FMO DATABASE

FMODB ID: V5NM1

Calculation Name: 3NGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q6WER3

Base Structure: X-ray

Registration Date: 2023-06-22

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4045021.010321
FMO2-HF: Nuclear repulsion	3934348.340512
FMO2-HF: Total energy	-110672.66981
FMO2-MP2: Total energy	-110994.326911

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:1:ALA)

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

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.
-5.337	-1.761	0.095	-2.014	-1.658	-0.003

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.001

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	3	SER	0	-0.024	-0.013	3.762	0.161	2.129	-0.005	-1.031	-0.933	0.004
4	A	4	VAL	0	0.046	0.027	5.909	0.065	0.065	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.030	0.006	9.645	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.041	0.005	12.123	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.002	-0.014	15.755	0.055	0.055	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.905	-0.928	11.716	-1.103	-1.103	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.009	0.000	14.940	0.053	0.053	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.037	-0.022	16.434	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.035	0.007	17.470	0.103	0.103	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.013	0.016	13.041	0.060	0.060	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.968	0.979	19.037	0.302	0.302	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.045	-0.016	22.045	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.028	-0.009	20.695	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.018	0.029	23.340	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.039	0.051	25.135	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.088	0.041	26.949	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.022	-0.009	26.736	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.006	-0.020	27.624	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.020	0.009	30.259	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	-0.006	30.795	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.044	-0.032	30.118	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.091	-0.054	34.493	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.013	-0.003	35.559	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.086	-0.046	35.575	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.864	-0.937	37.386	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.061	-0.009	39.483	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.032	0.016	41.319	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.065	0.010	41.338	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.046	-0.009	41.336	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.051	-0.013	41.371	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.905	0.945	39.217	0.116	0.116	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.043	0.017	33.371	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.070	-0.025	36.761	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	CYS	0	0.002	0.000	31.021	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.008	0.006	36.839	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.071	0.025	37.245	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.050	-0.046	34.065	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.058	0.040	32.886	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.054	0.031	31.552	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.001	0.003	28.044	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.002	-0.003	29.764	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.028	-0.027	31.862	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.043	0.002	33.070	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.054	-0.017	29.523	0.013	0.013	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.022	-0.016	33.922	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.031	-0.015	32.803	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.017	-0.008	34.661	0.011	0.011	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.025	0.040	35.969	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.098	-0.051	35.268	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.046	-0.059	37.413	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.011	0.014	36.954	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.009	0.009	32.949	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.030	0.009	37.603	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.025	0.014	38.288	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.025	-0.014	39.454	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.934	0.964	41.206	0.070	0.070	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.013	0.013	35.869	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.011	0.015	37.272	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.041	-0.003	31.572	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.031	-0.001	34.186	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.004	-0.021	33.200	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.013	-0.018	31.060	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.024	0.027	32.099	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.024	0.004	32.045	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.050	-0.019	31.823	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.742	-0.895	29.984	-0.204	-0.204	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.054	-0.001	31.649	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.007	0.006	30.324	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.846	0.932	22.403	0.329	0.329	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.892	0.955	27.436	0.181	0.181	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.837	-0.939	24.850	-0.329	-0.329	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.014	-0.012	27.754	0.020	0.020	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.018	0.016	26.513	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.004	-0.008	27.394	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.000	0.003	27.664	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.010	-0.001	27.462	0.021	0.021	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.861	0.937	29.224	0.104	0.104	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.017	0.000	29.991	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.028	-0.003	30.649	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.051	0.017	33.117	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.019	-0.016	35.553	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.088	0.034	29.260	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.883	0.931	32.972	0.062	0.062	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.035	-0.003	34.287	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	TRP	0	0.053	0.027	28.119	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.002	-0.003	28.682	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.082	-0.062	32.613	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.010	-0.005	35.784	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.094	-0.025	32.267	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.858	-0.908	32.105	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.069	-0.019	29.393	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.880	-0.886	30.846	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.088	-0.060	26.889	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.898	-0.927	31.222	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.908	-0.948	30.684	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.137	-0.038	25.385	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.016	-0.010	29.543	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.015	-0.024	24.350	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.019	-0.023	22.406	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.013	-0.003	25.441	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.049	0.007	25.626	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.065	0.045	25.604	0.007	0.007	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.057	-0.053	25.705	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	108	HIS	0	0.047	0.038	27.413	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.081	0.028	29.199	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.014	0.023	32.589	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.002	-0.009	26.406	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.027	0.011	29.910	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.022	0.005	30.994	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.004	-0.015	32.379	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	TRP	0	0.012	-0.002	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.052	-0.047	32.147	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.882	-0.931	34.932	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.013	-0.010	32.799	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.020	0.021	33.431	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.026	0.022	34.488	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.010	-0.002	37.196	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.017	0.009	32.338	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.006	-0.015	32.694	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.007	0.000	33.742	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.010	0.012	35.107	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.049	0.025	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.004	-0.007	32.780	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.934	0.967	34.702	0.108	0.108	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.013	-0.008	34.343	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.967	0.993	28.110	0.191	0.191	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.928	0.953	33.371	0.106	0.106	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.038	-0.019	36.374	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.009	0.001	33.502	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.003	0.002	32.415	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.065	-0.022	30.272	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.061	-0.006	28.351	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.977	1.011	22.142	0.342	0.342	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.005	-0.017	24.689	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.002	0.016	21.957	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.047	-0.015	22.766	0.040	0.040	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.018	0.010	22.689	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.044	0.008	24.124	0.024	0.024	0.000	0.000	0.000	0.000
141	A	143	HIS	0	0.002	0.012	23.789	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.023	-0.081	24.639	0.021	0.021	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.013	-0.003	25.711	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.065	0.029	27.669	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.006	-0.037	23.828	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.005	0.013	23.811	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.013	-0.012	24.861	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.004	0.001	23.841	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.011	0.014	20.137	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.005	0.017	22.596	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.011	0.010	25.291	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.052	-0.004	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.034	0.010	22.501	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	ASN	0	0.014	-0.032	23.360	0.016	0.016	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.017	0.006	26.344	0.010	0.010	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.839	0.945	18.100	0.423	0.423	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.052	0.003	24.752	0.009	0.009	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.016	-0.002	26.564	0.014	0.014	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.049	-0.027	27.559	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.146	-0.077	26.670	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.005	0.001	22.056	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.032	-0.013	21.458	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.831	-0.925	17.459	-0.636	-0.636	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.074	-0.019	18.377	0.046	0.046	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.003	0.007	17.299	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.016	0.013	18.723	0.039	0.039	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.052	-0.027	19.065	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.054	0.017	20.313	0.029	0.029	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.041	-0.031	20.449	0.014	0.014	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.048	0.007	21.279	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.881	0.928	18.879	0.100	0.100	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.031	-0.001	21.239	0.014	0.014	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.062	-0.007	22.267	0.013	0.013	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.078	0.059	22.739	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.013	-0.024	18.534	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.012	-0.006	18.880	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.033	0.053	20.795	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.003	-0.008	16.921	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.016	0.003	15.683	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.033	0.020	16.360	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.001	-0.026	17.567	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.039	-0.021	12.723	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.075	-0.047	12.970	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.020	0.012	14.883	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.018	-0.002	16.135	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.039	-0.028	15.551	0.049	0.049	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.067	0.049	13.768	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.889	-0.964	13.785	-0.539	-0.539	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.012	0.001	12.804	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.909	0.962	14.236	0.471	0.471	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.004	-0.005	14.589	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.039	-0.024	15.669	0.051	0.051	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.062	0.027	17.474	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.026	0.027	19.228	0.023	0.023	0.000	0.000	0.000	0.000
195	A	197	LYN	0	0.059	0.034	19.769	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.693	-0.812	21.970	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.034	-0.005	22.858	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.007	0.000	24.220	0.008	0.008	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.106	-0.026	19.320	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.887	0.972	20.051	0.080	0.080	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.042	-0.007	21.887	0.022	0.022	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.057	0.024	24.151	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.007	0.021	23.939	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.025	0.015	18.615	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.071	-0.052	22.862	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.038	-0.019	26.013	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.001	0.010	24.754	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.048	-0.077	23.083	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.829	0.924	17.886	0.046	0.046	0.000	0.000	0.000	0.000
210	A	212	HIS	0	-0.033	-0.027	15.639	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.017	0.015	14.836	0.033	0.033	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.030	0.027	8.471	0.041	0.041	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.036	0.011	7.767	0.019	0.019	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.801	-0.928	9.525	-0.179	-0.179	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.009	-0.008	9.948	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.048	-0.043	11.967	0.084	0.084	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.011	-0.010	13.871	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.012	-0.013	15.251	0.052	0.052	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.003	-0.016	17.039	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.053	-0.017	20.703	0.006	0.006	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.045	0.011	23.680	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.026	0.027	24.381	0.008	0.008	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.888	-0.987	27.771	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.825	0.960	22.871	0.133	0.133	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.006	-0.018	25.553	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.952	-0.982	24.607	-0.167	-0.167	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.001	0.002	19.090	0.006	0.006	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.074	-0.054	18.948	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.050	0.002	13.390	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.025	-0.019	13.797	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.830	-0.885	15.208	-0.182	-0.182	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.085	-0.043	10.826	0.012	0.012	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.880	0.954	9.975	0.186	0.186	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.033	0.001	5.892	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.062	-0.017	6.398	0.040	0.040	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.823	-0.929	3.240	-5.265	-3.657	0.100	-0.983	-0.725	-0.007
237	A	239	GLY	0	0.007	-0.010	7.760	0.262	0.262	0.000	0.000	0.000	0.000
238	A	240	ALA	0	-0.017	-0.008	10.597	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.026	-0.028	14.283	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.001	0.019	9.706	0.079	0.079	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.013	-0.016	13.641	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.061	-0.033	11.738	0.015	0.015	0.000	0.000	0.000	0.000
243	A	246	ASN	0	0.037	0.049	14.523	0.027	0.027	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.037	0.051	17.047	0.031	0.031	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.011	-0.001	17.528	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.100	-0.069	19.138	0.017	0.017	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.040	-0.037	21.489	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.023	0.017	25.268	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.008	-0.019	28.160	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.811	-0.907	26.490	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.037	-0.038	27.650	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.853	-0.919	28.996	-0.109	-0.109	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.000	0.010	24.151	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.100	0.011	24.656	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.036	-0.033	25.947	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	259	HIS	1	0.906	0.964	26.346	0.136	0.136	0.000	0.000	0.000	0.000
257	A	260	TYR	0	-0.018	-0.010	19.857	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	261	PHE	0	-0.062	-0.024	18.017	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	262	GLN	0	0.008	-0.026	24.007	0.003	0.003	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.006	0.019	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.010	-0.016	27.299	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.915	-0.973	29.588	-0.125	-0.125	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.031	0.003	32.699	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.012	0.046	36.209	0.005	0.005	0.000	0.000	0.000	0.000
265	A	290	THR	0	0.026	0.003	40.674	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	291	MET	0	-0.022	0.016	37.508	0.004	0.004	0.000	0.000	0.000	0.000
267	A	292	THR	0	0.027	-0.005	40.191	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	293	ASP	-1	-0.768	-0.876	36.380	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	294	ALA	0	0.023	0.008	36.173	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.964	-0.984	36.394	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	296	LEU	0	0.032	0.010	33.010	0.001	0.001	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.920	-0.968	31.050	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.945	0.983	31.507	0.019	0.019	0.000	0.000	0.000	0.000
274	A	299	LYS	1	0.916	0.958	32.275	0.037	0.037	0.000	0.000	0.000	0.000
275	A	300	LEU	0	0.029	0.007	28.452	0.000	0.000	0.000	0.000	0.000	0.000
276	A	301	ASN	0	0.066	0.013	27.828	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	302	SER	0	-0.015	-0.014	27.869	0.006	0.006	0.000	0.000	0.000	0.000
278	A	303	TYR	0	0.032	0.018	27.115	0.006	0.006	0.000	0.000	0.000	0.000
279	A	304	VAL	0	0.010	0.033	22.379	0.005	0.005	0.000	0.000	0.000	0.000
280	A	305	GLU	-1	-0.909	-0.979	24.012	0.012	0.012	0.000	0.000	0.000	0.000
281	A	306	MET	0	-0.026	-0.004	26.452	0.011	0.011	0.000	0.000	0.000	0.000
282	A	307	ASP	-1	-0.830	-0.911	21.814	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	308	LYS	1	0.923	0.965	20.931	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	309	GLU	-1	-0.946	-0.963	22.399	0.060	0.060	0.000	0.000	0.000	0.000
285	A	310	TYR	0	0.005	-0.003	21.026	0.012	0.012	0.000	0.000	0.000	0.000
286	A	311	ILE	0	0.019	-0.005	16.765	0.012	0.012	0.000	0.000	0.000	0.000
287	A	312	LYS	1	0.925	0.974	20.384	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	313	THR	0	-0.093	-0.061	22.138	0.019	0.019	0.000	0.000	0.000	0.000
289	A	314	HIS	0	0.006	0.016	21.141	0.005	0.005	0.000	0.000	0.000	0.000
290	A	315	ALA	0	0.017	0.016	18.898	0.019	0.019	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.054	-0.021	18.931	0.026	0.026	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.927	0.972	20.318	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	318	SER	0	0.008	0.006	16.312	0.011	0.011	0.000	0.000	0.000	0.000

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