FMO DATABASE

FMODB ID: R8178

Calculation Name: 4IC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU10

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4691338.369476
FMO2-HF: Nuclear repulsion	4568098.43504
FMO2-HF: Total energy	-123239.934436
FMO2-MP2: Total energy	-123608.527516

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:104:PRO)

Summations of interaction energy for fragment #1(A:104:PRO)

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.
-1.074	1.194	-0.016	-1.113	-1.139	0.003

Interaction energy analysis for fragmet #1(A:104:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.004

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	106	VAL	0	-0.005	0.000	3.828	-1.487	0.781	-0.016	-1.113	-1.139	0.003
4	A	107	PHE	0	-0.011	-0.005	6.029	0.402	0.402	0.000	0.000	0.000	0.000
5	A	108	PRO	0	0.005	0.008	9.050	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.005	-0.008	12.346	0.052	0.052	0.000	0.000	0.000	0.000
7	A	110	GLY	0	0.030	0.029	15.211	0.031	0.031	0.000	0.000	0.000	0.000
8	A	111	PRO	0	-0.041	-0.019	16.781	0.010	0.010	0.000	0.000	0.000	0.000
9	A	112	LEU	0	0.019	0.010	19.815	0.000	0.000	0.000	0.000	0.000	0.000
10	A	113	PHE	0	0.005	-0.009	19.487	0.026	0.026	0.000	0.000	0.000	0.000
11	A	114	PRO	0	0.037	0.009	24.000	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	115	THR	0	-0.031	-0.022	27.570	0.003	0.003	0.000	0.000	0.000	0.000
13	A	116	GLU	-1	-0.795	-0.895	21.181	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	117	GLY	0	0.049	0.024	25.363	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	118	ARG	1	0.844	0.910	26.176	0.114	0.114	0.000	0.000	0.000	0.000
16	A	119	ILE	0	-0.029	-0.007	27.208	0.005	0.005	0.000	0.000	0.000	0.000
17	A	120	VAL	0	0.047	0.024	23.359	0.003	0.003	0.000	0.000	0.000	0.000
18	A	121	GLN	0	-0.002	0.008	26.745	0.009	0.009	0.000	0.000	0.000	0.000
19	A	122	LEU	0	-0.037	-0.032	29.591	0.007	0.007	0.000	0.000	0.000	0.000
20	A	123	PHE	0	0.002	-0.006	26.966	0.008	0.008	0.000	0.000	0.000	0.000
21	A	124	GLU	-1	-0.821	-0.887	28.246	-0.164	-0.164	0.000	0.000	0.000	0.000
22	A	125	LYS	1	0.911	0.965	30.185	0.111	0.111	0.000	0.000	0.000	0.000
23	A	126	ASN	0	-0.039	-0.047	33.472	0.012	0.012	0.000	0.000	0.000	0.000
24	A	127	THR	0	0.069	0.055	30.316	0.009	0.009	0.000	0.000	0.000	0.000
25	A	128	TYR	0	-0.097	-0.061	31.710	0.010	0.010	0.000	0.000	0.000	0.000
26	A	129	SER	0	-0.064	-0.034	36.619	0.003	0.003	0.000	0.000	0.000	0.000
27	A	130	VAL	0	-0.055	-0.011	35.678	0.007	0.007	0.000	0.000	0.000	0.000
28	A	131	VAL	0	0.019	0.029	36.736	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	132	ASN	0	0.026	0.019	36.272	0.001	0.001	0.000	0.000	0.000	0.000
30	A	133	ILE	0	-0.029	-0.004	38.354	0.004	0.004	0.000	0.000	0.000	0.000
31	A	134	PHE	0	0.007	0.008	36.037	0.000	0.000	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.699	-0.822	41.991	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	136	VAL	0	-0.047	-0.021	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	137	THR	0	-0.080	-0.049	47.020	0.002	0.002	0.000	0.000	0.000	0.000
35	A	138	LEU	0	-0.052	-0.018	43.770	0.002	0.002	0.000	0.000	0.000	0.000
36	A	139	ARG	1	0.913	0.951	43.572	0.053	0.053	0.000	0.000	0.000	0.000
37	A	140	PRO	0	0.037	0.028	38.464	0.001	0.001	0.000	0.000	0.000	0.000
38	A	153	GLY	0	0.024	0.014	42.770	0.002	0.002	0.000	0.000	0.000	0.000
39	A	154	ASN	0	-0.090	-0.070	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	155	GLY	0	0.042	0.026	37.961	0.000	0.000	0.000	0.000	0.000	0.000
41	A	156	SER	0	-0.008	0.007	36.818	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	157	GLY	0	0.051	0.037	38.994	0.006	0.006	0.000	0.000	0.000	0.000
43	A	158	VAL	0	-0.031	-0.016	40.261	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	159	VAL	0	0.013	0.009	41.615	0.004	0.004	0.000	0.000	0.000	0.000
45	A	160	TRP	0	-0.023	-0.017	43.993	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	161	ASP	-1	-0.791	-0.924	47.096	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	162	GLY	0	0.041	0.015	47.987	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	163	GLN	0	-0.002	-0.002	49.071	0.001	0.001	0.000	0.000	0.000	0.000
49	A	164	GLY	0	0.064	0.050	47.915	0.001	0.001	0.000	0.000	0.000	0.000
50	A	165	TYR	0	-0.013	-0.001	48.777	0.000	0.000	0.000	0.000	0.000	0.000
51	A	166	ILE	0	-0.014	-0.004	44.181	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	167	VAL	0	-0.001	0.005	45.816	0.003	0.003	0.000	0.000	0.000	0.000
53	A	168	THR	0	0.012	-0.019	42.989	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	169	ASN	0	-0.045	-0.030	43.591	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	TYR	0	0.021	0.008	46.262	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	HIS	0	0.006	-0.023	43.689	0.002	0.002	0.000	0.000	0.000	0.000
57	A	172	VAL	0	-0.004	0.015	42.028	0.000	0.000	0.000	0.000	0.000	0.000
58	A	173	ILE	0	0.005	0.012	44.418	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.063	0.031	47.255	0.003	0.003	0.000	0.000	0.000	0.000
60	A	175	ASN	0	-0.086	-0.059	48.098	0.004	0.004	0.000	0.000	0.000	0.000
61	A	176	ALA	0	0.033	0.014	49.390	0.003	0.003	0.000	0.000	0.000	0.000
62	A	177	LEU	0	-0.023	-0.014	51.033	0.002	0.002	0.000	0.000	0.000	0.000
63	A	178	SER	0	-0.092	-0.049	52.974	0.002	0.002	0.000	0.000	0.000	0.000
64	A	179	ARG	1	0.894	0.943	52.332	0.046	0.046	0.000	0.000	0.000	0.000
65	A	180	ASN	0	-0.060	-0.021	56.483	0.001	0.001	0.000	0.000	0.000	0.000
66	A	181	PRO	0	0.014	0.032	54.375	0.001	0.001	0.000	0.000	0.000	0.000
67	A	182	SER	0	-0.003	-0.014	57.509	0.001	0.001	0.000	0.000	0.000	0.000
68	A	183	PRO	0	-0.015	-0.020	57.302	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	184	GLY	0	-0.019	0.001	56.416	0.001	0.001	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.841	-0.911	55.310	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	186	VAL	0	-0.040	-0.023	49.671	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	187	VAL	0	0.018	0.003	49.567	0.001	0.001	0.000	0.000	0.000	0.000
73	A	188	GLY	0	0.000	-0.006	46.319	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	189	ARG	1	0.834	0.932	42.716	0.070	0.070	0.000	0.000	0.000	0.000
75	A	190	VAL	0	0.021	-0.008	42.195	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	191	ASN	0	-0.027	-0.020	37.306	0.001	0.001	0.000	0.000	0.000	0.000
77	A	192	ILE	0	0.045	0.011	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	193	LEU	0	0.009	0.020	32.156	0.000	0.000	0.000	0.000	0.000	0.000
79	A	194	ALA	0	0.026	0.019	36.012	0.004	0.004	0.000	0.000	0.000	0.000
80	A	195	SER	0	0.036	0.000	35.031	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	196	ASP	-1	-0.822	-0.898	34.059	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.020	0.016	31.016	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	198	VAL	0	-0.033	-0.011	31.060	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	199	GLN	0	-0.002	-0.006	32.250	0.013	0.013	0.000	0.000	0.000	0.000
85	A	200	LYS	1	0.820	0.906	35.583	0.110	0.110	0.000	0.000	0.000	0.000
86	A	201	ASN	0	0.012	-0.003	39.134	0.000	0.000	0.000	0.000	0.000	0.000
87	A	202	PHE	0	-0.011	-0.008	41.525	0.002	0.002	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.866	-0.928	45.029	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	204	GLY	0	0.015	0.001	47.703	0.000	0.000	0.000	0.000	0.000	0.000
90	A	205	LYS	1	0.864	0.932	48.419	0.054	0.054	0.000	0.000	0.000	0.000
91	A	206	LEU	0	0.006	0.000	51.978	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	207	VAL	0	-0.018	-0.003	52.906	0.002	0.002	0.000	0.000	0.000	0.000
93	A	208	GLY	0	0.069	0.017	54.052	0.002	0.002	0.000	0.000	0.000	0.000
94	A	209	ALA	0	-0.054	-0.014	53.161	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	210	ASP	-1	-0.738	-0.862	53.446	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	211	ARG	1	0.893	0.940	52.897	0.042	0.042	0.000	0.000	0.000	0.000
97	A	212	ALA	0	0.002	0.006	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	213	LYS	1	0.901	0.953	52.030	0.045	0.045	0.000	0.000	0.000	0.000
99	A	214	ASP	-1	-0.721	-0.839	47.232	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	215	LEU	0	-0.003	0.004	47.697	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	216	ALA	0	0.008	-0.001	48.920	0.003	0.003	0.000	0.000	0.000	0.000
102	A	217	VAL	0	-0.009	-0.002	49.109	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.002	0.005	46.441	0.002	0.002	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.845	0.913	49.998	0.054	0.054	0.000	0.000	0.000	0.000
105	A	220	VAL	0	-0.035	-0.016	45.500	0.000	0.000	0.000	0.000	0.000	0.000
106	A	221	ASP	-1	-0.937	-0.964	48.786	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	222	ALA	0	0.012	-0.005	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	223	PRO	0	0.018	0.008	45.525	0.002	0.002	0.000	0.000	0.000	0.000
109	A	224	GLU	-1	-0.874	-0.926	46.219	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	225	THR	0	-0.018	-0.021	44.495	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	226	LEU	0	-0.101	-0.054	40.167	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	227	LEU	0	-0.023	0.010	41.714	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	228	LYS	1	0.916	0.948	37.255	0.106	0.106	0.000	0.000	0.000	0.000
114	A	229	PRO	0	-0.009	0.016	41.823	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	230	ILE	0	-0.014	0.002	39.126	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	231	LYS	1	0.942	0.978	41.878	0.076	0.076	0.000	0.000	0.000	0.000
117	A	232	VAL	0	0.025	0.022	43.065	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	233	GLY	0	-0.009	0.002	45.179	0.001	0.001	0.000	0.000	0.000	0.000
119	A	234	GLN	0	0.045	0.022	46.113	0.001	0.001	0.000	0.000	0.000	0.000
120	A	235	SER	0	0.096	0.041	46.595	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	236	ASN	0	-0.004	-0.016	47.609	0.000	0.000	0.000	0.000	0.000	0.000
122	A	237	SER	0	-0.060	-0.015	47.734	0.001	0.001	0.000	0.000	0.000	0.000
123	A	238	LEU	0	0.014	0.027	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	239	LYS	1	0.839	0.907	43.786	0.053	0.053	0.000	0.000	0.000	0.000
125	A	240	VAL	0	0.021	0.001	42.094	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	241	GLY	0	0.027	0.018	39.014	0.002	0.002	0.000	0.000	0.000	0.000
127	A	242	GLN	0	-0.027	-0.007	37.901	0.000	0.000	0.000	0.000	0.000	0.000
128	A	243	GLN	0	0.084	0.058	30.768	0.003	0.003	0.000	0.000	0.000	0.000
129	A	244	CYS	0	-0.077	-0.039	34.903	0.004	0.004	0.000	0.000	0.000	0.000
130	A	245	LEU	0	-0.005	-0.006	31.144	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	246	ALA	0	0.021	0.032	33.079	0.006	0.006	0.000	0.000	0.000	0.000
132	A	247	ILE	0	-0.003	-0.007	32.231	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	248	GLY	0	0.020	0.002	32.639	0.009	0.009	0.000	0.000	0.000	0.000
134	A	249	ASN	0	-0.016	-0.029	32.753	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	250	PRO	0	-0.021	0.004	31.911	0.007	0.007	0.000	0.000	0.000	0.000
136	A	251	PHE	0	-0.009	-0.024	30.336	0.007	0.007	0.000	0.000	0.000	0.000
137	A	252	GLY	0	0.027	0.023	34.041	0.002	0.002	0.000	0.000	0.000	0.000
138	A	253	PHE	0	-0.056	-0.030	27.287	0.003	0.003	0.000	0.000	0.000	0.000
139	A	254	ASP	-1	-0.944	-0.962	27.050	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	255	HIS	0	0.001	-0.011	28.462	0.006	0.006	0.000	0.000	0.000	0.000
141	A	256	THR	0	-0.046	-0.021	27.996	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	257	LEU	0	0.006	-0.009	26.698	0.008	0.008	0.000	0.000	0.000	0.000
143	A	258	THR	0	-0.066	-0.042	28.069	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	259	VAL	0	0.000	-0.020	28.839	0.004	0.004	0.000	0.000	0.000	0.000
145	A	260	GLY	0	0.048	0.037	30.493	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	261	VAL	0	-0.041	-0.027	32.937	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	262	ILE	0	-0.025	-0.010	36.233	0.001	0.001	0.000	0.000	0.000	0.000
148	A	263	SER	0	0.018	0.008	38.917	0.003	0.003	0.000	0.000	0.000	0.000
149	A	264	GLY	0	0.007	-0.008	40.731	0.004	0.004	0.000	0.000	0.000	0.000
150	A	265	LEU	0	0.000	-0.006	44.428	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	266	ASN	0	-0.054	-0.025	47.214	0.001	0.001	0.000	0.000	0.000	0.000
152	A	267	ARG	1	0.937	0.977	46.119	0.047	0.047	0.000	0.000	0.000	0.000
153	A	268	ASP	-1	-0.907	-0.956	48.900	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	269	ILE	0	-0.032	-0.003	45.343	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.041	0.013	46.828	0.002	0.002	0.000	0.000	0.000	0.000
156	A	271	SER	0	0.015	-0.012	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	272	GLN	0	-0.030	-0.014	41.084	0.002	0.002	0.000	0.000	0.000	0.000
158	A	273	THR	0	0.001	0.001	46.555	0.001	0.001	0.000	0.000	0.000	0.000
159	A	274	GLY	0	-0.041	-0.018	49.711	0.002	0.002	0.000	0.000	0.000	0.000
160	A	275	VAL	0	-0.006	-0.008	51.495	0.002	0.002	0.000	0.000	0.000	0.000
161	A	276	THR	0	-0.035	-0.015	51.136	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	277	ILE	0	-0.016	0.008	48.403	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	GLY	0	0.063	0.043	50.902	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	279	GLY	0	-0.017	-0.032	51.609	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	280	GLY	0	-0.005	0.003	47.620	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	281	ILE	0	-0.031	-0.010	42.216	0.002	0.002	0.000	0.000	0.000	0.000
167	A	282	GLN	0	0.006	0.000	41.298	0.001	0.001	0.000	0.000	0.000	0.000
168	A	283	THR	0	-0.009	-0.021	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	284	ASP	-1	-0.794	-0.899	34.678	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	285	ALA	0	-0.015	0.016	32.658	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	286	ALA	0	0.008	0.002	31.205	0.005	0.005	0.000	0.000	0.000	0.000
172	A	287	ILE	0	-0.013	0.019	33.216	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	288	ASN	0	0.000	-0.013	31.423	0.002	0.002	0.000	0.000	0.000	0.000
174	A	289	PRO	0	0.061	0.009	34.603	0.000	0.000	0.000	0.000	0.000	0.000
175	A	290	GLY	0	0.027	0.026	32.422	0.000	0.000	0.000	0.000	0.000	0.000
176	A	291	ASN	0	0.022	-0.007	33.266	0.000	0.000	0.000	0.000	0.000	0.000
177	A	292	ALA	0	0.016	0.023	35.434	0.003	0.003	0.000	0.000	0.000	0.000
178	A	293	GLY	0	0.038	0.015	39.068	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	294	GLY	0	0.002	0.011	37.907	0.001	0.001	0.000	0.000	0.000	0.000
180	A	295	PRO	0	-0.022	-0.008	37.216	0.005	0.005	0.000	0.000	0.000	0.000
181	A	296	LEU	0	0.033	0.012	36.836	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	297	LEU	0	-0.031	-0.023	35.294	0.004	0.004	0.000	0.000	0.000	0.000
183	A	298	ASP	-1	-0.721	-0.861	37.220	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	299	SER	0	-0.014	-0.006	35.496	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	300	LYS	1	0.847	0.905	36.095	0.069	0.069	0.000	0.000	0.000	0.000
186	A	301	GLY	0	-0.011	-0.002	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	302	ASN	0	-0.090	-0.039	37.839	0.003	0.003	0.000	0.000	0.000	0.000
188	A	303	LEU	0	0.029	0.002	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	304	ILE	0	-0.029	-0.033	39.872	0.005	0.005	0.000	0.000	0.000	0.000
190	A	305	GLY	0	0.062	0.009	42.412	0.004	0.004	0.000	0.000	0.000	0.000
191	A	306	ILE	0	-0.005	0.019	42.079	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	307	ASN	0	-0.032	-0.004	36.877	0.005	0.005	0.000	0.000	0.000	0.000
193	A	308	THR	0	-0.002	-0.011	40.386	0.001	0.001	0.000	0.000	0.000	0.000
194	A	309	ALA	0	0.012	0.024	40.807	0.000	0.000	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.009	-0.015	41.633	0.003	0.003	0.000	0.000	0.000	0.000
196	A	311	PHE	0	-0.009	0.000	42.573	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	312	THR	0	-0.002	-0.012	41.861	0.000	0.000	0.000	0.000	0.000	0.000
198	A	313	GLN	0	0.007	-0.002	44.691	0.000	0.000	0.000	0.000	0.000	0.000
199	A	314	THR	0	0.016	0.009	43.697	0.001	0.001	0.000	0.000	0.000	0.000
200	A	315	GLY	0	0.040	0.037	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	316	THR	0	-0.030	-0.047	38.825	0.002	0.002	0.000	0.000	0.000	0.000
202	A	317	SER	0	-0.003	0.021	35.235	0.000	0.000	0.000	0.000	0.000	0.000
203	A	318	ALA	0	0.016	0.005	37.504	0.001	0.001	0.000	0.000	0.000	0.000
204	A	319	GLY	0	-0.006	-0.007	35.175	0.000	0.000	0.000	0.000	0.000	0.000
205	A	320	VAL	0	-0.040	-0.008	35.707	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	321	GLY	0	0.008	0.004	38.092	0.001	0.001	0.000	0.000	0.000	0.000
207	A	322	PHE	0	0.001	-0.020	39.124	0.002	0.002	0.000	0.000	0.000	0.000
208	A	323	ALA	0	0.035	0.021	41.142	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	324	ILE	0	-0.002	0.013	43.119	0.003	0.003	0.000	0.000	0.000	0.000
210	A	325	PRO	0	0.012	0.021	45.775	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	326	SER	0	0.029	-0.011	45.878	0.002	0.002	0.000	0.000	0.000	0.000
212	A	327	SER	0	-0.011	-0.002	47.661	0.001	0.001	0.000	0.000	0.000	0.000
213	A	328	THR	0	0.018	0.010	50.545	0.003	0.003	0.000	0.000	0.000	0.000
214	A	329	VAL	0	0.004	0.004	46.837	0.001	0.001	0.000	0.000	0.000	0.000
215	A	330	LEU	0	-0.031	-0.028	49.956	0.001	0.001	0.000	0.000	0.000	0.000
216	A	331	LYS	1	0.844	0.941	52.165	0.039	0.039	0.000	0.000	0.000	0.000
217	A	332	ILE	0	-0.012	-0.016	53.019	0.001	0.001	0.000	0.000	0.000	0.000
218	A	333	VAL	0	0.019	0.015	49.976	0.001	0.001	0.000	0.000	0.000	0.000
219	A	334	PRO	0	0.024	0.010	53.415	0.001	0.001	0.000	0.000	0.000	0.000
220	A	335	GLN	0	0.048	0.025	56.319	0.001	0.001	0.000	0.000	0.000	0.000
221	A	336	LEU	0	-0.040	-0.002	53.329	0.001	0.001	0.000	0.000	0.000	0.000
222	A	337	ILE	0	-0.021	-0.013	52.694	0.000	0.000	0.000	0.000	0.000	0.000
223	A	338	GLN	0	-0.060	-0.017	56.889	0.001	0.001	0.000	0.000	0.000	0.000
224	A	339	PHE	0	0.003	-0.008	60.317	0.001	0.001	0.000	0.000	0.000	0.000
225	A	340	SER	0	-0.063	-0.011	58.290	0.001	0.001	0.000	0.000	0.000	0.000
226	A	341	LYS	1	0.951	0.948	58.570	0.034	0.034	0.000	0.000	0.000	0.000
227	A	342	VAL	0	-0.008	-0.011	57.327	0.000	0.000	0.000	0.000	0.000	0.000
228	A	343	LEU	0	-0.019	0.010	60.456	0.000	0.000	0.000	0.000	0.000	0.000
229	A	344	ARG	1	0.823	0.887	56.527	0.039	0.039	0.000	0.000	0.000	0.000
230	A	345	ALA	0	0.034	0.045	64.103	0.001	0.001	0.000	0.000	0.000	0.000
231	A	346	GLY	0	-0.003	-0.019	65.829	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	347	ILE	0	0.034	0.016	66.725	0.001	0.001	0.000	0.000	0.000	0.000
233	A	348	ASN	0	-0.044	-0.022	66.660	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	349	ILE	0	-0.008	-0.005	66.052	0.001	0.001	0.000	0.000	0.000	0.000
235	A	350	GLU	-1	-0.923	-0.961	61.353	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	351	LEU	0	0.020	0.011	61.588	0.001	0.001	0.000	0.000	0.000	0.000
237	A	352	ALA	0	0.033	0.011	60.383	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	353	PRO	0	0.033	0.010	54.900	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	354	ASP	-1	-0.758	-0.879	54.664	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	355	PRO	0	-0.031	-0.017	52.030	0.001	0.001	0.000	0.000	0.000	0.000
241	A	356	VAL	0	0.032	0.022	54.647	0.001	0.001	0.000	0.000	0.000	0.000
242	A	357	ALA	0	0.042	0.021	57.638	0.001	0.001	0.000	0.000	0.000	0.000
243	A	358	ASN	0	-0.009	-0.027	56.656	0.002	0.002	0.000	0.000	0.000	0.000
244	A	359	GLN	0	-0.016	0.016	56.505	0.000	0.000	0.000	0.000	0.000	0.000
245	A	360	LEU	0	-0.027	-0.009	58.588	0.001	0.001	0.000	0.000	0.000	0.000
246	A	361	ASN	0	-0.041	-0.033	61.303	0.000	0.000	0.000	0.000	0.000	0.000
247	A	362	VAL	0	0.035	0.029	62.413	0.001	0.001	0.000	0.000	0.000	0.000
248	A	363	ARG	1	0.843	0.919	59.110	0.024	0.024	0.000	0.000	0.000	0.000
249	A	364	ASN	0	-0.046	-0.036	61.201	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	365	GLY	0	0.058	0.044	62.853	0.001	0.001	0.000	0.000	0.000	0.000
251	A	366	ALA	0	-0.058	-0.022	62.591	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	367	LEU	0	0.002	0.009	63.087	0.001	0.001	0.000	0.000	0.000	0.000
253	A	368	VAL	0	0.018	0.010	64.156	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	369	LEU	0	-0.027	0.012	61.207	0.001	0.001	0.000	0.000	0.000	0.000
255	A	370	GLN	0	0.082	0.038	65.680	0.002	0.002	0.000	0.000	0.000	0.000
256	A	371	VAL	0	0.014	-0.004	67.372	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	372	PRO	0	-0.011	0.009	68.113	0.001	0.001	0.000	0.000	0.000	0.000
258	A	373	GLY	0	0.047	0.031	70.811	0.000	0.000	0.000	0.000	0.000	0.000
259	A	374	LYS	1	0.933	0.955	74.426	0.018	0.018	0.000	0.000	0.000	0.000
260	A	375	SER	0	0.025	0.020	72.571	0.000	0.000	0.000	0.000	0.000	0.000
261	A	376	LEU	0	0.008	-0.010	73.842	0.001	0.001	0.000	0.000	0.000	0.000
262	A	377	ALA	0	0.037	0.020	71.624	0.000	0.000	0.000	0.000	0.000	0.000
263	A	378	GLU	-1	-0.819	-0.910	73.724	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	379	LYS	1	0.817	0.905	75.992	0.021	0.021	0.000	0.000	0.000	0.000
265	A	380	ALA	0	-0.019	0.000	76.117	0.000	0.000	0.000	0.000	0.000	0.000
266	A	381	GLY	0	0.014	0.017	77.688	0.000	0.000	0.000	0.000	0.000	0.000
267	A	382	LEU	0	-0.044	-0.021	70.349	0.000	0.000	0.000	0.000	0.000	0.000
268	A	383	HIS	0	-0.009	-0.005	73.349	0.000	0.000	0.000	0.000	0.000	0.000
269	A	384	PRO	0	-0.012	0.006	69.846	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	385	THR	0	0.013	-0.010	66.150	0.001	0.001	0.000	0.000	0.000	0.000
271	A	386	SER	0	-0.034	-0.014	68.423	0.000	0.000	0.000	0.000	0.000	0.000
272	A	387	ARG	1	0.875	0.940	66.361	0.017	0.017	0.000	0.000	0.000	0.000
273	A	388	GLY	0	0.037	0.026	69.088	0.000	0.000	0.000	0.000	0.000	0.000
274	A	389	PHE	0	0.033	0.005	71.134	0.000	0.000	0.000	0.000	0.000	0.000
275	A	390	ALA	0	0.021	0.017	72.185	0.000	0.000	0.000	0.000	0.000	0.000
276	A	391	GLY	0	0.022	-0.012	69.861	0.000	0.000	0.000	0.000	0.000	0.000
277	A	392	ASN	0	-0.076	-0.041	69.477	0.000	0.000	0.000	0.000	0.000	0.000
278	A	393	ILE	0	0.000	0.009	66.801	0.000	0.000	0.000	0.000	0.000	0.000
279	A	394	VAL	0	0.024	0.038	70.212	0.000	0.000	0.000	0.000	0.000	0.000
280	A	395	LEU	0	-0.042	-0.032	66.441	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	396	GLY	0	0.057	0.018	68.786	0.000	0.000	0.000	0.000	0.000	0.000
282	A	397	ASP	-1	-0.760	-0.849	69.743	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	398	ILE	0	-0.028	-0.019	66.144	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	399	ILE	0	0.016	0.011	66.917	0.001	0.001	0.000	0.000	0.000	0.000
285	A	400	VAL	0	0.009	-0.007	66.493	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	401	ALA	0	-0.018	-0.005	67.606	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	402	VAL	0	0.021	0.027	67.388	0.001	0.001	0.000	0.000	0.000	0.000
288	A	403	ASP	-1	-0.761	-0.861	70.009	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	404	ASP	-1	-0.911	-0.960	71.000	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	405	LYS	1	0.859	0.932	66.516	0.027	0.027	0.000	0.000	0.000	0.000
291	A	406	PRO	0	0.008	-0.001	65.287	0.000	0.000	0.000	0.000	0.000	0.000
292	A	407	VAL	0	-0.018	-0.009	63.265	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	408	LYS	1	0.886	0.945	58.321	0.030	0.030	0.000	0.000	0.000	0.000
294	A	409	ASN	0	-0.006	-0.028	55.727	0.000	0.000	0.000	0.000	0.000	0.000
295	A	410	LYS	1	0.893	0.933	57.529	0.033	0.033	0.000	0.000	0.000	0.000
296	A	411	ALA	0	-0.013	-0.006	55.452	0.000	0.000	0.000	0.000	0.000	0.000
297	A	412	GLU	-1	-0.820	-0.909	56.846	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	413	LEU	0	0.030	0.034	59.654	0.000	0.000	0.000	0.000	0.000	0.000
299	A	414	MET	0	-0.035	-0.023	59.067	0.001	0.001	0.000	0.000	0.000	0.000
300	A	415	LYS	1	0.824	0.894	55.692	0.039	0.039	0.000	0.000	0.000	0.000
301	A	416	ILE	0	-0.016	-0.005	59.908	0.000	0.000	0.000	0.000	0.000	0.000
302	A	417	LEU	0	-0.010	-0.017	63.417	0.001	0.001	0.000	0.000	0.000	0.000
303	A	418	ASP	-1	-0.883	-0.948	59.594	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	419	GLU	-1	-0.951	-0.959	61.887	-0.037	-0.037	0.000	0.000	0.000	0.000
305	A	420	TYR	0	-0.099	-0.057	64.726	0.001	0.001	0.000	0.000	0.000	0.000
306	A	421	SER	0	-0.008	-0.014	67.365	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	422	VAL	0	-0.039	-0.037	69.165	0.001	0.001	0.000	0.000	0.000	0.000
308	A	423	GLY	0	-0.007	0.007	71.357	0.001	0.001	0.000	0.000	0.000	0.000
309	A	424	ASP	-1	-0.824	-0.899	71.768	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	425	LYS	1	0.858	0.910	74.199	0.021	0.021	0.000	0.000	0.000	0.000
311	A	426	VAL	0	0.030	0.032	71.213	0.000	0.000	0.000	0.000	0.000	0.000
312	A	427	THR	0	-0.048	-0.044	74.439	0.001	0.001	0.000	0.000	0.000	0.000
313	A	428	LEU	0	-0.016	0.004	70.133	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	429	LYS	1	0.910	0.953	72.217	0.023	0.023	0.000	0.000	0.000	0.000
315	A	430	ILE	0	-0.035	-0.029	71.291	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	431	LYS	1	0.811	0.887	70.544	0.020	0.020	0.000	0.000	0.000	0.000
317	A	432	ARG	1	0.832	0.871	71.820	0.018	0.018	0.000	0.000	0.000	0.000
318	A	433	GLY	0	0.015	0.011	72.740	0.001	0.001	0.000	0.000	0.000	0.000
319	A	434	ASN	0	-0.016	-0.022	73.100	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	435	GLU	-1	-0.899	-0.937	75.470	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	436	ASP	-1	-0.879	-0.922	73.961	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	437	LEU	0	-0.010	-0.010	75.999	0.001	0.001	0.000	0.000	0.000	0.000
323	A	438	GLU	-1	-0.910	-0.967	76.086	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	439	LEU	0	-0.023	0.012	75.483	0.001	0.001	0.000	0.000	0.000	0.000
325	A	440	LYS	1	0.937	0.968	75.980	0.019	0.019	0.000	0.000	0.000	0.000
326	A	441	ILE	0	-0.022	-0.011	72.561	0.000	0.000	0.000	0.000	0.000	0.000
327	A	442	SER	0	-0.006	0.007	75.053	0.000	0.000	0.000	0.000	0.000	0.000
328	A	443	LEU	0	-0.015	0.002	68.970	0.000	0.000	0.000	0.000	0.000	0.000
329	A	444	GLU	-1	-0.838	-0.907	70.338	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	445	GLU	-1	-0.927	-0.979	66.313	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	446	LYS	1	0.840	0.921	62.562	0.031	0.031	0.000	0.000	0.000	0.000
332	A	447	SER	0	0.021	0.008	63.835	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	448	SER	0	-0.050	-0.040	62.595	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	449	LEU	0	0.010	0.003	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	450	GLU	-1	-0.839	-0.915	56.765	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	451	HIS	0	-0.036	-0.014	55.307	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	452	HIS	0	-0.011	0.011	48.874	0.003	0.003	0.000	0.000	0.000	0.000
338	A	453	HIS	0	0.003	-0.021	52.930	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	454	HIS	0	-0.017	0.001	47.495	0.002	0.002	0.000	0.000	0.000	0.000
340	A	455	HIS	1	0.936	0.976	44.547	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:PRO)