FMO DATABASE

FMODB ID: R8RV8

Calculation Name: 4HH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

Base Structure: X-ray

Registration Date: 2023-09-24

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4374011.84283
FMO2-HF: Nuclear repulsion	4230003.995919
FMO2-HF: Total energy	-144007.846912
FMO2-MP2: Total energy	-144429.116195

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(A:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
1.077	2.554	-0.017	-0.552	-0.908	0.002

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.031

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	A	8	PRO	0	0.011	0.000	3.801	0.634	2.111	-0.017	-0.552	-0.908	0.002
4	A	9	SER	0	-0.004	0.004	5.973	0.649	0.649	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.006	-0.009	8.662	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.023	0.013	11.799	0.108	0.108	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.045	-0.001	15.509	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.852	-0.911	17.244	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.004	0.005	12.925	0.000	0.000	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.039	-0.028	12.716	0.007	0.007	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.955	0.989	15.152	0.068	0.068	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.876	-0.944	18.338	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.057	-0.008	11.743	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	ILE	0	-0.038	-0.022	15.183	0.046	0.046	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.013	-0.008	16.795	0.017	0.017	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.071	-0.062	17.870	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.056	-0.011	15.063	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.069	-0.023	17.063	0.022	0.022	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.770	-0.873	20.009	0.032	0.032	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.007	-0.014	23.592	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.009	-0.008	21.345	0.016	0.016	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.008	23.434	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.020	0.025	21.691	0.021	0.021	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.021	0.001	24.732	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.014	-0.015	26.424	0.013	0.013	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.056	0.002	28.106	0.009	0.009	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.947	-0.975	29.165	0.066	0.066	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.012	0.016	31.284	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.040	-0.014	32.085	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.021	0.023	29.505	0.008	0.008	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.817	0.892	24.949	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.904	-0.953	24.228	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.026	-0.014	27.054	0.013	0.013	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.072	-0.036	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.012	-0.002	24.851	0.009	0.009	0.000	0.000	0.000	0.000
36	A	41	ASN	0	0.049	0.014	21.404	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.042	-0.028	23.342	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	HIS	0	-0.038	-0.015	22.098	0.003	0.003	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.037	-0.015	25.204	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.011	-0.008	27.089	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.033	0.014	30.319	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.053	0.016	27.759	0.004	0.004	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.003	0.017	32.923	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.024	-0.026	33.839	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.039	0.014	30.496	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.019	0.012	32.703	0.004	0.004	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.920	-0.962	33.699	0.008	0.008	0.000	0.000	0.000	0.000
48	A	53	TRP	0	-0.005	-0.022	30.712	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.885	-0.927	29.786	0.011	0.011	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.027	-0.013	33.054	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.911	0.963	34.878	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.001	-0.006	34.515	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.022	0.004	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.994	-1.020	33.664	0.041	0.041	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.840	-0.920	36.553	0.028	0.028	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.027	0.003	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.059	-0.022	31.829	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.121	0.072	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.050	0.007	37.691	0.004	0.004	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.939	-0.970	37.018	0.065	0.065	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.029	0.005	33.759	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.036	0.039	33.758	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.007	-0.010	34.790	0.005	0.005	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.942	0.968	32.362	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.051	0.025	27.261	0.008	0.008	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.966	1.001	30.206	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.009	0.001	31.939	0.005	0.005	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.855	0.933	27.654	-0.109	-0.109	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.008	-0.035	26.525	0.011	0.011	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.926	-0.957	26.936	0.113	0.113	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.022	-0.006	27.877	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.056	-0.010	21.792	0.012	0.012	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.810	-0.897	22.181	0.159	0.159	0.000	0.000	0.000	0.000
74	A	79	PRO	0	-0.015	-0.009	19.231	0.028	0.028	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.024	-0.004	15.524	0.008	0.008	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.919	0.951	16.203	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	82	GLY	0	-0.002	0.011	17.283	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.032	-0.009	17.223	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.011	0.010	19.559	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.001	0.009	22.700	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.070	-0.053	24.006	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.956	-0.968	27.394	0.089	0.089	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.081	-0.032	28.985	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	ASN	0	0.007	-0.011	31.591	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	HIS	0	-0.010	0.024	30.425	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.039	0.022	34.620	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.835	-0.914	36.342	0.020	0.020	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.024	0.012	36.642	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.829	0.934	39.852	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.032	-0.048	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.073	-0.007	39.926	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.898	-0.950	38.013	0.040	0.040	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.047	-0.042	30.756	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.018	0.038	32.302	0.003	0.003	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.015	0.010	26.490	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.936	0.962	21.420	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.020	-0.054	23.885	0.009	0.009	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.061	-0.034	18.159	0.010	0.010	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.025	-0.013	20.921	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	HIS	0	0.040	0.011	16.071	0.069	0.069	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.864	0.924	19.766	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.020	-0.018	17.450	0.045	0.045	0.000	0.000	0.000	0.000
103	A	108	PRO	0	0.005	-0.021	16.607	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.045	-0.004	19.913	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.755	-0.882	21.770	0.094	0.094	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.847	0.922	23.435	-0.147	-0.147	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.030	0.008	23.228	0.000	0.000	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.030	0.001	22.870	0.025	0.025	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.008	0.016	17.583	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.079	-0.034	21.303	0.020	0.020	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.023	0.002	16.595	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.040	0.025	20.880	0.012	0.012	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.927	0.973	18.913	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.757	-0.878	24.294	0.036	0.036	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.031	-0.016	27.643	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.816	0.892	30.294	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.039	0.026	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.009	-0.004	28.534	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.010	0.006	33.078	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.956	-0.971	35.879	0.020	0.020	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.008	0.003	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.046	-0.018	36.942	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.060	0.018	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.009	-0.015	40.120	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.003	0.007	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.006	0.011	42.115	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.006	-0.007	44.568	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.014	-0.005	44.612	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.004	-0.004	43.562	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.001	0.004	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.047	-0.028	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	137	MET	0	0.037	0.011	47.342	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.920	-0.950	50.222	0.030	0.030	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.923	0.971	52.913	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.946	-0.973	53.614	0.019	0.019	0.000	0.000	0.000	0.000
136	A	141	TYR	0	0.003	-0.004	53.940	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.941	-0.971	55.865	0.022	0.022	0.000	0.000	0.000	0.000
138	A	143	THR	0	-0.001	-0.005	58.734	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.028	-0.006	56.832	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.916	0.957	58.681	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.928	-0.953	61.451	0.016	0.016	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.020	-0.025	63.908	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.881	-0.937	61.745	0.018	0.018	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.019	-0.016	65.002	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.942	0.967	67.090	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	151	TYR	0	-0.071	-0.067	67.561	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.877	0.937	64.147	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.002	0.008	70.308	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.015	-0.008	72.876	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.059	-0.022	72.071	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.979	-0.999	74.090	0.014	0.014	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.010	-0.001	75.885	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.062	-0.013	78.317	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.984	0.966	80.283	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.873	-0.909	81.774	0.009	0.009	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.005	0.003	81.149	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.019	-0.015	77.355	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.004	-0.006	75.434	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.019	-0.007	69.792	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.015	0.011	71.803	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.039	0.030	66.265	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.011	-0.001	69.076	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.058	-0.018	64.017	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	THR	0	0.016	0.002	64.906	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.018	0.015	67.850	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.873	0.934	67.564	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.032	-0.018	70.314	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.015	-0.027	66.523	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.772	-0.869	68.596	0.015	0.015	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.050	0.005	71.206	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASN	0	0.093	0.056	74.308	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.050	0.004	76.892	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.063	0.047	79.327	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.032	0.015	78.985	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.011	-0.006	79.657	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.021	0.015	80.230	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.038	-0.015	83.780	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.036	-0.030	79.692	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.031	-0.004	82.751	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.041	-0.032	79.539	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.060	0.029	75.522	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.920	0.950	69.377	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	188	GLN	0	-0.003	-0.015	68.383	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.896	-0.933	71.492	0.014	0.014	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.068	-0.036	73.957	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	LEU	0	0.003	0.009	67.777	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.011	0.014	68.969	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.012	-0.012	69.621	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.019	-0.009	72.936	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.085	0.038	73.839	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.018	-0.020	76.253	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	GLN	0	-0.076	-0.035	75.430	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.776	-0.853	77.605	0.011	0.011	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.017	-0.001	79.719	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.901	-0.948	82.542	0.008	0.008	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.097	0.051	85.010	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.888	0.951	87.625	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.794	0.866	85.091	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.994	0.983	80.533	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.075	0.048	80.536	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.886	-0.949	81.268	0.006	0.006	0.000	0.000	0.000	0.000
202	A	207	PHE	0	0.075	0.040	78.194	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	MET	0	0.005	-0.011	74.474	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.815	-0.876	78.739	0.006	0.006	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.028	0.011	80.596	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	MET	0	-0.007	-0.007	73.517	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	THR	0	-0.064	-0.031	76.509	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.014	-0.014	77.448	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.016	0.000	76.524	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	ALA	0	-0.025	-0.013	73.028	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.055	-0.025	73.424	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.024	0.001	75.786	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.824	-0.878	73.108	0.007	0.007	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.022	-0.029	76.504	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.028	0.000	79.963	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.004	0.006	82.755	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.007	-0.007	85.578	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.005	0.007	84.774	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.924	-0.949	87.123	0.006	0.006	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.082	-0.034	84.383	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.059	-0.036	87.029	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.000	0.010	84.559	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	ARG	1	0.842	0.908	78.858	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.814	0.902	75.890	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.023	0.007	83.969	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.027	-0.009	86.732	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.929	0.983	88.355	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.962	0.976	88.990	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.022	0.004	85.031	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.026	0.011	88.025	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	VAL	0	0.000	0.003	81.657	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.051	0.023	83.302	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	PRO	0	-0.041	-0.007	79.634	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.899	0.950	76.876	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.019	-0.006	72.188	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	PHE	0	0.011	0.015	69.344	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.761	0.838	66.984	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.035	0.024	65.518	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.043	0.017	60.383	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.009	0.007	61.333	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.936	-0.962	62.243	0.012	0.012	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.929	0.951	64.456	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.012	-0.008	66.496	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.007	-0.004	70.090	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.009	0.005	73.721	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.074	-0.036	75.729	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	GLN	0	-0.009	-0.016	78.994	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ILE	0	-0.043	-0.032	80.845	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.837	-0.904	84.408	0.008	0.008	0.000	0.000	0.000	0.000
250	A	255	PRO	0	-0.061	-0.031	88.159	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.013	-0.031	90.457	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.932	-0.946	93.037	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.028	-0.043	94.184	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.014	-0.009	96.243	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.006	0.005	93.186	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	PRO	0	0.036	0.006	93.007	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.044	-0.022	87.425	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.003	0.012	88.995	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.851	-0.928	85.697	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.899	-0.963	83.224	0.013	0.013	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.016	-0.008	86.794	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	SER	0	0.008	-0.001	88.368	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.908	-0.941	89.943	0.010	0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.018	-0.027	86.960	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.028	-0.006	91.298	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.011	0.010	93.747	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.800	0.872	91.597	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.010	0.004	94.391	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	TYR	0	-0.053	-0.030	96.240	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.066	-0.061	99.206	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.806	-0.862	96.516	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.045	-0.001	98.223	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.016	-0.012	98.581	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.840	-0.911	99.626	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.039	0.012	102.122	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ILE	0	-0.044	-0.041	100.387	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.019	-0.002	104.077	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.019	-0.013	100.690	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	SER	0	0.029	0.008	106.653	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.823	-0.901	108.562	0.007	0.007	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.000	-0.010	110.511	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.896	-0.947	111.599	0.007	0.007	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.052	-0.037	112.785	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.079	-0.020	113.809	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	ILE	0	0.044	0.011	110.737	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.952	0.976	104.090	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.074	-0.058	107.098	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.046	0.038	107.215	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.059	0.046	102.489	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.853	-0.956	104.074	0.009	0.009	0.000	0.000	0.000	0.000
291	A	296	ALA	0	-0.001	0.037	103.707	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	PHE	0	0.055	0.005	105.805	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.051	-0.022	108.450	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ASN	0	-0.009	-0.010	108.533	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.055	-0.011	106.120	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.048	-0.011	110.969	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.885	-0.932	113.935	0.008	0.008	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.038	-0.033	113.930	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	SER	0	-0.025	-0.012	114.459	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	SER	0	0.018	0.002	113.458	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.065	0.023	108.079	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	ALA	0	-0.058	-0.046	111.930	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.033	-0.010	114.554	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ILE	0	0.046	0.019	111.910	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	ARG	1	0.914	0.968	108.969	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	GLY	0	-0.037	-0.010	114.369	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.942	0.987	116.478	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	313	SER	0	0.029	0.009	116.376	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	ILE	0	0.068	0.021	111.400	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.041	-0.029	115.306	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.947	-0.960	118.393	0.007	0.007	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.011	0.003	114.913	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.038	-0.011	112.477	0.000	0.000	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.048	0.022	116.496	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.828	0.930	114.359	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	GLY	0	0.035	0.017	119.182	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	SER	0	-0.009	-0.018	118.377	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.020	0.007	117.643	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.722	-0.818	114.728	0.008	0.008	0.000	0.000	0.000	0.000
320	A	325	LEU	0	-0.008	0.020	113.870	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.878	0.928	113.753	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	327	VAL	0	0.029	0.028	111.816	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LEU	0	0.009	0.021	108.636	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.013	0.004	109.079	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.889	-0.954	109.601	0.007	0.007	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.080	-0.057	107.886	0.000	0.000	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.038	-0.015	104.628	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	ARG	1	0.945	0.984	104.849	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.879	0.962	106.208	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	335	THR	0	-0.011	-0.008	100.829	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.014	0.021	100.875	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	GLN	0	-0.037	-0.034	95.635	0.000	0.000	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.002	0.006	101.401	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	ARG	1	0.929	0.953	98.114	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.003	-0.006	101.650	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	TYR	0	-0.056	-0.056	104.333	0.000	0.000	0.000	0.000	0.000	0.000
337	A	342	ALA	0	0.048	0.043	108.053	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	THR	0	-0.077	-0.072	110.310	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.919	0.953	113.109	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	345	LEU	0	0.047	0.027	110.908	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	THR	0	-0.034	-0.011	115.319	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	THR	0	-0.015	-0.004	117.735	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.891	-0.941	119.191	0.007	0.007	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.090	-0.052	120.927	0.000	0.000	0.000	0.000	0.000	0.000
345	A	350	ALA	0	0.023	0.029	118.331	0.000	0.000	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.011	-0.007	119.801	0.000	0.000	0.000	0.000	0.000	0.000
347	A	352	GLN	0	-0.024	-0.013	118.120	0.000	0.000	0.000	0.000	0.000	0.000
348	A	353	ILE	0	0.030	0.026	111.772	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	ALA	0	-0.058	-0.019	112.180	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ALA	0	0.052	0.022	109.522	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	GLU	-1	-0.972	-0.986	104.862	0.010	0.010	0.000	0.000	0.000	0.000
352	A	357	ILE	0	-0.005	-0.012	105.966	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	SER	0	-0.011	0.011	101.023	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	ALA	0	0.020	-0.001	103.536	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.015	-0.011	98.883	0.000	0.000	0.000	0.000	0.000	0.000
356	A	361	TRP	0	0.012	-0.010	102.154	0.000	0.000	0.000	0.000	0.000	0.000
357	A	362	LEU	0	-0.027	-0.011	98.897	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.905	-0.956	101.343	0.008	0.008	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.812	-0.908	101.436	0.008	0.008	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.889	0.943	100.527	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.981	-0.979	105.093	0.007	0.007	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.859	0.920	106.047	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	368	PRO	0	0.004	0.007	105.380	0.000	0.000	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.047	-0.024	103.390	0.000	0.000	0.000	0.000	0.000	0.000
365	A	370	LEU	0	-0.030	-0.005	104.996	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.008	-0.009	101.392	0.000	0.000	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.027	-0.021	104.277	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	VAL	0	0.017	0.008	100.130	0.000	0.000	0.000	0.000	0.000	0.000
369	A	374	VAL	0	-0.037	-0.022	103.456	0.000	0.000	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.868	0.925	97.570	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.842	-0.928	105.536	0.009	0.009	0.000	0.000	0.000	0.000
372	A	377	THR	0	-0.053	-0.023	106.411	0.000	0.000	0.000	0.000	0.000	0.000
373	A	378	SER	0	-0.015	-0.012	107.778	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)