000	0.000	0.000	0.000	0.000	0.000
298	B	312	ASN	0	-0.068	-0.036	25.956	0.003	0.003	0.000	0.000	0.000	0.000
299	B	313	PHE	0	-0.020	-0.020	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	314	SER	0	-0.034	-0.008	28.485	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	315	ASP	-1	-0.788	-0.860	30.305	-0.016	-0.016	0.000	0.000	0.000	0.000
302	B	316	THR	0	-0.046	-0.025	26.608	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	317	ARG	1	0.915	0.954	30.038	0.032	0.032	0.000	0.000	0.000	0.000
304	B	318	LYS	1	0.997	1.012	32.738	0.019	0.019	0.000	0.000	0.000	0.000
305	B	319	LEU	0	-0.053	-0.027	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	320	ASP	-1	-0.786	-0.862	38.484	-0.020	-0.020	0.000	0.000	0.000	0.000
307	B	321	PRO	0	0.055	0.009	41.138	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	322	LYS	1	0.986	0.995	41.934	0.017	0.017	0.000	0.000	0.000	0.000
309	B	323	THR	0	-0.011	-0.023	38.710	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	324	TRP	0	-0.035	-0.017	33.134	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	325	ALA	0	0.018	-0.006	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	326	ALA	0	0.001	0.004	39.903	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	327	GLN	0	-0.026	-0.025	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	328	THR	0	0.008	0.008	35.543	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	329	ARG	1	0.792	0.881	36.995	0.023	0.023	0.000	0.000	0.000	0.000
316	B	330	ARG	1	0.866	0.939	34.355	0.051	0.051	0.000	0.000	0.000	0.000
317	B	331	ARG	1	0.916	0.950	28.760	0.053	0.053	0.000	0.000	0.000	0.000
318	B	332	ILE	0	0.007	0.015	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	333	ALA	0	0.018	0.016	37.631	0.002	0.002	0.000	0.000	0.000	0.000
320	B	334	THR	0	-0.013	-0.009	40.405	0.002	0.002	0.000	0.000	0.000	0.000
321	B	335	ASP	-1	-0.800	-0.864	41.113	-0.022	-0.022	0.000	0.000	0.000	0.000
322	B	336	PHE	0	-0.017	-0.006	36.295	0.000	0.000	0.000	0.000	0.000	0.000
323	B	337	PRO	0	0.040	0.015	41.868	0.000	0.000	0.000	0.000	0.000	0.000
324	B	338	LYS	1	0.977	0.983	43.941	0.004	0.004	0.000	0.000	0.000	0.000
325	B	339	GLY	0	0.018	0.017	44.355	0.001	0.001	0.000	0.000	0.000	0.000
326	B	340	VAL	0	-0.007	0.016	39.094	0.002	0.002	0.000	0.000	0.000	0.000
327	B	341	TYR	0	-0.033	-0.015	37.795	-0.004	-0.004	0.000	0.000	0.000	0.000
328	B	342	TYR	0	0.051	0.035	30.780	0.002	0.002	0.000	0.000	0.000	0.000
329	B	343	CYS	0	-0.088	-0.035	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	344	ASP	-1	-0.889	-0.937	27.536	-0.051	-0.051	0.000	0.000	0.000	0.000
331	B	345	ASN	0	-0.010	-0.024	24.266	-0.008	-0.008	0.000	0.000	0.000	0.000
332	B	346	ARG	1	0.857	0.885	23.348	0.034	0.034	0.000	0.000	0.000	0.000
333	B	347	ASP	-1	-0.921	-0.946	21.452	-0.106	-0.106	0.000	0.000	0.000	0.000
334	B	348	LYS	1	0.840	0.912	19.439	0.126	0.126	0.000	0.000	0.000	0.000
335	B	349	PRO	0	0.023	0.021	18.612	0.010	0.010	0.000	0.000	0.000	0.000
336	B	350	ILE	0	-0.007	0.016	19.886	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	351	TYR	0	-0.007	-0.001	13.380	0.017	0.017	0.000	0.000	0.000	0.000
338	B	352	THR	0	0.058	0.044	18.719	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	353	LEU	0	-0.034	-0.030	17.132	0.009	0.009	0.000	0.000	0.000	0.000
340	B	354	GLN	0	-0.018	-0.007	12.259	-0.033	-0.033	0.000	0.000	0.000	0.000
341	B	355	TYR	0	-0.021	-0.003	16.248	-0.028	-0.028	0.000	0.000	0.000	0.000
342	B	356	GLY	0	-0.025	-0.003	19.657	0.000	0.000	0.000	0.000	0.000	0.000
343	B	357	ASN	0	-0.032	-0.046	21.786	0.003	0.003	0.000	0.000	0.000	0.000
344	B	358	VAL	0	0.036	0.007	23.544	-0.009	-0.009	0.000	0.000	0.000	0.000
345	B	359	GLY	0	0.017	0.029	26.336	0.007	0.007	0.000	0.000	0.000	0.000
346	B	360	PHE	0	0.004	-0.004	29.726	-0.007	-0.007	0.000	0.000	0.000	0.000
347	B	361	VAL	0	-0.035	-0.031	32.035	0.003	0.003	0.000	0.000	0.000	0.000
348	B	362	VAL	0	0.057	0.022	35.304	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	363	ASN	0	-0.030	-0.003	38.853	0.002	0.002	0.000	0.000	0.000	0.000
350	B	364	PRO	0	0.037	0.024	41.746	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	365	LYS	1	0.894	0.961	44.840	0.008	0.008	0.000	0.000	0.000	0.000
352	B	366	THR	0	0.000	-0.017	48.241	0.001	0.001	0.000	0.000	0.000	0.000
353	B	367	VAL	0	-0.028	-0.009	47.001	0.000	0.000	0.000	0.000	0.000	0.000
354	B	368	ASN	0	-0.028	-0.007	49.543	0.000	0.000	0.000	0.000	0.000	0.000
355	B	369	GLN	0	0.005	-0.015	50.491	0.002	0.002	0.000	0.000	0.000	0.000
356	B	370	ASN	0	-0.006	-0.009	49.142	0.001	0.001	0.000	0.000	0.000	0.000
357	B	371	ALA	0	-0.020	0.016	46.538	0.000	0.000	0.000	0.000	0.000	0.000
358	B	372	ARG	1	0.849	0.911	42.594	-0.012	-0.012	0.000	0.000	0.000	0.000
359	B	373	LEU	0	-0.005	-0.005	37.859	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	374	LEU	0	0.005	0.007	38.822	0.003	0.003	0.000	0.000	0.000	0.000
361	B	375	MET	0	-0.051	-0.018	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
362	B	376	GLY	0	0.052	0.018	33.539	0.003	0.003	0.000	0.000	0.000	0.000
363	B	377	TYR	0	-0.038	-0.029	27.931	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	378	GLU	-1	-0.652	-0.746	26.521	-0.016	-0.016	0.000	0.000	0.000	0.000
365	B	379	TYR	0	-0.107	-0.112	22.726	-0.005	-0.005	0.000	0.000	0.000	0.000
366	B	380	PHE	0	0.044	0.027	18.888	0.003	0.003	0.000	0.000	0.000	0.000
367	B	381	THR	0	-0.011	-0.017	18.577	0.011	0.011	0.000	0.000	0.000	0.000
368	B	382	SER	0	0.012	0.019	14.628	-0.023	-0.023	0.000	0.000	0.000	0.000
369	B	383	ARG	1	0.907	0.973	17.814	-0.114	-0.114	0.000	0.000	0.000	0.000
370	B	384	THR	0	-0.026	-0.009	16.709	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:LEU)