FMO DATABASE

FMODB ID: 7GY9K

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	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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5908080.207728
FMO2-HF: Nuclear repulsion	5765676.945834
FMO2-HF: Total energy	-142403.261894
FMO2-MP2: Total energy	-142823.598175

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.
-8.437	-3.524	4.198	-3.73	-5.382	-0.024

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 : 0.059 / q_NPA : 0.025

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	0.032	0.011	2.943	-4.324	-1.845	0.057	-1.102	-1.434	0.003
4	B	18	GLN	0	0.093	0.036	2.251	-5.508	-3.613	4.141	-2.447	-3.589	-0.027
5	B	19	GLN	0	0.034	0.029	3.989	0.536	1.075	0.000	-0.181	-0.359	0.000
6	B	20	ALA	0	-0.007	-0.003	5.696	0.264	0.264	0.000	0.000	0.000	0.000
7	B	21	MET	0	0.004	-0.001	7.641	0.030	0.030	0.000	0.000	0.000	0.000
8	B	22	ALA	0	0.009	0.009	7.833	0.103	0.103	0.000	0.000	0.000	0.000
9	B	23	ALA	0	-0.007	-0.006	9.552	0.086	0.086	0.000	0.000	0.000	0.000
10	B	24	ASN	0	-0.001	-0.011	11.776	0.092	0.092	0.000	0.000	0.000	0.000
11	B	25	LEU	0	0.004	0.004	12.819	0.033	0.033	0.000	0.000	0.000	0.000
12	B	26	GLN	0	0.020	0.007	13.750	0.054	0.054	0.000	0.000	0.000	0.000
13	B	27	ALA	0	0.019	0.007	15.589	0.024	0.024	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.768	0.843	17.307	0.158	0.158	0.000	0.000	0.000	0.000
15	B	29	GLN	0	-0.040	-0.024	17.229	0.005	0.005	0.000	0.000	0.000	0.000
16	B	30	ILE	0	0.037	0.015	18.952	0.013	0.013	0.000	0.000	0.000	0.000
17	B	31	VAL	0	0.001	-0.005	21.606	0.012	0.012	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.014	0.006	22.422	0.008	0.008	0.000	0.000	0.000	0.000
19	B	33	GLN	0	-0.041	-0.009	22.038	0.004	0.004	0.000	0.000	0.000	0.000
20	B	34	GLN	0	-0.093	-0.044	25.541	0.006	0.006	0.000	0.000	0.000	0.000
21	B	35	SER	0	-0.039	-0.012	27.197	0.007	0.007	0.000	0.000	0.000	0.000
22	B	36	TYR	0	-0.041	-0.039	29.156	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	37	PRO	0	-0.006	-0.021	30.595	0.004	0.004	0.000	0.000	0.000	0.000
24	B	38	VAL	0	-0.023	0.012	32.719	0.001	0.001	0.000	0.000	0.000	0.000
25	B	39	ILE	0	-0.008	-0.011	35.057	0.000	0.000	0.000	0.000	0.000	0.000
26	B	40	GLN	0	-0.014	0.000	37.619	0.002	0.002	0.000	0.000	0.000	0.000
27	B	41	GLN	0	-0.004	0.010	40.007	0.002	0.002	0.000	0.000	0.000	0.000
28	B	42	VAL	0	-0.053	-0.027	38.693	0.001	0.001	0.000	0.000	0.000	0.000
29	B	43	GLU	-1	-0.805	-0.884	42.021	0.010	0.010	0.000	0.000	0.000	0.000
30	B	44	THR	0	0.015	0.001	44.646	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	45	GLN	0	-0.064	-0.030	47.034	0.002	0.002	0.000	0.000	0.000	0.000
32	B	46	THR	0	0.058	0.027	49.982	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	47	PHE	0	-0.086	-0.042	48.798	0.001	0.001	0.000	0.000	0.000	0.000
34	B	48	ASP	-1	-0.665	-0.808	54.193	0.003	0.003	0.000	0.000	0.000	0.000
35	B	49	PRO	0	-0.050	-0.029	52.100	0.001	0.001	0.000	0.000	0.000	0.000
36	B	50	ALA	0	-0.028	-0.019	53.528	0.001	0.001	0.000	0.000	0.000	0.000
37	B	51	ASN	0	-0.093	-0.054	56.150	0.002	0.002	0.000	0.000	0.000	0.000
38	B	52	ARG	1	0.866	0.926	50.058	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	53	SER	0	0.041	0.033	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	54	VAL	0	-0.048	-0.018	44.158	0.000	0.000	0.000	0.000	0.000	0.000
41	B	55	PHE	0	-0.014	0.003	44.295	0.001	0.001	0.000	0.000	0.000	0.000
42	B	56	ASP	-1	-0.815	-0.921	39.901	0.022	0.022	0.000	0.000	0.000	0.000
43	B	57	VAL	0	0.021	0.034	39.804	0.001	0.001	0.000	0.000	0.000	0.000
44	B	58	THR	0	-0.021	-0.019	39.068	0.003	0.003	0.000	0.000	0.000	0.000
45	B	59	PRO	0	0.004	0.012	35.583	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	60	ALA	0	0.018	0.017	37.234	0.003	0.003	0.000	0.000	0.000	0.000
47	B	61	ASN	0	-0.030	-0.029	33.290	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	62	VAL	0	0.009	0.009	33.493	0.001	0.001	0.000	0.000	0.000	0.000
49	B	63	GLY	0	0.039	0.028	30.220	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	64	ILE	0	-0.035	-0.020	23.797	0.005	0.005	0.000	0.000	0.000	0.000
51	B	65	VAL	0	0.000	-0.006	27.680	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	66	LYS	1	0.850	0.897	27.628	0.042	0.042	0.000	0.000	0.000	0.000
53	B	67	GLY	0	0.049	0.023	28.871	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	68	PHE	0	-0.030	-0.019	31.563	0.001	0.001	0.000	0.000	0.000	0.000
55	B	69	LEU	0	-0.005	0.010	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	70	VAL	0	0.011	-0.005	38.025	0.002	0.002	0.000	0.000	0.000	0.000
57	B	71	LYS	1	0.936	0.985	40.599	0.011	0.011	0.000	0.000	0.000	0.000
58	B	72	VAL	0	-0.025	-0.030	43.770	0.002	0.002	0.000	0.000	0.000	0.000
59	B	73	THR	0	-0.024	-0.025	46.439	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	74	ALA	0	0.003	0.003	50.164	0.001	0.001	0.000	0.000	0.000	0.000
61	B	75	ALA	0	0.036	0.035	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	76	ILE	0	-0.043	-0.020	53.653	0.001	0.001	0.000	0.000	0.000	0.000
63	B	77	THR	0	0.049	-0.005	58.055	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	78	ASN	0	-0.054	-0.041	61.437	0.001	0.001	0.000	0.000	0.000	0.000
65	B	79	ASN	0	-0.058	-0.050	63.114	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	80	HIS	0	0.039	0.052	65.670	0.000	0.000	0.000	0.000	0.000	0.000
67	B	81	ALA	0	-0.014	-0.012	67.476	0.000	0.000	0.000	0.000	0.000	0.000
68	B	82	THR	0	-0.112	-0.095	69.824	0.000	0.000	0.000	0.000	0.000	0.000
69	B	83	GLU	-1	-0.907	-0.919	65.729	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	84	ALA	0	0.015	0.003	63.332	0.000	0.000	0.000	0.000	0.000	0.000
71	B	85	VAL	0	-0.038	-0.007	58.258	0.000	0.000	0.000	0.000	0.000	0.000
72	B	86	ALA	0	0.008	-0.006	57.109	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.011	0.015	51.461	0.001	0.001	0.000	0.000	0.000	0.000
74	B	88	THR	0	-0.026	-0.017	49.429	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	89	ASP	-1	-0.861	-0.934	46.761	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	90	PHE	0	-0.036	-0.031	42.983	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	91	GLY	0	0.066	0.047	46.187	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	92	PRO	0	0.085	0.023	47.286	0.001	0.001	0.000	0.000	0.000	0.000
79	B	93	ALA	0	-0.026	-0.008	42.494	0.001	0.001	0.000	0.000	0.000	0.000
80	B	94	ASN	0	-0.010	-0.013	43.309	0.001	0.001	0.000	0.000	0.000	0.000
81	B	95	LEU	0	0.028	0.019	45.631	0.002	0.002	0.000	0.000	0.000	0.000
82	B	96	VAL	0	-0.053	-0.012	41.052	0.002	0.002	0.000	0.000	0.000	0.000
83	B	97	GLN	0	-0.026	-0.012	43.088	0.000	0.000	0.000	0.000	0.000	0.000
84	B	98	ARG	1	0.805	0.862	37.493	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	99	VAL	0	0.008	0.012	35.325	0.000	0.000	0.000	0.000	0.000	0.000
86	B	100	ILE	0	-0.018	-0.015	33.800	0.001	0.001	0.000	0.000	0.000	0.000
87	B	101	TYR	0	-0.001	-0.015	28.990	0.000	0.000	0.000	0.000	0.000	0.000
88	B	102	TYR	0	-0.007	-0.004	30.906	0.002	0.002	0.000	0.000	0.000	0.000
89	B	103	ASP	-1	-0.728	-0.832	26.138	0.051	0.051	0.000	0.000	0.000	0.000
90	B	104	PRO	0	0.016	-0.012	28.241	0.001	0.001	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.886	-0.921	25.145	0.089	0.089	0.000	0.000	0.000	0.000
92	B	106	ASN	0	-0.065	-0.043	28.814	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	107	GLN	0	-0.033	-0.009	24.590	0.008	0.008	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.823	0.891	28.061	-0.041	-0.041	0.000	0.000	0.000	0.000
95	B	109	HIS	0	-0.044	-0.031	24.805	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	110	THR	0	0.008	-0.004	27.886	0.000	0.000	0.000	0.000	0.000	0.000
97	B	111	GLU	-1	-0.842	-0.905	30.249	0.031	0.031	0.000	0.000	0.000	0.000
98	B	112	THR	0	-0.034	-0.029	33.176	0.001	0.001	0.000	0.000	0.000	0.000
99	B	113	SER	0	0.052	0.034	35.143	0.000	0.000	0.000	0.000	0.000	0.000
100	B	114	GLY	0	0.028	0.018	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	115	TRP	0	0.027	0.004	37.862	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	116	HIS	0	-0.031	0.012	31.352	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.010	0.005	34.011	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	118	HIS	0	0.074	0.040	35.548	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	119	PHE	0	-0.006	-0.010	36.614	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	120	VAL	0	0.016	0.003	30.326	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	121	ASN	0	-0.047	-0.029	32.839	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	122	THR	0	0.004	0.010	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	123	ALA	0	-0.043	-0.032	31.975	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	124	LYS	1	0.740	0.864	26.910	0.051	0.051	0.000	0.000	0.000	0.000
111	B	125	GLN	0	-0.006	0.017	31.469	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	126	GLY	0	0.000	0.013	34.178	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	127	ALA	0	-0.016	-0.013	34.991	0.000	0.000	0.000	0.000	0.000	0.000
114	B	128	PRO	0	-0.016	-0.017	38.317	0.001	0.001	0.000	0.000	0.000	0.000
115	B	129	PHE	0	0.021	0.009	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	130	LEU	0	-0.036	-0.030	39.313	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	SER	0	-0.023	0.002	41.969	0.001	0.001	0.000	0.000	0.000	0.000
118	B	132	SER	0	-0.019	-0.024	44.283	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	133	MET	0	-0.026	-0.014	42.936	0.000	0.000	0.000	0.000	0.000	0.000
120	B	134	VAL	0	0.011	0.003	47.181	0.000	0.000	0.000	0.000	0.000	0.000
121	B	135	THR	0	-0.050	-0.032	48.799	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.907	-0.956	51.664	-0.030	-0.030	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.034	-0.021	52.482	0.000	0.000	0.000	0.000	0.000	0.000
124	B	138	PRO	0	0.006	0.004	54.560	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.044	-0.015	54.008	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	LYS	1	0.974	0.997	54.789	0.019	0.019	0.000	0.000	0.000	0.000
127	B	141	TYR	0	0.017	-0.001	50.557	0.000	0.000	0.000	0.000	0.000	0.000
128	B	142	GLY	0	0.046	0.017	51.326	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	ASP	-1	-0.812	-0.897	50.207	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	144	VAL	0	-0.059	-0.028	51.747	0.001	0.001	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.084	-0.046	49.148	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	ASN	0	-0.008	0.007	51.111	0.000	0.000	0.000	0.000	0.000	0.000
133	B	147	VAL	0	-0.016	-0.003	44.613	0.001	0.001	0.000	0.000	0.000	0.000
134	B	148	ILE	0	-0.048	-0.048	42.324	0.001	0.001	0.000	0.000	0.000	0.000
135	B	149	ASP	-1	-0.889	-0.934	46.967	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	150	ALA	0	0.028	-0.003	50.439	0.001	0.001	0.000	0.000	0.000	0.000
137	B	151	PRO	0	0.032	0.055	52.935	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	152	ALA	0	0.022	-0.003	55.161	0.001	0.001	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.070	-0.043	56.197	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	ILE	0	0.024	0.028	57.366	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	ALA	0	0.000	-0.011	61.083	0.000	0.000	0.000	0.000	0.000	0.000
142	B	156	ALA	0	0.052	0.024	64.780	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	GLY	0	-0.009	0.008	67.268	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	ALA	0	-0.070	-0.018	64.314	0.000	0.000	0.000	0.000	0.000	0.000
145	B	159	THR	0	0.008	-0.021	61.235	0.000	0.000	0.000	0.000	0.000	0.000
146	B	160	GLY	0	-0.037	-0.016	59.017	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	161	GLU	-1	-0.925	-0.958	55.693	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	162	LEU	0	-0.044	-0.027	50.768	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	163	THR	0	-0.041	-0.017	47.503	0.002	0.002	0.000	0.000	0.000	0.000
150	B	164	MET	0	-0.007	0.015	42.546	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	165	TYR	0	0.001	-0.012	41.148	0.001	0.001	0.000	0.000	0.000	0.000
152	B	166	TYR	0	-0.004	-0.020	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	167	TRP	0	-0.023	-0.001	30.332	0.002	0.002	0.000	0.000	0.000	0.000
154	B	168	VAL	0	0.027	0.013	32.517	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	169	PRO	0	-0.049	-0.012	28.236	0.000	0.000	0.000	0.000	0.000	0.000
156	B	170	LEU	0	0.007	0.001	26.883	0.006	0.006	0.000	0.000	0.000	0.000
157	B	171	ALA	0	-0.007	-0.004	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	172	TYR	0	0.015	0.020	22.610	0.004	0.004	0.000	0.000	0.000	0.000
159	B	173	SER	0	-0.019	-0.016	24.572	0.000	0.000	0.000	0.000	0.000	0.000
160	B	174	GLU	-1	-0.782	-0.881	26.102	-0.048	-0.048	0.000	0.000	0.000	0.000
161	B	175	THR	0	-0.017	-0.008	23.532	0.001	0.001	0.000	0.000	0.000	0.000
162	B	176	ASP	-1	-0.843	-0.888	19.772	-0.145	-0.145	0.000	0.000	0.000	0.000
163	B	177	LEU	0	0.042	0.017	21.279	0.013	0.013	0.000	0.000	0.000	0.000
164	B	178	THR	0	-0.095	-0.069	17.777	0.011	0.011	0.000	0.000	0.000	0.000
165	B	179	GLY	0	0.005	-0.002	20.064	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	180	ALA	0	-0.032	-0.010	22.339	0.008	0.008	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.027	0.002	23.529	0.010	0.010	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.018	0.000	24.180	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	183	ALA	0	0.005	0.016	26.470	0.009	0.009	0.000	0.000	0.000	0.000
170	B	184	ASN	0	-0.026	-0.022	29.394	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	185	VAL	0	0.039	0.028	29.196	0.003	0.003	0.000	0.000	0.000	0.000
172	B	186	PRO	0	0.014	-0.004	31.912	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	187	GLN	0	-0.028	-0.021	35.133	0.002	0.002	0.000	0.000	0.000	0.000
174	B	188	SER	0	-0.010	0.006	32.733	0.004	0.004	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.871	0.940	33.236	-0.018	-0.018	0.000	0.000	0.000	0.000
176	B	190	GLN	0	0.017	0.021	31.159	0.000	0.000	0.000	0.000	0.000	0.000
177	B	191	ARG	1	0.824	0.912	33.762	-0.033	-0.033	0.000	0.000	0.000	0.000
178	B	192	LEU	0	-0.001	-0.004	34.830	0.001	0.001	0.000	0.000	0.000	0.000
179	B	193	LYS	1	0.830	0.922	36.837	-0.021	-0.021	0.000	0.000	0.000	0.000
180	B	194	LEU	0	-0.006	-0.006	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	195	GLU	-1	-0.804	-0.879	41.285	0.017	0.017	0.000	0.000	0.000	0.000
182	B	196	PHE	0	0.049	0.012	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	197	ALA	0	0.001	0.004	46.376	0.001	0.001	0.000	0.000	0.000	0.000
184	B	198	ASN	0	0.039	0.006	48.889	0.000	0.000	0.000	0.000	0.000	0.000
185	B	199	ASN	0	0.120	0.035	52.452	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	200	ASN	0	-0.061	-0.016	53.267	0.000	0.000	0.000	0.000	0.000	0.000
187	B	201	THR	0	-0.063	-0.045	48.940	0.000	0.000	0.000	0.000	0.000	0.000
188	B	202	ALA	0	0.013	0.011	51.307	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	203	PHE	0	0.038	0.028	52.283	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	204	ALA	0	0.021	0.021	53.409	0.001	0.001	0.000	0.000	0.000	0.000
191	B	205	ALA	0	0.092	0.031	55.450	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	206	VAL	0	0.017	0.002	57.583	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	207	GLY	0	-0.023	-0.006	57.470	0.001	0.001	0.000	0.000	0.000	0.000
194	B	208	ALA	0	-0.028	-0.001	54.985	0.001	0.001	0.000	0.000	0.000	0.000
195	B	209	ASN	0	-0.004	-0.040	48.035	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	210	PRO	0	0.034	0.019	49.619	0.001	0.001	0.000	0.000	0.000	0.000
197	B	211	LEU	0	-0.068	-0.009	42.981	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	212	GLU	-1	-0.817	-0.924	43.744	0.000	0.000	0.000	0.000	0.000	0.000
199	B	213	ALA	0	0.019	0.034	46.878	0.000	0.000	0.000	0.000	0.000	0.000
200	B	214	ILE	0	-0.064	0.000	49.062	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	215	TYR	0	0.036	-0.020	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	216	GLN	0	-0.052	-0.041	54.287	0.000	0.000	0.000	0.000	0.000	0.000
203	B	217	GLY	0	-0.010	-0.007	56.245	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	218	ALA	0	-0.011	-0.017	60.010	0.001	0.001	0.000	0.000	0.000	0.000
205	B	219	GLY	0	0.025	0.018	63.058	0.001	0.001	0.000	0.000	0.000	0.000
206	B	220	ALA	0	-0.012	-0.012	58.507	0.000	0.000	0.000	0.000	0.000	0.000
207	B	221	ALA	0	-0.072	-0.035	60.202	0.000	0.000	0.000	0.000	0.000	0.000
208	B	222	ASP	-1	-0.840	-0.915	62.339	0.000	0.000	0.000	0.000	0.000	0.000
209	B	223	CYS	0	-0.104	-0.030	59.018	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	224	GLU	-1	-0.910	-0.946	58.322	0.002	0.002	0.000	0.000	0.000	0.000
211	B	225	PHE	0	-0.057	-0.046	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	226	GLU	-1	-0.838	-0.870	57.287	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	227	GLU	-1	-0.935	-0.958	54.472	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	228	ILE	0	-0.033	-0.016	49.275	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	229	SER	0	0.030	-0.005	50.698	0.001	0.001	0.000	0.000	0.000	0.000
216	B	230	TYR	0	-0.071	-0.057	44.777	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	231	THR	0	-0.020	-0.022	44.471	0.001	0.001	0.000	0.000	0.000	0.000
218	B	232	VAL	0	-0.036	-0.007	39.220	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	233	TYR	0	0.043	0.010	39.648	0.001	0.001	0.000	0.000	0.000	0.000
220	B	234	GLN	0	0.025	0.010	33.795	0.000	0.000	0.000	0.000	0.000	0.000
221	B	235	SER	0	0.007	-0.002	33.167	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	236	TYR	0	-0.038	-0.045	30.862	0.002	0.002	0.000	0.000	0.000	0.000
223	B	237	LEU	0	-0.022	0.006	26.200	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	238	ASP	-1	-0.740	-0.855	30.297	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	239	GLN	0	-0.048	-0.044	31.423	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	240	LEU	0	-0.006	0.006	26.560	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	241	PRO	0	0.041	0.028	24.194	0.005	0.005	0.000	0.000	0.000	0.000
228	B	242	VAL	0	-0.011	-0.015	25.060	0.005	0.005	0.000	0.000	0.000	0.000
229	B	243	GLY	0	0.024	0.013	22.508	-0.009	-0.009	0.000	0.000	0.000	0.000
230	B	244	GLN	0	-0.037	-0.038	18.734	0.004	0.004	0.000	0.000	0.000	0.000
231	B	245	ASN	0	-0.045	-0.018	18.638	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	246	GLY	0	0.044	0.034	21.807	0.013	0.013	0.000	0.000	0.000	0.000
233	B	247	TYR	0	0.005	-0.001	23.309	-0.007	-0.007	0.000	0.000	0.000	0.000
234	B	248	ILE	0	-0.059	-0.001	19.556	0.007	0.007	0.000	0.000	0.000	0.000
235	B	249	LEU	0	0.044	0.002	19.285	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	250	PRO	0	-0.018	0.005	16.902	0.004	0.004	0.000	0.000	0.000	0.000
237	B	251	LEU	0	0.035	0.002	15.055	0.013	0.013	0.000	0.000	0.000	0.000
238	B	252	ILE	0	0.000	0.019	10.297	0.020	0.020	0.000	0.000	0.000	0.000
239	B	253	ASP	-1	-0.762	-0.832	14.634	-0.110	-0.110	0.000	0.000	0.000	0.000
240	B	254	LEU	0	0.028	0.016	17.811	0.009	0.009	0.000	0.000	0.000	0.000
241	B	255	SER	0	-0.054	-0.032	16.018	0.020	0.020	0.000	0.000	0.000	0.000
242	B	256	THR	0	-0.075	-0.052	16.185	0.015	0.015	0.000	0.000	0.000	0.000
243	B	257	LEU	0	-0.025	0.007	18.301	0.000	0.000	0.000	0.000	0.000	0.000
244	B	258	TYR	0	-0.043	-0.056	21.385	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	259	ASN	0	0.006	0.009	23.753	0.000	0.000	0.000	0.000	0.000	0.000
246	B	260	LEU	0	0.014	0.004	26.499	-0.006	-0.006	0.000	0.000	0.000	0.000
247	B	261	GLU	-1	-0.759	-0.850	28.267	0.033	0.033	0.000	0.000	0.000	0.000
248	B	262	ASN	0	-0.018	-0.002	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	263	SER	0	-0.029	-0.005	33.898	0.004	0.004	0.000	0.000	0.000	0.000
250	B	264	ALA	0	0.007	-0.006	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	265	GLN	0	-0.024	-0.006	34.697	0.003	0.003	0.000	0.000	0.000	0.000
252	B	266	ALA	0	0.047	0.012	38.910	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	267	GLY	0	0.033	0.012	41.262	0.002	0.002	0.000	0.000	0.000	0.000
254	B	268	LEU	0	-0.027	-0.002	41.180	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	269	THR	0	0.009	-0.010	43.833	0.001	0.001	0.000	0.000	0.000	0.000
256	B	270	PRO	0	-0.002	0.000	45.630	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	271	ASN	0	-0.009	-0.013	45.987	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	272	VAL	0	0.001	0.026	42.213	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	273	ASP	-1	-0.766	-0.833	38.024	-0.016	-0.016	0.000	0.000	0.000	0.000
260	B	274	PHE	0	0.018	0.025	38.052	0.002	0.002	0.000	0.000	0.000	0.000
261	B	275	VAL	0	-0.035	-0.032	32.626	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	276	VAL	0	0.012	0.013	31.950	0.004	0.004	0.000	0.000	0.000	0.000
263	B	277	GLN	0	0.007	0.001	28.476	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	278	TYR	0	0.004	-0.008	24.579	0.000	0.000	0.000	0.000	0.000	0.000
265	B	279	ALA	0	0.032	0.019	24.721	0.002	0.002	0.000	0.000	0.000	0.000
266	B	280	ASN	0	0.066	0.032	19.898	-0.014	-0.014	0.000	0.000	0.000	0.000
267	B	281	LEU	0	-0.014	-0.008	16.722	0.009	0.009	0.000	0.000	0.000	0.000
268	B	282	TYR	0	-0.019	-0.007	17.852	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	283	ARG	1	0.906	0.961	14.915	0.010	0.010	0.000	0.000	0.000	0.000
270	B	284	TYR	0	0.005	-0.023	19.575	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	285	LEU	0	0.000	0.008	20.817	-0.011	-0.011	0.000	0.000	0.000	0.000
272	B	286	SER	0	-0.045	-0.051	23.665	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	287	THR	0	-0.035	-0.022	27.333	0.007	0.007	0.000	0.000	0.000	0.000
274	B	288	ILE	0	0.003	0.020	30.122	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	289	ALA	0	0.017	0.004	33.914	0.004	0.004	0.000	0.000	0.000	0.000
276	B	290	VAL	0	0.035	0.019	36.462	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	291	PHE	0	-0.047	-0.036	40.018	0.003	0.003	0.000	0.000	0.000	0.000
278	B	292	ASP	-1	-0.719	-0.815	42.573	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	293	ASN	0	0.001	-0.017	45.199	0.003	0.003	0.000	0.000	0.000	0.000
280	B	294	GLY	0	0.020	0.003	47.651	0.000	0.000	0.000	0.000	0.000	0.000
281	B	295	GLY	0	-0.008	-0.002	49.074	0.000	0.000	0.000	0.000	0.000	0.000
282	B	296	SER	0	-0.045	-0.015	50.447	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	297	PHE	0	0.028	0.020	44.545	0.000	0.000	0.000	0.000	0.000	0.000
284	B	298	ASN	0	-0.021	-0.027	47.366	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	299	ALA	0	0.031	0.005	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	300	GLY	0	0.017	0.001	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	301	THR	0	-0.026	-0.024	45.811	0.000	0.000	0.000	0.000	0.000	0.000
288	B	302	ASP	-1	-0.777	-0.863	46.635	-0.012	-0.012	0.000	0.000	0.000	0.000
289	B	303	ILE	0	-0.027	0.001	41.404	0.001	0.001	0.000	0.000	0.000	0.000
290	B	304	ASN	0	-0.058	-0.022	44.058	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	305	TYR	0	-0.060	-0.078	37.941	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	306	LEU	0	0.022	0.028	36.329	0.003	0.003	0.000	0.000	0.000	0.000
293	B	307	SER	0	-0.034	-0.057	33.505	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	308	GLN	0	0.030	0.030	27.139	0.006	0.006	0.000	0.000	0.000	0.000
295	B	309	ARG	1	0.745	0.833	29.320	0.015	0.015	0.000	0.000	0.000	0.000
296	B	310	THR	0	0.045	0.017	24.298	0.003	0.003	0.000	0.000	0.000	0.000
297	B	311	ALA	0	-0.002	-0.005	26.555	0.002	0.002	0.000	0.000	0.000	0.000
298	B	312	ASN	0	-0.031	-0.026	25.561	0.003	0.003	0.000	0.000	0.000	0.000
299	B	313	PHE	0	0.025	0.009	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	314	SER	0	0.005	0.007	28.221	0.000	0.000	0.000	0.000	0.000	0.000
301	B	315	ASP	-1	-0.779	-0.835	30.580	-0.032	-0.032	0.000	0.000	0.000	0.000
302	B	316	THR	0	-0.003	0.004	26.559	0.001	0.001	0.000	0.000	0.000	0.000
303	B	317	ARG	1	0.909	0.958	29.622	0.049	0.049	0.000	0.000	0.000	0.000
304	B	318	LYS	1	0.851	0.940	32.126	0.028	0.028	0.000	0.000	0.000	0.000
305	B	319	LEU	0	-0.001	0.003	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	320	ASP	-1	-0.770	-0.852	38.113	-0.030	-0.030	0.000	0.000	0.000	0.000
307	B	321	PRO	0	0.029	0.001	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	322	LYS	1	0.963	0.992	41.674	0.024	0.024	0.000	0.000	0.000	0.000
309	B	323	THR	0	-0.014	-0.038	38.323	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	324	TRP	0	-0.013	-0.015	32.674	-0.005	-0.005	0.000	0.000	0.000	0.000
311	B	325	ALA	0	0.004	0.003	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	326	ALA	0	-0.004	-0.004	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	327	GLN	0	-0.025	-0.022	33.417	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	328	THR	0	-0.008	0.008	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	329	ARG	1	0.833	0.884	36.600	0.032	0.032	0.000	0.000	0.000	0.000
316	B	330	ARG	1	0.847	0.920	34.633	0.066	0.066	0.000	0.000	0.000	0.000
317	B	331	ARG	1	0.756	0.853	26.706	0.082	0.082	0.000	0.000	0.000	0.000
318	B	332	ILE	0	0.000	0.013	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	333	ALA	0	0.026	0.015	36.929	0.003	0.003	0.000	0.000	0.000	0.000
320	B	334	THR	0	-0.017	-0.005	40.041	0.002	0.002	0.000	0.000	0.000	0.000
321	B	335	ASP	-1	-0.812	-0.873	40.319	-0.034	-0.034	0.000	0.000	0.000	0.000
322	B	336	PHE	0	0.013	0.000	35.830	0.000	0.000	0.000	0.000	0.000	0.000
323	B	337	PRO	0	0.026	0.013	41.557	0.000	0.000	0.000	0.000	0.000	0.000
324	B	338	LYS	1	0.834	0.908	43.587	0.013	0.013	0.000	0.000	0.000	0.000
325	B	339	GLY	0	0.011	0.005	44.007	0.001	0.001	0.000	0.000	0.000	0.000
326	B	340	VAL	0	-0.021	0.009	38.722	0.001	0.001	0.000	0.000	0.000	0.000
327	B	341	TYR	0	-0.005	0.001	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	342	TYR	0	0.005	-0.019	30.245	0.002	0.002	0.000	0.000	0.000	0.000
329	B	343	CYS	0	-0.089	-0.055	29.722	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	344	ASP	-1	-0.739	-0.831	27.335	-0.076	-0.076	0.000	0.000	0.000	0.000
331	B	345	ASN	0	0.020	0.000	23.990	-0.005	-0.005	0.000	0.000	0.000	0.000
332	B	346	ARG	1	0.829	0.881	22.926	0.055	0.055	0.000	0.000	0.000	0.000
333	B	347	ASP	-1	-0.878	-0.922	21.407	-0.135	-0.135	0.000	0.000	0.000	0.000
334	B	348	LYS	1	0.823	0.900	18.927	0.167	0.167	0.000	0.000	0.000	0.000
335	B	349	PRO	0	0.043	0.037	18.304	0.012	0.012	0.000	0.000	0.000	0.000
336	B	350	ILE	0	-0.022	0.008	19.503	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	351	TYR	0	0.014	0.001	12.698	0.016	0.016	0.000	0.000	0.000	0.000
338	B	352	THR	0	-0.007	-0.001	18.490	-0.003	-0.003	0.000	0.000	0.000	0.000
339	B	353	LEU	0	-0.038	-0.030	17.560	0.012	0.012	0.000	0.000	0.000	0.000
340	B	354	GLN	0	-0.084	-0.035	11.840	-0.035	-0.035	0.000	0.000	0.000	0.000
341	B	355	TYR	0	-0.005	0.007	16.331	-0.031	-0.031	0.000	0.000	0.000	0.000
342	B	356	GLY	0	0.038	0.027	19.703	0.005	0.005	0.000	0.000	0.000	0.000
343	B	357	ASN	0	0.008	-0.015	21.655	0.005	0.005	0.000	0.000	0.000	0.000
344	B	358	VAL	0	0.005	-0.007	23.443	-0.008	-0.008	0.000	0.000	0.000	0.000
345	B	359	GLY	0	0.024	0.025	26.097	0.007	0.007	0.000	0.000	0.000	0.000
346	B	360	PHE	0	0.030	0.012	29.380	-0.007	-0.007	0.000	0.000	0.000	0.000
347	B	361	VAL	0	-0.044	-0.023	31.578	0.005	0.005	0.000	0.000	0.000	0.000
348	B	362	VAL	0	0.052	0.015	35.043	-0.003	-0.003	0.000	0.000	0.000	0.000
349	B	363	ASN	0	-0.019	-0.005	38.631	0.003	0.003	0.000	0.000	0.000	0.000
350	B	364	PRO	0	0.024	0.019	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	365	LYS	1	0.828	0.903	44.562	0.017	0.017	0.000	0.000	0.000	0.000
352	B	366	THR	0	0.006	-0.012	47.985	0.001	0.001	0.000	0.000	0.000	0.000
353	B	367	VAL	0	-0.012	-0.001	46.508	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	368	ASN	0	-0.018	-0.003	49.102	0.001	0.001	0.000	0.000	0.000	0.000
355	B	369	GLN	0	0.017	-0.008	50.173	0.001	0.001	0.000	0.000	0.000	0.000
356	B	370	ASN	0	-0.025	-0.023	48.953	0.000	0.000	0.000	0.000	0.000	0.000
357	B	371	ALA	0	-0.041	0.009	46.607	0.000	0.000	0.000	0.000	0.000	0.000
358	B	372	ARG	1	0.839	0.905	42.409	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	373	LEU	0	-0.022	-0.007	37.663	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	374	LEU	0	-0.007	-0.006	38.463	0.003	0.003	0.000	0.000	0.000	0.000
361	B	375	MET	0	-0.030	0.000	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
362	B	376	GLY	0	0.068	0.016	33.230	0.004	0.004	0.000	0.000	0.000	0.000
363	B	377	TYR	0	-0.045	-0.027	27.614	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	378	GLU	-1	-0.664	-0.764	25.865	-0.047	-0.047	0.000	0.000	0.000	0.000
365	B	379	TYR	0	-0.124	-0.094	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
366	B	380	PHE	0	0.048	0.031	18.415	0.001	0.001	0.000	0.000	0.000	0.000
367	B	381	THR	0	0.016	0.001	18.577	0.007	0.007	0.000	0.000	0.000	0.000
368	B	382	SER	0	0.007	-0.003	14.689	-0.025	-0.025	0.000	0.000	0.000	0.000
369	B	383	ARG	1	0.815	0.899	17.910	-0.062	-0.062	0.000	0.000	0.000	0.000
370	B	384	THR	0	-0.049	-0.021	16.598	0.019	0.019	0.000	0.000	0.000	0.000

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