FMO DATABASE

FMODB ID: 7MRQK

Calculation Name: 5M1X-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 5M1X

Chain ID: A

ChEMBL ID:

UniProt ID: P22336

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1233287.721195
FMO2-HF: Nuclear repulsion	1179048.802201
FMO2-HF: Total energy	-54238.918994
FMO2-MP2: Total energy	-54395.543812

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
0.664	2.433	-0.002	-0.84	-0.926	0.003

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.022

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	1	MET	0	0.055	-0.002	3.793	-0.812	0.746	0.000	-0.809	-0.749	0.003
4	A	1	MET	0	-0.086	0.109	5.190	0.330	0.330	0.000	0.000	0.000	0.000
5	A	2	SER	0	0.059	-0.071	4.853	0.519	0.672	-0.001	-0.016	-0.135	0.000
6	A	2	SER	0	-0.004	0.080	4.067	0.439	0.497	-0.001	-0.015	-0.042	0.000
7	A	3	SER	0	0.036	-0.081	5.619	0.232	0.232	0.000	0.000	0.000	0.000
8	A	3	SER	0	-0.012	0.071	9.647	0.107	0.107	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.018	-0.108	9.287	-0.220	-0.220	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.051	0.114	11.976	0.018	0.018	0.000	0.000	0.000	0.000
11	A	5	GLN	0	0.058	-0.117	11.795	0.124	0.124	0.000	0.000	0.000	0.000
12	A	5	GLN	0	-0.079	0.110	9.577	0.052	0.052	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.088	-0.116	13.015	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	6	LEU	0	-0.092	0.108	16.156	0.009	0.009	0.000	0.000	0.000	0.000
15	A	7	SER	0	-0.015	-0.079	16.547	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	7	SER	0	0.008	0.100	19.451	0.003	0.003	0.000	0.000	0.000	0.000
17	A	8	ARG	0	0.120	-0.084	17.948	0.041	0.041	0.000	0.000	0.000	0.000
18	A	8	ARG	1	0.804	1.038	15.921	0.205	0.205	0.000	0.000	0.000	0.000
19	A	9	GLY	0	-0.003	-0.089	19.550	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	10	ASP	0	0.097	0.038	22.636	0.021	0.021	0.000	0.000	0.000	0.000
21	A	10	ASP	-1	-0.815	-0.734	22.700	-0.243	-0.243	0.000	0.000	0.000	0.000
22	A	11	PHE	0	0.085	-0.105	24.371	0.007	0.007	0.000	0.000	0.000	0.000
23	A	11	PHE	0	-0.086	0.083	25.173	0.000	0.000	0.000	0.000	0.000	0.000
24	A	12	HIS	0	0.147	-0.072	26.707	0.010	0.010	0.000	0.000	0.000	0.000
25	A	12	HIS	0	-0.124	0.067	26.819	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	13	SER	0	0.007	-0.083	27.044	0.015	0.015	0.000	0.000	0.000	0.000
27	A	13	SER	0	-0.049	0.067	25.827	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	14	ILE	0	0.093	-0.076	28.398	0.007	0.007	0.000	0.000	0.000	0.000
29	A	14	ILE	0	-0.088	0.102	27.289	0.001	0.001	0.000	0.000	0.000	0.000
30	A	15	PHE	0	0.034	-0.089	30.252	0.004	0.004	0.000	0.000	0.000	0.000
31	A	15	PHE	0	-0.107	0.070	31.307	0.001	0.001	0.000	0.000	0.000	0.000
32	A	16	THR	0	0.048	-0.133	31.970	0.010	0.010	0.000	0.000	0.000	0.000
33	A	16	THR	0	-0.038	0.080	30.823	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	17	ASN	0	0.102	-0.061	31.385	0.009	0.009	0.000	0.000	0.000	0.000
35	A	17	ASN	0	-0.103	0.078	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	18	LYS	0	0.166	-0.072	32.797	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	18	LYS	1	0.724	0.982	36.522	0.105	0.105	0.000	0.000	0.000	0.000
38	A	19	GLN	0	0.154	-0.078	32.659	0.002	0.002	0.000	0.000	0.000	0.000
39	A	19	GLN	0	-0.124	0.075	30.233	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	20	ARG	0	0.038	-0.100	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	20	ARG	1	0.687	0.940	24.993	0.232	0.232	0.000	0.000	0.000	0.000
42	A	21	TYR	0	0.127	-0.085	30.588	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	21	TYR	0	-0.148	0.048	34.284	0.005	0.005	0.000	0.000	0.000	0.000
44	A	22	ASP	0	0.075	-0.076	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	22	ASP	-1	-0.942	-0.799	35.193	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	23	ASN	0	0.096	-0.071	31.644	0.004	0.004	0.000	0.000	0.000	0.000
47	A	23	ASN	0	-0.100	0.081	29.604	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	24	PRO	0	0.003	-0.088	29.059	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	25	THR	0	-0.042	-0.050	27.661	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	25	THR	0	-0.017	0.114	28.101	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	26	GLY	0	0.030	-0.081	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	27	GLY	0	-0.011	-0.001	21.920	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	28	VAL	0	0.099	-0.009	18.659	0.024	0.024	0.000	0.000	0.000	0.000
54	A	28	VAL	0	-0.093	0.112	16.914	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	29	TYR	0	0.054	-0.108	19.731	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	29	TYR	0	-0.086	0.048	22.125	0.010	0.010	0.000	0.000	0.000	0.000
57	A	30	GLN	0	0.162	-0.084	20.154	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	30	GLN	0	-0.148	0.071	17.420	0.011	0.011	0.000	0.000	0.000	0.000
59	A	31	VAL	0	0.091	-0.125	21.150	0.023	0.023	0.000	0.000	0.000	0.000
60	A	31	VAL	0	-0.109	0.133	24.058	0.003	0.003	0.000	0.000	0.000	0.000
61	A	32	TYR	0	0.158	-0.083	23.698	0.000	0.000	0.000	0.000	0.000	0.000
62	A	32	TYR	0	-0.092	0.103	23.951	0.001	0.001	0.000	0.000	0.000	0.000
63	A	33	ASN	0	0.057	-0.096	25.720	0.014	0.014	0.000	0.000	0.000	0.000
64	A	33	ASN	0	-0.085	0.048	29.729	0.003	0.003	0.000	0.000	0.000	0.000
65	A	34	THR	0	-0.027	-0.067	29.166	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	34	THR	0	0.009	0.094	28.492	0.004	0.004	0.000	0.000	0.000	0.000
67	A	35	ARG	0	0.058	-0.103	31.234	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	35	ARG	1	0.822	1.060	32.179	0.078	0.078	0.000	0.000	0.000	0.000
69	A	36	LYS	0	0.175	-0.024	34.468	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	36	LYS	1	0.810	1.007	37.488	0.055	0.055	0.000	0.000	0.000	0.000
71	A	37	SER	0	0.022	-0.033	37.715	0.002	0.002	0.000	0.000	0.000	0.000
72	A	37	SER	0	-0.078	0.033	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	38	ASP	0	0.107	-0.059	41.115	0.003	0.003	0.000	0.000	0.000	0.000
74	A	38	ASP	-1	-0.899	-0.833	44.374	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	39	GLY	0	-0.070	-0.190	40.868	0.000	0.000	0.000	0.000	0.000	0.000
76	A	40	ALA	0	0.147	0.054	41.771	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	40	ALA	0	-0.069	0.108	45.830	0.001	0.001	0.000	0.000	0.000	0.000
78	A	41	ASN	0	0.119	-0.069	44.494	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	41	ASN	0	-0.142	0.065	45.177	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	42	SER	0	0.087	-0.091	41.497	0.003	0.003	0.000	0.000	0.000	0.000
81	A	42	SER	0	0.004	0.084	41.486	0.000	0.000	0.000	0.000	0.000	0.000
82	A	43	ASN	0	0.032	-0.041	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	43	ASN	0	-0.055	0.085	41.663	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	44	ARG	0	0.100	-0.061	40.009	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	44	ARG	1	0.810	1.021	42.261	0.077	0.077	0.000	0.000	0.000	0.000
86	A	45	GLU	0	0.114	-0.134	38.300	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	45	GLU	-1	-1.008	-0.850	39.216	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	46	ASN	0	0.055	-0.071	35.053	0.008	0.008	0.000	0.000	0.000	0.000
89	A	46	ASN	0	-0.085	0.076	34.246	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	47	LEU	0	0.162	-0.076	34.663	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	47	LEU	0	-0.142	0.079	35.071	0.002	0.002	0.000	0.000	0.000	0.000
92	A	48	ILE	0	-0.030	-0.108	30.948	0.009	0.009	0.000	0.000	0.000	0.000
93	A	48	ILE	0	-0.053	0.113	28.433	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	49	MET	0	0.173	-0.086	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	49	MET	0	-0.202	0.065	28.768	0.002	0.002	0.000	0.000	0.000	0.000
96	A	50	ILE	0	0.041	-0.119	25.738	0.000	0.000	0.000	0.000	0.000	0.000
97	A	50	ILE	0	-0.055	0.138	25.280	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	51	SER	0	0.143	-0.067	23.014	0.017	0.017	0.000	0.000	0.000	0.000
99	A	51	SER	0	-0.041	0.068	21.699	0.006	0.006	0.000	0.000	0.000	0.000
100	A	52	ASP	0	0.050	-0.101	21.057	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	52	ASP	-1	-0.830	-0.769	21.773	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	53	GLY	0	-0.001	-0.117	18.907	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.043	-0.010	19.788	0.025	0.025	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.094	0.088	20.701	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	55	TYR	0	0.063	-0.108	22.596	0.021	0.021	0.000	0.000	0.000	0.000
106	A	55	TYR	0	-0.066	0.109	26.250	0.001	0.001	0.000	0.000	0.000	0.000
107	A	56	HIS	0	0.185	-0.035	24.743	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	56	HIS	0	-0.139	0.047	25.807	0.006	0.006	0.000	0.000	0.000	0.000
109	A	57	MET	0	0.053	-0.130	26.949	0.014	0.014	0.000	0.000	0.000	0.000
110	A	57	MET	0	-0.086	0.118	28.365	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	58	LYS	0	0.089	-0.090	29.733	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	58	LYS	1	0.888	1.052	33.330	0.081	0.081	0.000	0.000	0.000	0.000
113	A	59	ALA	0	0.124	-0.083	30.597	0.002	0.002	0.000	0.000	0.000	0.000
114	A	59	ALA	0	-0.069	0.108	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	60	LEU	0	0.078	-0.106	32.004	0.002	0.002	0.000	0.000	0.000	0.000
116	A	60	LEU	0	-0.114	0.094	36.311	0.001	0.001	0.000	0.000	0.000	0.000
117	A	61	LEU	0	0.129	-0.087	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	61	LEU	0	-0.141	0.097	29.852	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	62	ARG	0	0.082	-0.117	34.126	0.008	0.008	0.000	0.000	0.000	0.000
120	A	62	ARG	1	0.739	0.950	36.719	0.116	0.116	0.000	0.000	0.000	0.000
121	A	63	ASN	0	0.102	0.001	35.981	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	63	ASN	0	-0.165	0.000	37.516	0.005	0.005	0.000	0.000	0.000	0.000
123	A	64	GLN	0	0.161	-0.092	35.461	0.004	0.004	0.000	0.000	0.000	0.000
124	A	64	GLN	0	-0.073	0.098	33.782	0.009	0.009	0.000	0.000	0.000	0.000
125	A	65	ALA	0	0.079	-0.120	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	65	ALA	0	-0.079	0.114	31.927	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	66	ALA	0	0.106	-0.096	32.580	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	66	ALA	0	-0.068	0.111	36.715	0.002	0.002	0.000	0.000	0.000	0.000
129	A	67	SER	0	-0.013	-0.111	34.984	0.003	0.003	0.000	0.000	0.000	0.000
130	A	67	SER	0	-0.052	0.078	35.882	0.003	0.003	0.000	0.000	0.000	0.000
131	A	68	LYS	0	0.062	-0.097	31.258	0.006	0.006	0.000	0.000	0.000	0.000
132	A	68	LYS	1	0.761	0.994	29.164	0.205	0.205	0.000	0.000	0.000	0.000
133	A	69	PHE	0	0.128	-0.038	30.016	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	69	PHE	0	-0.094	0.069	29.072	0.001	0.001	0.000	0.000	0.000	0.000
135	A	70	GLN	0	0.062	-0.120	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	70	GLN	0	-0.149	0.057	35.134	0.007	0.007	0.000	0.000	0.000	0.000
137	A	71	SER	0	0.029	-0.074	33.144	0.006	0.006	0.000	0.000	0.000	0.000
138	A	71	SER	0	-0.048	0.058	32.614	0.000	0.000	0.000	0.000	0.000	0.000
139	A	72	MET	0	-0.017	-0.104	28.381	0.007	0.007	0.000	0.000	0.000	0.000
140	A	72	MET	0	-0.097	0.058	27.349	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	73	GLU	0	0.049	-0.092	28.030	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	73	GLU	-1	-1.020	-0.848	29.806	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	74	LEU	0	0.145	-0.068	26.344	0.003	0.003	0.000	0.000	0.000	0.000
144	A	74	LEU	0	-0.111	0.086	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	75	GLN	0	-0.004	-0.157	25.409	0.014	0.014	0.000	0.000	0.000	0.000
146	A	75	GLN	0	-0.131	0.072	25.871	0.013	0.013	0.000	0.000	0.000	0.000
147	A	76	ARG	0	0.130	-0.099	24.398	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	76	ARG	1	0.779	1.028	23.485	0.085	0.085	0.000	0.000	0.000	0.000
149	A	77	GLY	0	0.009	-0.103	20.487	0.009	0.009	0.000	0.000	0.000	0.000
150	A	78	ASP	0	0.078	0.002	19.302	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	78	ASP	-1	-0.807	-0.743	22.057	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	79	ILE	0	0.148	-0.065	18.354	0.036	0.036	0.000	0.000	0.000	0.000
153	A	79	ILE	0	-0.117	0.099	15.820	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	80	ILE	0	0.025	-0.105	19.842	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	80	ILE	0	-0.068	0.086	23.634	0.006	0.006	0.000	0.000	0.000	0.000
156	A	81	ARG	0	0.169	-0.085	21.461	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	81	ARG	1	0.797	1.036	18.146	0.460	0.460	0.000	0.000	0.000	0.000
158	A	82	VAL	0	0.092	-0.104	22.660	0.011	0.011	0.000	0.000	0.000	0.000
159	A	82	VAL	0	-0.071	0.127	25.628	0.003	0.003	0.000	0.000	0.000	0.000
160	A	83	ILE	0	0.029	-0.123	26.029	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	83	ILE	0	-0.115	0.107	24.927	0.001	0.001	0.000	0.000	0.000	0.000
162	A	84	ILE	0	0.131	-0.098	28.167	0.000	0.000	0.000	0.000	0.000	0.000
163	A	84	ILE	0	-0.083	0.100	31.812	0.001	0.001	0.000	0.000	0.000	0.000
164	A	85	ALA	0	0.063	-0.108	31.202	0.003	0.003	0.000	0.000	0.000	0.000
165	A	85	ALA	0	-0.050	0.096	30.552	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	86	GLU	0	0.047	-0.111	32.521	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	86	GLU	-1	-0.893	-0.793	36.307	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	87	PRO	0	-0.009	-0.101	33.093	0.001	0.001	0.000	0.000	0.000	0.000
169	A	88	ALA	0	0.125	0.013	34.974	0.004	0.004	0.000	0.000	0.000	0.000
170	A	88	ALA	0	-0.102	0.106	37.778	0.001	0.001	0.000	0.000	0.000	0.000
171	A	89	ILE	0	0.072	-0.104	37.310	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	89	ILE	0	-0.089	0.088	37.477	0.000	0.000	0.000	0.000	0.000	0.000
173	A	90	VAL	0	0.111	-0.071	39.484	0.002	0.002	0.000	0.000	0.000	0.000
174	A	90	VAL	0	-0.168	0.069	40.454	0.001	0.001	0.000	0.000	0.000	0.000
175	A	91	ARG	0	0.170	-0.078	42.218	0.001	0.001	0.000	0.000	0.000	0.000
176	A	91	ARG	1	0.801	1.017	41.297	0.071	0.071	0.000	0.000	0.000	0.000
177	A	92	GLU	0	0.050	-0.143	43.998	0.002	0.002	0.000	0.000	0.000	0.000
178	A	92	GLU	-1	-0.934	-0.813	45.790	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	93	ARG	0	0.019	-0.066	44.271	0.004	0.004	0.000	0.000	0.000	0.000
180	A	93	ARG	1	0.836	1.010	43.723	0.048	0.048	0.000	0.000	0.000	0.000
181	A	94	LYS	0	-0.003	-0.110	41.242	0.000	0.000	0.000	0.000	0.000	0.000
182	A	94	LYS	1	0.923	1.090	40.664	0.053	0.053	0.000	0.000	0.000	0.000
183	A	95	LYS	0	0.151	-0.033	38.438	0.001	0.001	0.000	0.000	0.000	0.000
184	A	95	LYS	1	0.813	1.000	38.894	0.066	0.066	0.000	0.000	0.000	0.000
185	A	96	TYR	0	0.084	-0.094	35.189	0.002	0.002	0.000	0.000	0.000	0.000
186	A	96	TYR	0	-0.096	0.100	34.509	0.001	0.001	0.000	0.000	0.000	0.000
187	A	97	VAL	0	0.063	-0.115	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	97	VAL	0	-0.108	0.083	35.074	0.001	0.001	0.000	0.000	0.000	0.000
189	A	98	LEU	0	0.141	-0.077	31.235	0.005	0.005	0.000	0.000	0.000	0.000
190	A	98	LEU	0	-0.056	0.115	28.716	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	99	LEU	0	0.019	-0.119	32.775	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	99	LEU	0	-0.067	0.103	36.210	0.002	0.002	0.000	0.000	0.000	0.000
193	A	100	VAL	0	0.131	-0.083	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	100	VAL	0	-0.111	0.083	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	101	ASP	0	0.123	-0.078	32.650	0.006	0.006	0.000	0.000	0.000	0.000
196	A	101	ASP	-1	-0.841	-0.749	34.772	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	102	ASP	0	0.099	-0.145	31.340	0.005	0.005	0.000	0.000	0.000	0.000
198	A	102	ASP	-1	-0.891	-0.766	31.058	-0.192	-0.192	0.000	0.000	0.000	0.000
199	A	103	PHE	0	0.055	-0.074	27.264	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	103	PHE	0	-0.094	0.074	26.034	0.002	0.002	0.000	0.000	0.000	0.000
201	A	104	GLU	0	0.064	-0.147	24.342	0.024	0.024	0.000	0.000	0.000	0.000
202	A	104	GLU	-1	-0.883	-0.772	23.539	-0.349	-0.349	0.000	0.000	0.000	0.000
203	A	105	LEU	0	0.121	-0.090	22.691	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	105	LEU	0	-0.100	0.105	21.308	0.007	0.007	0.000	0.000	0.000	0.000
205	A	106	VAL	0	0.016	-0.098	18.486	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	106	VAL	0	-0.125	0.068	16.363	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	107	GLN	0	0.109	-0.112	16.238	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	107	GLN	0	-0.074	0.111	12.955	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	108	SER	0	0.030	-0.071	17.663	0.018	0.018	0.000	0.000	0.000	0.000
210	A	108	SER	0	-0.067	0.048	20.536	0.013	0.013	0.000	0.000	0.000	0.000
211	A	109	ARG	0	-0.013	-0.103	18.077	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	109	ARG	1	0.850	1.031	19.078	0.177	0.177	0.000	0.000	0.000	0.000
213	A	110	ALA	0	0.130	-0.072	15.366	0.018	0.018	0.000	0.000	0.000	0.000
214	A	110	ALA	0	-0.057	0.086	14.944	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	111	ASP	0	0.082	-0.117	13.763	0.052	0.052	0.000	0.000	0.000	0.000
216	A	111	ASP	-1	-0.982	-0.838	12.619	-0.216	-0.216	0.000	0.000	0.000	0.000
217	A	112	MET	0	0.039	-0.084	15.121	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	112	MET	0	-0.138	0.085	18.948	0.003	0.003	0.000	0.000	0.000	0.000
219	A	113	VAL	0	0.052	-0.117	16.400	0.018	0.018	0.000	0.000	0.000	0.000
220	A	113	VAL	0	-0.031	0.116	14.336	0.005	0.005	0.000	0.000	0.000	0.000
221	A	114	ASN	0	0.086	-0.060	17.548	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	114	ASN	0	-0.109	0.060	15.312	0.010	0.010	0.000	0.000	0.000	0.000
223	A	115	GLN	0	0.119	-0.113	18.850	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	115	GLN	0	-0.127	0.090	18.603	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	116	THR	0	-0.010	-0.082	21.216	0.015	0.015	0.000	0.000	0.000	0.000
226	A	116	THR	0	-0.033	0.058	20.894	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	117	SER	0	0.147	-0.017	23.037	0.007	0.007	0.000	0.000	0.000	0.000
228	A	117	SER	0	-0.093	0.064	22.814	0.003	0.003	0.000	0.000	0.000	0.000
229	A	118	THR	0	-0.032	-0.114	24.335	0.010	0.010	0.000	0.000	0.000	0.000
230	A	118	THR	0	0.016	0.103	27.251	0.000	0.000	0.000	0.000	0.000	0.000
231	A	119	PHE	0	0.144	-0.054	28.050	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	119	PHE	0	-0.160	0.060	31.155	0.001	0.001	0.000	0.000	0.000	0.000
233	A	120	LEU	0	0.131	-0.096	30.258	0.009	0.009	0.000	0.000	0.000	0.000
234	A	120	LEU	0	-0.091	0.101	28.992	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	121	ASP	0	0.069	-0.117	31.068	0.003	0.003	0.000	0.000	0.000	0.000
236	A	121	ASP	-1	-0.910	-0.833	34.201	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	122	ASN	0	0.082	-0.081	33.914	0.004	0.004	0.000	0.000	0.000	0.000
238	A	122	ASN	0	-0.120	0.052	33.417	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	123	TYR	0	0.133	-0.047	31.706	0.008	0.008	0.000	0.000	0.000	0.000
240	A	123	TYR	0	-0.100	0.050	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	124	PHE	0	0.038	-0.105	33.096	0.005	0.005	0.000	0.000	0.000	0.000
242	A	124	PHE	0	-0.072	0.092	31.911	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	125	SER	0	0.057	-0.082	35.701	0.001	0.001	0.000	0.000	0.000	0.000
244	A	125	SER	0	-0.035	0.067	37.892	0.001	0.001	0.000	0.000	0.000	0.000
245	A	126	GLU	0	0.005	-0.171	36.269	0.004	0.004	0.000	0.000	0.000	0.000
246	A	126	GLU	-1	-0.932	-0.813	33.817	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	127	HIS	0	-0.102	-0.098	36.293	0.006	0.006	0.000	0.000	0.000	0.000
248	A	127	HIS	1	0.805	1.042	33.634	0.045	0.045	0.000	0.000	0.000	0.000
249	A	128	PRO	0	0.065	-0.094	37.659	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	129	ASN	0	0.017	0.005	40.408	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	129	ASN	0	-0.127	0.051	41.594	0.001	0.001	0.000	0.000	0.000	0.000
252	A	130	GLU	0	0.149	-0.079	36.200	0.000	0.000	0.000	0.000	0.000	0.000
253	A	130	GLU	-1	-0.901	-0.783	32.677	-0.074	-0.074	0.000	0.000	0.000	0.000
254	A	131	THR	0	-0.038	-0.079	36.057	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	131	THR	0	-0.049	0.059	35.194	0.001	0.001	0.000	0.000	0.000	0.000
256	A	132	LEU	0	-0.028	-0.092	36.807	0.009	0.009	0.000	0.000	0.000	0.000
257	A	132	LEU	0	0.050	0.050	35.074	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:-1:GLY)