FMO DATABASE

FMODB ID: QVR1Y

Calculation Name: 1Y6N-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6N

Chain ID: R

ChEMBL ID:

UniProt ID: Q13651

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2165511.880936
FMO2-HF: Nuclear repulsion	2084899.231133
FMO2-HF: Total energy	-80612.649803
FMO2-MP2: Total energy	-80849.044226

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(R:2:GLY)

Summations of interaction energy for fragment #1(R:2:GLY)

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.
0.235	1.204	-0.004	-0.357	-0.608	0.001

Interaction energy analysis for fragmet #1(R:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.009

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	R	4	GLU	-1	-0.927	-0.961	3.803	0.132	0.921	-0.002	-0.309	-0.478	0.001
4	R	5	LEU	0	-0.056	-0.016	4.286	0.623	0.703	-0.001	-0.021	-0.058	0.000
5	R	6	PRO	0	0.038	0.002	5.473	-0.282	-0.282	0.000	0.000	0.000	0.000
6	R	7	SER	0	0.057	0.028	8.010	-0.081	-0.081	0.000	0.000	0.000	0.000
7	R	8	PRO	0	-0.010	-0.003	11.784	0.074	0.074	0.000	0.000	0.000	0.000
8	R	9	PRO	0	-0.049	0.008	13.646	-0.057	-0.057	0.000	0.000	0.000	0.000
9	R	10	SER	0	-0.005	-0.005	15.619	-0.054	-0.054	0.000	0.000	0.000	0.000
10	R	11	VAL	0	0.028	-0.004	19.072	0.012	0.012	0.000	0.000	0.000	0.000
11	R	12	TRP	0	-0.106	-0.068	21.276	-0.010	-0.010	0.000	0.000	0.000	0.000
12	R	13	PHE	0	0.061	0.016	25.299	0.004	0.004	0.000	0.000	0.000	0.000
13	R	14	GLU	-1	-0.884	-0.919	28.309	0.148	0.148	0.000	0.000	0.000	0.000
14	R	15	ALA	0	-0.026	-0.004	31.047	-0.002	-0.002	0.000	0.000	0.000	0.000
15	R	16	GLU	-1	-0.880	-0.921	34.237	0.081	0.081	0.000	0.000	0.000	0.000
16	R	17	PHE	0	-0.024	-0.038	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
17	R	18	PHE	0	-0.030	-0.020	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
18	R	19	HIS	0	0.015	0.010	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
19	R	20	HIS	0	-0.001	-0.031	32.998	0.003	0.003	0.000	0.000	0.000	0.000
20	R	21	ILE	0	0.030	0.027	28.519	0.000	0.000	0.000	0.000	0.000	0.000
21	R	22	LEU	0	-0.065	-0.023	23.634	0.001	0.001	0.000	0.000	0.000	0.000
22	R	23	HIS	0	0.068	0.015	24.233	0.015	0.015	0.000	0.000	0.000	0.000
23	R	24	TRP	0	-0.024	-0.015	17.923	-0.024	-0.024	0.000	0.000	0.000	0.000
24	R	25	THR	0	-0.022	0.008	16.837	-0.004	-0.004	0.000	0.000	0.000	0.000
25	R	26	PRO	0	0.028	0.004	15.331	0.006	0.006	0.000	0.000	0.000	0.000
26	R	27	ILE	0	0.002	0.012	9.148	0.006	0.006	0.000	0.000	0.000	0.000
27	R	28	PRO	0	-0.014	-0.015	8.496	-0.060	-0.060	0.000	0.000	0.000	0.000
28	R	29	GLN	0	-0.026	-0.032	7.142	0.235	0.235	0.000	0.000	0.000	0.000
29	R	30	GLN	0	-0.016	0.011	9.309	0.151	0.151	0.000	0.000	0.000	0.000
30	R	31	SER	0	0.019	0.026	10.128	-0.108	-0.108	0.000	0.000	0.000	0.000
31	R	32	GLU	-1	-0.879	-0.969	11.979	0.193	0.193	0.000	0.000	0.000	0.000
32	R	33	SER	0	-0.101	-0.055	12.569	-0.009	-0.009	0.000	0.000	0.000	0.000
33	R	34	THR	0	-0.027	0.013	11.538	0.003	0.003	0.000	0.000	0.000	0.000
34	R	35	CYS	0	-0.091	-0.050	13.998	-0.018	-0.018	0.000	0.000	0.000	0.000
35	R	36	TYR	0	-0.013	-0.020	14.398	0.050	0.050	0.000	0.000	0.000	0.000
36	R	37	GLU	-1	-0.776	-0.859	17.844	0.021	0.021	0.000	0.000	0.000	0.000
37	R	38	VAL	0	0.003	0.000	19.876	0.009	0.009	0.000	0.000	0.000	0.000
38	R	39	ALA	0	-0.004	-0.003	22.632	-0.017	-0.017	0.000	0.000	0.000	0.000
39	R	40	LEU	0	-0.006	-0.019	24.553	0.009	0.009	0.000	0.000	0.000	0.000
40	R	41	LEU	0	-0.008	0.004	27.717	-0.008	-0.008	0.000	0.000	0.000	0.000
41	R	42	ARG	1	0.890	0.932	29.480	-0.028	-0.028	0.000	0.000	0.000	0.000
42	R	43	TYR	0	-0.017	-0.032	32.597	-0.003	-0.003	0.000	0.000	0.000	0.000
43	R	44	GLY	0	-0.015	-0.007	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
44	R	45	ILE	0	0.020	0.008	33.898	-0.003	-0.003	0.000	0.000	0.000	0.000
45	R	46	GLU	-1	-0.946	-0.958	31.175	0.013	0.013	0.000	0.000	0.000	0.000
46	R	47	SER	0	-0.022	-0.049	29.454	-0.006	-0.006	0.000	0.000	0.000	0.000
47	R	48	TRP	0	-0.048	0.004	25.009	0.007	0.007	0.000	0.000	0.000	0.000
48	R	49	ASN	0	0.006	0.009	27.577	-0.012	-0.012	0.000	0.000	0.000	0.000
49	R	50	SER	0	-0.007	-0.001	23.231	0.015	0.015	0.000	0.000	0.000	0.000
50	R	51	ILE	0	-0.050	-0.028	25.503	-0.005	-0.005	0.000	0.000	0.000	0.000
51	R	52	SER	0	0.015	0.003	23.928	-0.006	-0.006	0.000	0.000	0.000	0.000
52	R	53	GLN	0	0.040	0.014	22.350	0.013	0.013	0.000	0.000	0.000	0.000
53	R	55	SER	0	0.006	0.009	20.424	-0.019	-0.019	0.000	0.000	0.000	0.000
54	R	56	GLN	0	0.000	0.001	18.824	0.005	0.005	0.000	0.000	0.000	0.000
55	R	57	THR	0	-0.017	-0.023	20.757	-0.006	-0.006	0.000	0.000	0.000	0.000
56	R	58	LEU	0	0.012	-0.008	18.370	0.029	0.029	0.000	0.000	0.000	0.000
57	R	59	SER	0	0.016	0.009	21.684	-0.006	-0.006	0.000	0.000	0.000	0.000
58	R	60	TYR	0	0.013	0.013	24.690	-0.004	-0.004	0.000	0.000	0.000	0.000
59	R	61	ASP	-1	-0.804	-0.887	26.821	0.081	0.081	0.000	0.000	0.000	0.000
60	R	62	LEU	0	-0.002	-0.002	27.040	-0.006	-0.006	0.000	0.000	0.000	0.000
61	R	63	THR	0	0.008	0.025	31.006	-0.007	-0.007	0.000	0.000	0.000	0.000
62	R	64	ALA	0	-0.010	-0.004	34.387	-0.005	-0.005	0.000	0.000	0.000	0.000
63	R	65	VAL	0	-0.004	0.001	30.891	-0.005	-0.005	0.000	0.000	0.000	0.000
64	R	66	THR	0	-0.054	-0.049	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
65	R	67	LEU	0	-0.015	-0.009	35.244	0.001	0.001	0.000	0.000	0.000	0.000
66	R	68	ASP	-1	-0.766	-0.859	38.390	0.032	0.032	0.000	0.000	0.000	0.000
67	R	69	LEU	0	-0.071	-0.022	35.690	-0.002	-0.002	0.000	0.000	0.000	0.000
68	R	70	TYR	0	-0.044	-0.048	38.544	0.001	0.001	0.000	0.000	0.000	0.000
69	R	71	HIS	0	-0.021	-0.011	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
70	R	72	SER	0	-0.072	-0.014	38.376	-0.002	-0.002	0.000	0.000	0.000	0.000
71	R	73	ASN	0	-0.014	-0.013	38.146	0.002	0.002	0.000	0.000	0.000	0.000
72	R	74	GLY	0	0.036	0.004	35.190	0.002	0.002	0.000	0.000	0.000	0.000
73	R	75	TYR	0	0.027	-0.009	31.003	-0.006	-0.006	0.000	0.000	0.000	0.000
74	R	76	ARG	1	0.797	0.903	26.735	-0.074	-0.074	0.000	0.000	0.000	0.000
75	R	77	ALA	0	0.049	0.037	25.602	-0.007	-0.007	0.000	0.000	0.000	0.000
76	R	78	ARG	1	0.883	0.959	20.860	-0.046	-0.046	0.000	0.000	0.000	0.000
77	R	79	VAL	0	0.024	0.015	17.732	-0.010	-0.010	0.000	0.000	0.000	0.000
78	R	80	ARG	1	0.883	0.936	14.865	-0.027	-0.027	0.000	0.000	0.000	0.000
79	R	81	ALA	0	0.014	0.017	11.721	-0.023	-0.023	0.000	0.000	0.000	0.000
80	R	82	VAL	0	-0.007	-0.019	13.047	-0.049	-0.049	0.000	0.000	0.000	0.000
81	R	83	ASP	-1	-0.805	-0.906	9.985	0.478	0.478	0.000	0.000	0.000	0.000
82	R	84	GLY	0	0.013	0.015	11.377	-0.092	-0.092	0.000	0.000	0.000	0.000
83	R	85	SER	0	-0.059	-0.037	12.925	0.003	0.003	0.000	0.000	0.000	0.000
84	R	86	ARG	1	0.930	0.984	4.241	-0.911	-0.811	-0.001	-0.027	-0.072	0.000
85	R	87	HIS	0	0.031	-0.006	11.506	0.115	0.115	0.000	0.000	0.000	0.000
86	R	88	SER	0	-0.010	0.029	10.174	-0.068	-0.068	0.000	0.000	0.000	0.000
87	R	89	GLN	0	-0.001	-0.010	11.198	-0.044	-0.044	0.000	0.000	0.000	0.000
88	R	90	TRP	0	-0.053	-0.034	13.590	0.042	0.042	0.000	0.000	0.000	0.000
89	R	91	THR	0	0.004	-0.007	15.747	-0.009	-0.009	0.000	0.000	0.000	0.000
90	R	92	VAL	0	-0.030	-0.036	17.962	-0.006	-0.006	0.000	0.000	0.000	0.000
91	R	93	THR	0	0.022	0.021	21.749	0.008	0.008	0.000	0.000	0.000	0.000
92	R	94	ASN	0	0.041	0.012	23.119	-0.010	-0.010	0.000	0.000	0.000	0.000
93	R	95	THR	0	-0.074	-0.056	25.406	-0.010	-0.010	0.000	0.000	0.000	0.000
94	R	96	ARG	1	0.856	0.923	28.612	-0.049	-0.049	0.000	0.000	0.000	0.000
95	R	97	PHE	0	0.028	0.032	30.421	-0.001	-0.001	0.000	0.000	0.000	0.000
96	R	98	SER	0	0.056	0.007	32.149	-0.006	-0.006	0.000	0.000	0.000	0.000
97	R	99	VAL	0	0.049	0.015	35.937	0.004	0.004	0.000	0.000	0.000	0.000
98	R	100	ASP	-1	-0.897	-0.947	37.243	0.056	0.056	0.000	0.000	0.000	0.000
99	R	101	GLU	-1	-0.896	-0.913	31.522	0.094	0.094	0.000	0.000	0.000	0.000
100	R	102	VAL	0	-0.047	0.007	34.778	0.005	0.005	0.000	0.000	0.000	0.000
101	R	103	THR	0	-0.023	-0.015	35.910	-0.002	-0.002	0.000	0.000	0.000	0.000
102	R	104	LEU	0	0.002	0.015	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
103	R	105	THR	0	0.039	0.010	40.442	0.001	0.001	0.000	0.000	0.000	0.000
104	R	106	VAL	0	-0.009	-0.007	43.439	-0.003	-0.003	0.000	0.000	0.000	0.000
105	R	107	GLY	0	0.013	-0.008	45.895	0.002	0.002	0.000	0.000	0.000	0.000
106	R	108	SER	0	-0.094	-0.060	47.508	0.001	0.001	0.000	0.000	0.000	0.000
107	R	109	VAL	0	0.022	0.010	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
108	R	110	ASN	0	0.038	0.027	52.853	0.000	0.000	0.000	0.000	0.000	0.000
109	R	111	LEU	0	0.026	0.015	55.577	-0.001	-0.001	0.000	0.000	0.000	0.000
110	R	112	GLU	-1	-0.827	-0.904	58.896	0.029	0.029	0.000	0.000	0.000	0.000
111	R	113	ILE	0	0.033	0.018	62.639	0.000	0.000	0.000	0.000	0.000	0.000
112	R	114	HIS	0	-0.030	-0.030	65.599	-0.001	-0.001	0.000	0.000	0.000	0.000
113	R	115	ASN	0	-0.038	-0.021	68.475	-0.001	-0.001	0.000	0.000	0.000	0.000
114	R	116	GLY	0	0.059	0.032	70.287	0.000	0.000	0.000	0.000	0.000	0.000
115	R	117	PHE	0	-0.066	-0.040	65.407	0.000	0.000	0.000	0.000	0.000	0.000
116	R	118	ILE	0	0.027	0.035	60.356	0.000	0.000	0.000	0.000	0.000	0.000
117	R	119	LEU	0	-0.032	-0.020	62.229	0.000	0.000	0.000	0.000	0.000	0.000
118	R	120	GLY	0	0.020	0.010	57.978	0.001	0.001	0.000	0.000	0.000	0.000
119	R	121	LYS	1	0.826	0.903	57.280	-0.032	-0.032	0.000	0.000	0.000	0.000
120	R	122	ILE	0	-0.009	-0.006	51.159	0.001	0.001	0.000	0.000	0.000	0.000
121	R	123	GLN	0	-0.061	-0.013	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
122	R	124	LEU	0	0.003	0.020	48.575	0.003	0.003	0.000	0.000	0.000	0.000
123	R	125	PRO	0	-0.031	-0.007	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
124	R	126	ARG	1	0.896	0.942	46.308	-0.041	-0.041	0.000	0.000	0.000	0.000
125	R	127	PRO	0	0.004	0.020	41.913	0.000	0.000	0.000	0.000	0.000	0.000
126	R	128	LYS	1	0.991	0.966	39.905	-0.058	-0.058	0.000	0.000	0.000	0.000
127	R	129	MET	0	-0.030	-0.022	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
128	R	130	ALA	0	0.003	0.031	42.216	-0.001	-0.001	0.000	0.000	0.000	0.000
129	R	131	PRO	0	0.017	0.017	42.822	-0.002	-0.002	0.000	0.000	0.000	0.000
130	R	132	ALA	0	0.003	0.006	45.943	0.000	0.000	0.000	0.000	0.000	0.000
131	R	133	GLN	0	-0.024	-0.022	48.489	0.001	0.001	0.000	0.000	0.000	0.000
132	R	134	ASP	-1	-0.810	-0.890	44.998	0.036	0.036	0.000	0.000	0.000	0.000
133	R	135	THR	0	0.027	0.023	46.927	0.003	0.003	0.000	0.000	0.000	0.000
134	R	136	TYR	0	0.050	0.008	44.564	0.000	0.000	0.000	0.000	0.000	0.000
135	R	137	GLU	-1	-0.793	-0.929	48.002	0.038	0.038	0.000	0.000	0.000	0.000
136	R	138	SER	0	-0.100	-0.029	49.931	-0.001	-0.001	0.000	0.000	0.000	0.000
137	R	139	ILE	0	-0.017	0.013	44.201	0.000	0.000	0.000	0.000	0.000	0.000
138	R	140	PHE	0	-0.037	-0.028	42.621	0.000	0.000	0.000	0.000	0.000	0.000
139	R	141	SER	0	0.074	0.035	48.696	0.000	0.000	0.000	0.000	0.000	0.000
140	R	142	HIS	0	-0.043	-0.025	51.686	-0.001	-0.001	0.000	0.000	0.000	0.000
141	R	143	PHE	0	-0.007	-0.022	51.109	0.001	0.001	0.000	0.000	0.000	0.000
142	R	144	ARG	1	0.814	0.916	50.061	-0.035	-0.035	0.000	0.000	0.000	0.000
143	R	145	GLU	-1	-0.947	-0.980	50.392	0.039	0.039	0.000	0.000	0.000	0.000
144	R	146	TYR	0	-0.050	-0.109	49.675	0.003	0.003	0.000	0.000	0.000	0.000
145	R	147	GLU	-1	-0.975	-0.974	48.773	0.047	0.047	0.000	0.000	0.000	0.000
146	R	148	ILE	0	-0.010	-0.028	50.324	0.001	0.001	0.000	0.000	0.000	0.000
147	R	149	ALA	0	0.032	0.024	50.218	-0.001	-0.001	0.000	0.000	0.000	0.000
148	R	150	ILE	0	-0.016	-0.011	52.187	0.000	0.000	0.000	0.000	0.000	0.000
149	R	151	ARG	1	0.874	0.935	51.232	-0.051	-0.051	0.000	0.000	0.000	0.000
150	R	152	LYS	1	0.933	0.975	55.166	-0.037	-0.037	0.000	0.000	0.000	0.000
151	R	153	VAL	0	0.004	0.017	55.260	0.002	0.002	0.000	0.000	0.000	0.000
152	R	154	PRO	0	0.058	-0.001	58.405	-0.001	-0.001	0.000	0.000	0.000	0.000
153	R	155	GLY	0	-0.014	0.003	57.966	-0.001	-0.001	0.000	0.000	0.000	0.000
154	R	156	GLN	0	0.002	0.002	54.875	0.003	0.003	0.000	0.000	0.000	0.000
155	R	157	PHE	0	0.014	0.006	46.785	-0.001	-0.001	0.000	0.000	0.000	0.000
156	R	158	THR	0	-0.040	-0.014	51.162	0.001	0.001	0.000	0.000	0.000	0.000
157	R	159	PHE	0	0.033	-0.001	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
158	R	160	THR	0	-0.061	-0.012	53.594	-0.001	-0.001	0.000	0.000	0.000	0.000
159	R	161	HIS	0	0.035	0.009	49.693	0.000	0.000	0.000	0.000	0.000	0.000
160	R	162	LYS	1	0.886	0.949	54.212	-0.037	-0.037	0.000	0.000	0.000	0.000
161	R	163	LYS	1	0.938	0.986	50.146	-0.045	-0.045	0.000	0.000	0.000	0.000
162	R	164	VAL	0	-0.056	-0.037	54.482	-0.002	-0.002	0.000	0.000	0.000	0.000
163	R	165	LYS	1	0.932	0.963	54.571	-0.035	-0.035	0.000	0.000	0.000	0.000
164	R	166	HIS	0	0.042	0.033	56.533	0.000	0.000	0.000	0.000	0.000	0.000
165	R	167	GLU	-1	-0.714	-0.779	53.325	0.039	0.039	0.000	0.000	0.000	0.000
166	R	168	GLN	0	0.036	0.012	55.693	0.001	0.001	0.000	0.000	0.000	0.000
167	R	169	PHE	0	-0.021	0.009	55.415	-0.001	-0.001	0.000	0.000	0.000	0.000
168	R	170	SER	0	0.050	0.011	59.828	0.000	0.000	0.000	0.000	0.000	0.000
169	R	171	LEU	0	-0.066	-0.033	58.103	0.000	0.000	0.000	0.000	0.000	0.000
170	R	172	LEU	0	0.056	0.033	62.674	0.000	0.000	0.000	0.000	0.000	0.000
171	R	173	THR	0	0.042	0.017	64.974	0.001	0.001	0.000	0.000	0.000	0.000
172	R	174	SER	0	-0.006	-0.010	66.498	-0.001	-0.001	0.000	0.000	0.000	0.000
173	R	175	GLY	0	-0.014	-0.005	67.934	-0.001	-0.001	0.000	0.000	0.000	0.000
174	R	176	GLU	-1	-0.961	-0.986	67.145	0.031	0.031	0.000	0.000	0.000	0.000
175	R	177	VAL	0	-0.072	-0.022	61.837	0.001	0.001	0.000	0.000	0.000	0.000
176	R	178	GLY	0	0.048	0.022	63.856	-0.001	-0.001	0.000	0.000	0.000	0.000
177	R	179	GLU	-1	-0.886	-0.973	57.376	0.041	0.041	0.000	0.000	0.000	0.000
178	R	180	PHE	0	-0.045	-0.036	58.350	0.000	0.000	0.000	0.000	0.000	0.000
179	R	181	CYS	0	0.023	0.015	52.500	0.000	0.000	0.000	0.000	0.000	0.000
180	R	182	VAL	0	-0.044	-0.039	52.863	0.000	0.000	0.000	0.000	0.000	0.000
181	R	183	GLN	0	-0.037	-0.029	46.114	0.001	0.001	0.000	0.000	0.000	0.000
182	R	184	VAL	0	0.016	-0.018	48.480	-0.002	-0.002	0.000	0.000	0.000	0.000
183	R	185	LYS	1	0.961	0.991	43.096	-0.059	-0.059	0.000	0.000	0.000	0.000
184	R	186	PRO	0	0.002	0.012	44.976	-0.002	-0.002	0.000	0.000	0.000	0.000
185	R	187	SER	0	0.004	-0.016	45.391	0.003	0.003	0.000	0.000	0.000	0.000
186	R	188	VAL	0	0.039	0.010	46.415	-0.002	-0.002	0.000	0.000	0.000	0.000
187	R	189	ALA	0	-0.007	0.006	47.431	0.001	0.001	0.000	0.000	0.000	0.000
188	R	190	SER	0	-0.039	-0.011	48.638	0.001	0.001	0.000	0.000	0.000	0.000
189	R	191	ARG	1	0.921	0.963	42.628	-0.046	-0.046	0.000	0.000	0.000	0.000
190	R	192	SER	0	0.036	0.012	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
191	R	193	ASN	0	-0.058	-0.036	39.791	0.001	0.001	0.000	0.000	0.000	0.000
192	R	194	LYS	1	0.949	0.997	35.367	-0.093	-0.093	0.000	0.000	0.000	0.000
193	R	195	GLY	0	0.017	-0.005	40.020	-0.002	-0.002	0.000	0.000	0.000	0.000
194	R	196	MET	0	-0.066	-0.045	36.821	0.003	0.003	0.000	0.000	0.000	0.000
195	R	197	TRP	0	-0.021	-0.011	41.389	-0.004	-0.004	0.000	0.000	0.000	0.000
196	R	198	SER	0	0.028	0.039	43.167	0.002	0.002	0.000	0.000	0.000	0.000
197	R	199	LYS	1	0.980	0.991	44.862	-0.055	-0.055	0.000	0.000	0.000	0.000
198	R	200	GLU	-1	-0.857	-0.921	46.226	0.053	0.053	0.000	0.000	0.000	0.000
199	R	201	GLU	-1	-0.946	-0.956	49.336	0.045	0.045	0.000	0.000	0.000	0.000
200	R	203	ILE	0	-0.025	0.030	55.701	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:2:GLY)