FMO DATABASE

FMODB ID: QY12Y

Calculation Name: 3QH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QH4

Chain ID: A

ChEMBL ID:

UniProt ID: B2HLX2

Base Structure: X-ray

Registration Date: 2023-06-21

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4592327.897736
FMO2-HF: Nuclear repulsion	4474617.87778
FMO2-HF: Total energy	-117710.019956
FMO2-MP2: Total energy	-118054.897291

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-9.119	-5.28	4.442	-3.83	-4.452	-0.021

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.017

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	2	VAL	0	-0.004	-0.008	3.055	-3.660	-0.780	0.043	-1.404	-1.519	0.006
4	A	3	THR	0	0.047	0.017	2.070	-6.177	-5.459	4.399	-2.363	-2.755	-0.027
5	A	4	GLN	0	0.012	0.010	4.034	0.754	0.995	0.000	-0.063	-0.178	0.000
6	A	5	PRO	0	-0.045	-0.003	6.831	0.309	0.309	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.852	-0.946	10.112	-0.293	-0.293	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.001	-0.018	13.237	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.031	0.009	13.236	0.050	0.050	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.928	-0.968	16.331	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.839	0.900	19.156	0.235	0.235	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.019	0.011	16.759	0.020	0.020	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.818	-0.907	20.805	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	13	PRO	0	-0.039	-0.030	21.292	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.000	0.011	20.955	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.025	0.013	19.315	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.847	0.910	16.685	0.225	0.225	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.013	0.004	15.890	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.021	-0.018	15.628	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.030	0.002	14.677	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.019	-0.023	10.880	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.003	0.001	7.703	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.745	0.870	6.992	1.431	1.431	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.039	-0.006	8.571	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.800	-0.868	7.240	-0.589	-0.589	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.059	0.019	9.199	0.128	0.128	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.013	-0.029	10.987	0.103	0.103	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.016	0.001	13.465	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.874	-0.938	12.894	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.030	-0.014	10.349	0.029	0.029	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.021	-0.013	12.136	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.001	-0.005	15.495	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.017	-0.013	11.862	0.024	0.024	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.037	-0.020	11.314	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.765	0.844	14.835	0.128	0.128	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.875	-0.929	18.428	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.022	-0.016	15.184	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.077	-0.034	17.347	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.005	-0.009	18.789	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.057	-0.030	21.219	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.997	1.001	16.983	0.244	0.244	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.734	0.833	21.685	0.148	0.148	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.893	0.955	24.071	0.090	0.090	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.894	-0.933	23.698	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.015	-0.005	25.155	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.021	0.000	27.159	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.014	-0.002	29.598	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.019	-0.004	30.156	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.788	-0.871	27.319	-0.126	-0.126	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.009	-0.002	32.058	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.036	-0.010	35.290	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.017	-0.002	34.360	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.029	-0.008	35.242	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	GLY	0	-0.005	-0.003	37.156	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.058	-0.021	38.010	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.005	0.012	39.806	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.013	-0.026	35.829	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.034	-0.005	39.284	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.790	-0.859	34.526	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.871	-0.934	37.965	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.045	-0.044	37.858	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.014	0.017	39.015	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.024	-0.020	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.089	0.054	41.578	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.932	-0.975	42.799	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.066	-0.026	40.473	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.014	-0.001	41.527	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.903	0.961	31.934	0.063	0.063	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.007	0.001	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.018	-0.005	33.929	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.025	-0.013	32.906	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.001	-0.005	34.478	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.705	0.804	30.584	0.087	0.087	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.030	-0.017	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	TYR	0	0.012	-0.025	32.280	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.847	0.899	39.006	0.053	0.053	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.014	-0.004	41.218	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.015	0.011	43.280	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	PRO	0	-0.015	-0.014	46.707	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.019	0.021	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.067	-0.024	50.411	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.050	0.015	45.632	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.002	0.009	44.909	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.003	0.000	41.653	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.022	0.011	36.488	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.019	0.012	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.050	-0.060	28.008	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	CYS	0	-0.007	0.002	29.784	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.850	0.928	24.537	0.129	0.129	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.068	0.033	22.298	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.006	0.011	20.060	0.007	0.007	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.051	0.007	19.408	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.017	-0.018	20.469	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.016	0.025	19.199	0.016	0.016	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.004	0.011	15.906	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.056	0.015	20.506	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.013	-0.007	22.878	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.000	-0.001	26.537	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.787	-0.882	26.498	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.023	-0.004	22.366	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.737	-0.844	24.941	-0.164	-0.164	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.001	0.043	26.995	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.808	0.859	27.808	0.124	0.124	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.021	0.001	28.113	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	CYS	0	-0.019	-0.005	30.021	0.007	0.007	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.011	0.000	32.203	0.007	0.007	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.782	-0.852	31.739	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.007	0.007	32.591	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.004	-0.009	35.883	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.882	0.920	35.929	0.085	0.085	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.745	0.851	34.249	0.100	0.100	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.042	0.019	39.520	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.884	0.963	41.239	0.061	0.061	0.000	0.000	0.000	0.000
114	A	113	CYS	0	-0.030	0.021	40.516	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.021	0.011	41.387	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.015	-0.005	35.016	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.004	0.001	37.458	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.016	0.003	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.052	0.013	32.422	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.878	-0.953	29.335	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	120	TYR	0	-0.112	-0.070	25.546	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.783	0.854	28.173	0.061	0.061	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.044	-0.003	22.634	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.008	0.027	23.160	0.009	0.009	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.018	-0.020	20.429	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.809	-0.872	23.216	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.009	-0.007	26.091	0.009	0.009	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.011	0.021	26.718	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.001	0.016	27.851	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.015	0.006	30.324	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.027	-0.017	30.589	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.057	0.022	28.679	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.010	0.009	30.824	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	HIS	0	0.049	0.005	33.554	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.772	-0.852	32.454	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.012	-0.001	33.505	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.006	0.004	35.479	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.899	-0.933	38.615	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.012	-0.010	36.355	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.004	0.003	39.302	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.003	-0.014	40.946	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	TRP	0	0.004	0.004	41.929	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.007	-0.012	40.706	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.020	-0.015	43.884	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.007	0.002	46.808	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	ASN	0	-0.026	-0.010	46.601	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.027	0.027	47.677	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	THR	0	0.002	-0.015	48.665	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.843	0.933	45.766	0.042	0.042	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.036	0.003	44.122	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.036	0.024	46.855	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.005	-0.014	42.482	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.788	-0.883	47.626	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.012	-0.008	47.666	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.845	0.925	48.303	0.044	0.044	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.791	0.882	46.747	0.048	0.048	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.028	0.033	42.156	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.015	-0.007	40.013	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.016	-0.002	36.719	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.022	-0.003	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.036	0.014	30.096	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.004	0.024	25.253	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.012	-0.017	21.337	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.009	-0.020	23.079	0.012	0.012	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.027	0.031	24.885	0.012	0.012	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.021	-0.014	27.601	0.012	0.012	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.011	-0.027	27.334	0.005	0.005	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.025	-0.009	28.680	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.006	0.011	31.631	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.031	0.010	32.854	0.006	0.006	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.002	0.005	33.905	0.005	0.005	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.022	-0.019	35.622	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.009	-0.004	37.413	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	HIS	0	-0.038	-0.038	38.363	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.024	0.012	39.857	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.042	-0.027	41.827	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.040	-0.013	43.184	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.868	-0.907	43.699	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.010	0.001	46.027	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.085	-0.060	43.754	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.056	-0.016	40.330	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	PRO	0	-0.010	-0.016	44.933	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	PRO	0	0.004	0.000	45.450	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.020	0.022	40.902	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.028	-0.013	44.375	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.012	-0.016	38.066	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	GLN	0	0.004	-0.004	36.785	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.005	-0.005	32.461	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.007	-0.016	31.342	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	189	HIS	0	0.029	0.008	25.577	0.008	0.008	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.024	-0.022	23.167	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	191	PRO	0	-0.031	0.002	24.633	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.014	0.015	22.617	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.015	0.001	25.372	0.014	0.014	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.756	-0.873	26.904	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.743	-0.835	25.146	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.806	0.878	24.935	0.082	0.082	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.024	-0.019	23.066	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.032	0.029	23.808	0.009	0.009	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.039	0.021	23.731	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	200	SER	0	-0.014	-0.026	22.707	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.762	0.858	19.335	0.152	0.152	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.011	-0.009	18.613	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.853	-0.895	18.853	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.024	-0.010	16.768	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.913	0.956	13.608	0.210	0.210	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.031	0.015	10.103	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.019	0.002	11.199	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.009	-0.004	11.492	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.038	-0.009	12.125	0.109	0.109	0.000	0.000	0.000	0.000
211	A	210	PHE	0	-0.023	-0.037	13.795	0.029	0.029	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.796	-0.842	11.102	-0.775	-0.775	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.049	0.005	14.690	0.046	0.046	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.886	-0.929	10.980	-0.544	-0.544	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.001	-0.005	12.680	0.055	0.055	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.003	-0.003	14.261	0.058	0.058	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.006	0.000	16.880	0.048	0.048	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.057	-0.032	13.521	0.040	0.040	0.000	0.000	0.000	0.000
219	A	218	MET	0	-0.016	0.018	17.486	0.026	0.026	0.000	0.000	0.000	0.000
220	A	219	TRP	0	0.027	0.009	19.264	0.026	0.026	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.888	0.947	17.462	0.190	0.190	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.041	-0.027	16.379	0.038	0.038	0.000	0.000	0.000	0.000
223	A	222	TYR	0	0.012	0.010	22.022	0.016	0.016	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.025	0.006	24.873	0.011	0.011	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.003	0.011	25.496	0.010	0.010	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.015	-0.003	26.627	0.008	0.008	0.000	0.000	0.000	0.000
227	A	226	GLN	0	-0.095	-0.054	28.391	0.009	0.009	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.014	-0.018	30.120	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.005	0.013	29.047	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.030	-0.043	31.495	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.020	-0.008	33.601	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.815	-0.875	35.349	-0.065	-0.065	0.000	0.000	0.000	0.000
233	A	232	SER	0	0.012	0.016	30.565	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.058	-0.019	28.928	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	234	PRO	0	0.055	0.028	30.420	0.005	0.005	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.025	0.017	31.422	0.005	0.005	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.776	0.852	29.837	0.090	0.090	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.829	0.925	34.508	0.072	0.072	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.021	0.016	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	GLN	0	0.013	0.004	40.033	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.028	0.003	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.001	0.004	41.655	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.014	-0.007	45.180	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.016	0.007	38.722	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.001	0.014	40.579	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.029	0.014	41.345	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	246	THR	0	-0.018	-0.014	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.024	0.012	34.409	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.032	-0.009	31.093	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	THR	0	0.000	-0.019	29.382	0.004	0.004	0.000	0.000	0.000	0.000
251	A	250	CYS	0	-0.025	-0.005	24.914	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.013	0.025	23.727	0.009	0.009	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.787	-0.907	23.774	-0.172	-0.172	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.078	-0.033	18.104	0.003	0.003	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.733	-0.879	19.213	-0.289	-0.289	0.000	0.000	0.000	0.000
256	A	255	PRO	0	0.024	0.017	17.525	0.028	0.028	0.000	0.000	0.000	0.000
257	A	256	PHE	0	0.001	0.008	19.754	0.018	0.018	0.000	0.000	0.000	0.000
258	A	257	ARG	1	0.778	0.864	23.492	0.190	0.190	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.754	-0.871	25.553	-0.135	-0.135	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.727	-0.852	24.761	-0.157	-0.157	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.020	0.005	27.366	0.010	0.010	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.021	-0.007	29.567	0.010	0.010	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.911	-0.951	31.160	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	263	TYR	0	-0.029	-0.022	32.345	0.008	0.008	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.033	0.011	33.726	0.006	0.006	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.012	0.000	35.638	0.008	0.008	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.807	0.889	35.235	0.081	0.081	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.001	0.006	36.326	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.011	0.002	39.191	0.004	0.004	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.024	-0.007	41.444	0.004	0.004	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.069	-0.029	42.605	0.004	0.004	0.000	0.000	0.000	0.000
272	A	271	GLY	0	-0.010	-0.009	44.310	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.027	-0.003	41.201	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	SER	0	-0.003	0.005	42.437	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.015	-0.030	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.898	-0.942	37.253	-0.082	-0.082	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.015	-0.009	32.551	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.039	-0.022	31.359	0.008	0.008	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.000	0.004	27.634	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.003	-0.014	27.162	0.006	0.006	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.050	0.015	26.477	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	281	ARG	1	0.862	0.908	23.832	0.158	0.158	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.012	0.007	22.301	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	283	CYS	0	0.013	0.010	17.951	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	HIS	0	0.005	0.002	18.018	0.019	0.019	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.037	0.018	18.488	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	286	PHE	0	-0.014	-0.015	20.739	0.006	0.006	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.791	-0.868	22.078	-0.193	-0.193	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.021	-0.045	21.697	0.018	0.018	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.080	-0.024	16.383	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.018	-0.009	20.365	0.009	0.009	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.060	0.057	23.580	0.010	0.010	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.773	-0.851	26.822	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	293	TRP	0	-0.006	0.013	24.453	0.007	0.007	0.000	0.000	0.000	0.000
295	A	294	THR	0	0.028	-0.010	27.680	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	THR	0	-0.035	-0.013	27.278	0.014	0.014	0.000	0.000	0.000	0.000
297	A	296	SER	0	0.041	0.019	25.878	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	GLN	0	0.016	0.017	28.525	0.015	0.015	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.888	0.940	30.327	0.126	0.126	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.002	0.020	27.818	0.006	0.006	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.003	-0.005	27.837	0.006	0.006	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.054	-0.028	33.177	0.007	0.007	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.005	0.011	34.640	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	GLN	0	0.035	0.000	30.198	0.006	0.006	0.000	0.000	0.000	0.000
305	A	304	GLY	0	0.006	0.004	35.766	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	HIS	0	0.004	-0.010	38.487	0.005	0.005	0.000	0.000	0.000	0.000
307	A	306	ALA	0	0.040	0.032	38.431	0.004	0.004	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.011	-0.005	37.288	0.003	0.003	0.000	0.000	0.000	0.000
309	A	308	ALA	0	-0.035	-0.017	41.119	0.004	0.004	0.000	0.000	0.000	0.000
310	A	309	ASP	-1	-0.887	-0.949	43.874	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	310	ALA	0	-0.044	-0.014	43.500	0.003	0.003	0.000	0.000	0.000	0.000
312	A	311	PHE	0	-0.040	-0.038	41.442	0.002	0.002	0.000	0.000	0.000	0.000
313	A	312	TYR	0	-0.120	-0.078	45.788	0.004	0.004	0.000	0.000	0.000	0.000
314	A	313	PRO	0	0.012	0.029	49.048	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)