FMO DATABASE

FMODB ID: 9G572

Calculation Name: 1TMF-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TMF

Chain ID: 1

ChEMBL ID:

UniProt ID: P08544

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	276
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3304736.729797
FMO2-HF: Nuclear repulsion	3197171.402381
FMO2-HF: Total energy	-107565.327416
FMO2-MP2: Total energy	-107878.108908

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(1:1:GLY)

Summations of interaction energy for fragment #1(1:1: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.
-12.918	-12.407	8.677	-5.059	-4.129	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.014

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	1	3	ASP	-1	-0.772	-0.860	3.859	0.277	1.300	-0.004	-0.396	-0.623	0.001
4	1	4	ASN	0	-0.060	-0.034	5.957	-0.096	-0.096	0.000	0.000	0.000	0.000
5	1	5	ALA	0	0.067	0.033	9.618	0.058	0.058	0.000	0.000	0.000	0.000
6	1	6	GLU	-1	-0.863	-0.925	11.005	-0.079	-0.079	0.000	0.000	0.000	0.000
7	1	7	LYS	1	0.761	0.865	9.439	0.044	0.044	0.000	0.000	0.000	0.000
8	1	8	GLY	0	0.008	0.020	14.580	0.023	0.023	0.000	0.000	0.000	0.000
9	1	9	LYS	1	0.890	0.924	13.162	-0.081	-0.081	0.000	0.000	0.000	0.000
10	1	10	VAL	0	0.038	0.030	8.293	0.030	0.030	0.000	0.000	0.000	0.000
11	1	11	SER	0	-0.043	-0.044	5.865	0.149	0.149	0.000	0.000	0.000	0.000
12	1	12	ASN	0	-0.097	-0.051	6.749	-0.103	-0.103	0.000	0.000	0.000	0.000
13	1	13	ASP	-1	-0.840	-0.921	4.254	0.345	0.563	-0.001	-0.026	-0.191	0.000
14	1	14	ASP	-1	-0.804	-0.901	7.716	-0.114	-0.114	0.000	0.000	0.000	0.000
15	1	15	ALA	0	-0.067	-0.026	8.524	-0.090	-0.090	0.000	0.000	0.000	0.000
16	1	16	SER	0	-0.138	-0.079	9.618	-0.016	-0.016	0.000	0.000	0.000	0.000
17	1	17	VAL	0	-0.010	-0.006	4.876	0.168	0.168	0.000	0.000	0.000	0.000
18	1	18	ASP	-1	-0.879	-0.922	1.925	-13.418	-14.181	8.683	-4.619	-3.301	-0.055
19	1	19	PHE	0	-0.082	-0.041	4.324	0.318	0.351	-0.001	-0.018	-0.014	0.000
20	1	20	VAL	0	-0.024	-0.018	7.808	0.166	0.166	0.000	0.000	0.000	0.000
21	1	21	ALA	0	-0.013	-0.012	11.318	-0.007	-0.007	0.000	0.000	0.000	0.000
22	1	22	GLU	-1	-0.936	-0.972	13.333	0.032	0.032	0.000	0.000	0.000	0.000
23	1	23	PRO	0	0.004	0.020	14.188	-0.024	-0.024	0.000	0.000	0.000	0.000
24	1	24	VAL	0	0.009	0.008	15.508	0.014	0.014	0.000	0.000	0.000	0.000
25	1	25	LYS	1	0.936	0.966	17.556	-0.005	-0.005	0.000	0.000	0.000	0.000
26	1	26	LEU	0	0.017	-0.001	19.548	0.008	0.008	0.000	0.000	0.000	0.000
27	1	27	PRO	0	-0.069	-0.025	23.054	-0.002	-0.002	0.000	0.000	0.000	0.000
28	1	28	GLH	0	0.010	-0.031	24.599	-0.005	-0.005	0.000	0.000	0.000	0.000
29	1	29	ASN	0	-0.013	-0.024	25.834	0.003	0.003	0.000	0.000	0.000	0.000
30	1	30	GLN	0	0.070	0.047	28.505	0.000	0.000	0.000	0.000	0.000	0.000
31	1	31	THR	0	0.027	0.049	24.038	0.001	0.001	0.000	0.000	0.000	0.000
32	1	32	ARG	1	0.875	0.928	26.462	0.012	0.012	0.000	0.000	0.000	0.000
33	1	33	VAL	0	0.037	0.005	28.435	0.004	0.004	0.000	0.000	0.000	0.000
34	1	34	ALA	0	0.063	0.054	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
35	1	35	PHE	0	-0.031	-0.015	32.067	0.001	0.001	0.000	0.000	0.000	0.000
36	1	36	PHE	0	-0.076	-0.032	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
37	1	37	TYR	0	0.002	-0.046	31.038	-0.002	-0.002	0.000	0.000	0.000	0.000
38	1	38	ASP	-1	-0.838	-0.923	35.668	-0.020	-0.020	0.000	0.000	0.000	0.000
39	1	39	ARG	0	-0.115	-0.059	33.264	0.001	0.001	0.000	0.000	0.000	0.000
40	1	40	ALA	0	-0.006	-0.003	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000
41	1	41	VAL	0	-0.037	-0.005	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
42	1	42	PRO	0	0.000	-0.003	41.754	0.002	0.002	0.000	0.000	0.000	0.000
43	1	43	ILE	0	-0.026	0.003	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
44	1	44	GLY	0	-0.001	-0.014	45.514	-0.001	-0.001	0.000	0.000	0.000	0.000
45	1	45	MET	0	-0.030	0.023	49.041	0.000	0.000	0.000	0.000	0.000	0.000
46	1	46	LEU	0	-0.020	0.007	52.725	0.000	0.000	0.000	0.000	0.000	0.000
47	1	47	ARG	0	-0.070	-0.047	55.683	-0.001	-0.001	0.000	0.000	0.000	0.000
48	1	48	PRO	0	-0.029	0.021	59.034	0.000	0.000	0.000	0.000	0.000	0.000
49	1	49	GLY	0	-0.022	-0.017	62.011	0.000	0.000	0.000	0.000	0.000	0.000
50	1	50	GLN	0	-0.072	-0.026	63.417	0.000	0.000	0.000	0.000	0.000	0.000
51	1	51	ASN	0	-0.112	-0.070	66.692	-0.001	-0.001	0.000	0.000	0.000	0.000
52	1	52	MET	0	0.059	0.044	66.506	0.000	0.000	0.000	0.000	0.000	0.000
53	1	53	GLU	-1	-0.937	-0.984	70.055	-0.011	-0.011	0.000	0.000	0.000	0.000
54	1	54	THR	0	-0.097	-0.060	71.378	0.000	0.000	0.000	0.000	0.000	0.000
55	1	55	THR	-1	-0.819	-0.917	69.844	-0.011	-0.011	0.000	0.000	0.000	0.000
56	1	56	PHE	0	0.040	0.030	60.526	0.000	0.000	0.000	0.000	0.000	0.000
57	1	57	ASN	0	-0.098	-0.064	65.211	0.000	0.000	0.000	0.000	0.000	0.000
58	1	58	TYR	0	-0.029	-0.040	58.266	0.000	0.000	0.000	0.000	0.000	0.000
59	1	59	GLN	0	-0.069	-0.038	61.951	0.000	0.000	0.000	0.000	0.000	0.000
60	1	60	GLU	-1	-0.904	-0.939	59.606	-0.019	-0.019	0.000	0.000	0.000	0.000
61	1	61	ASN	0	-0.039	-0.038	59.090	-0.001	-0.001	0.000	0.000	0.000	0.000
62	1	62	ASP	-1	-0.953	-0.979	56.843	-0.026	-0.026	0.000	0.000	0.000	0.000
63	1	63	TYR	0	-0.052	-0.021	53.611	-0.001	-0.001	0.000	0.000	0.000	0.000
64	1	64	ARG	0	-0.030	-0.036	53.492	0.000	0.000	0.000	0.000	0.000	0.000
65	1	65	LEU	0	0.047	0.038	54.689	0.001	0.001	0.000	0.000	0.000	0.000
66	1	66	ASN	0	-0.006	-0.009	56.600	0.001	0.001	0.000	0.000	0.000	0.000
67	1	67	CYM	-1	-0.797	-0.891	55.835	-0.017	-0.017	0.000	0.000	0.000	0.000
68	1	68	LEU	0	-0.018	-0.015	48.397	-0.001	-0.001	0.000	0.000	0.000	0.000
69	1	69	LEU	0	-0.026	-0.007	48.561	0.001	0.001	0.000	0.000	0.000	0.000
70	1	70	LEU	0	-0.029	-0.002	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
71	1	71	THR	-1	-0.790	-0.907	43.369	-0.026	-0.026	0.000	0.000	0.000	0.000
72	1	72	PRO	0	-0.018	-0.015	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
73	1	73	LEU	0	-0.076	-0.035	37.970	-0.003	-0.003	0.000	0.000	0.000	0.000
74	1	74	PRO	0	-0.008	-0.009	41.430	0.001	0.001	0.000	0.000	0.000	0.000
75	1	75	SER	-1	-0.732	-0.865	44.616	-0.023	-0.023	0.000	0.000	0.000	0.000
76	1	76	PHE	0	-0.063	-0.030	48.347	0.000	0.000	0.000	0.000	0.000	0.000
77	1	77	CYM	-1	-0.731	-0.813	51.207	-0.022	-0.022	0.000	0.000	0.000	0.000
78	1	78	PRO	0	-0.033	-0.012	52.774	-0.001	-0.001	0.000	0.000	0.000	0.000
79	1	79	ASP	-1	-0.866	-0.928	50.976	-0.026	-0.026	0.000	0.000	0.000	0.000
80	1	80	SER	0	0.028	-0.001	53.706	0.001	0.001	0.000	0.000	0.000	0.000
81	1	81	SER	0	-0.058	-0.014	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
82	1	82	SER	0	-0.121	-0.087	57.078	0.001	0.001	0.000	0.000	0.000	0.000
83	1	83	GLY	0	0.029	0.023	56.962	-0.001	-0.001	0.000	0.000	0.000	0.000
84	1	84	PRO	0	0.019	0.007	54.016	0.001	0.001	0.000	0.000	0.000	0.000
85	1	85	GLN	0	-0.055	-0.069	55.412	0.001	0.001	0.000	0.000	0.000	0.000
86	1	86	LYS	1	0.840	0.904	59.241	0.016	0.016	0.000	0.000	0.000	0.000
87	1	87	THR	0	0.062	0.021	61.160	0.000	0.000	0.000	0.000	0.000	0.000
88	1	88	LYS	1	0.761	0.896	59.139	0.018	0.018	0.000	0.000	0.000	0.000
89	1	89	ALA	0	0.128	0.081	57.497	-0.001	-0.001	0.000	0.000	0.000	0.000
90	1	90	PRO	0	-0.028	0.000	52.486	0.000	0.000	0.000	0.000	0.000	0.000
91	1	91	VAL	0	-0.013	-0.015	50.198	0.001	0.001	0.000	0.000	0.000	0.000
92	1	92	GLN	0	-0.066	-0.027	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
93	1	93	TRP	0	-0.048	-0.039	46.237	0.000	0.000	0.000	0.000	0.000	0.000
94	1	94	ARG	1	0.770	0.879	42.662	0.027	0.027	0.000	0.000	0.000	0.000
95	1	95	TRP	0	-0.073	-0.039	41.912	-0.003	-0.003	0.000	0.000	0.000	0.000
96	1	96	VAL	0	0.070	0.050	39.859	0.002	0.002	0.000	0.000	0.000	0.000
97	1	97	ARG	1	0.820	0.924	42.953	0.034	0.034	0.000	0.000	0.000	0.000
98	1	98	SER	0	0.019	-0.010	45.894	0.000	0.000	0.000	0.000	0.000	0.000
99	1	99	GLY	0	0.074	0.026	47.375	-0.001	-0.001	0.000	0.000	0.000	0.000
100	1	100	GLY	0	0.063	0.037	49.307	0.000	0.000	0.000	0.000	0.000	0.000
101	1	101	VAL	0	-0.050	-0.019	50.385	0.001	0.001	0.000	0.000	0.000	0.000
102	1	102	ASN	0	-0.045	-0.037	53.062	0.000	0.000	0.000	0.000	0.000	0.000
103	1	103	GLY	0	-0.003	-0.004	50.429	0.000	0.000	0.000	0.000	0.000	0.000
104	1	104	ALA	0	0.000	0.016	47.659	0.000	0.000	0.000	0.000	0.000	0.000
105	1	105	ASN	0	0.009	0.015	40.638	-0.005	-0.005	0.000	0.000	0.000	0.000
106	1	106	PHE	0	-0.017	-0.040	38.267	0.000	0.000	0.000	0.000	0.000	0.000
107	1	107	PRO	0	-0.104	-0.046	44.335	0.000	0.000	0.000	0.000	0.000	0.000
108	1	108	LEU	0	-0.001	0.001	42.654	0.001	0.001	0.000	0.000	0.000	0.000
109	1	109	MET	0	-0.076	-0.010	46.577	0.000	0.000	0.000	0.000	0.000	0.000
110	1	110	THR	-1	-0.748	-0.869	45.158	-0.031	-0.031	0.000	0.000	0.000	0.000
111	1	111	LYN	0	0.018	0.030	46.185	-0.002	-0.002	0.000	0.000	0.000	0.000
112	1	112	GLN	0	-0.035	-0.056	41.535	-0.002	-0.002	0.000	0.000	0.000	0.000
113	1	113	ASP	-1	-0.734	-0.843	38.751	-0.040	-0.040	0.000	0.000	0.000	0.000
114	1	114	TYR	-1	-0.918	-0.980	36.790	-0.055	-0.055	0.000	0.000	0.000	0.000
115	1	115	ALA	0	-0.022	-0.003	35.255	-0.004	-0.004	0.000	0.000	0.000	0.000
116	1	116	PHE	0	0.006	-0.007	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
117	1	117	LEU	0	-0.024	0.005	34.228	-0.002	-0.002	0.000	0.000	0.000	0.000
118	1	118	CYM	-1	-0.907	-0.940	31.256	-0.076	-0.076	0.000	0.000	0.000	0.000
119	1	119	PHE	0	0.008	0.006	25.830	-0.008	-0.008	0.000	0.000	0.000	0.000
120	1	120	SER	0	0.056	0.033	30.834	0.006	0.006	0.000	0.000	0.000	0.000
121	1	121	PRO	0	-0.046	-0.008	25.828	0.000	0.000	0.000	0.000	0.000	0.000
122	1	122	PHE	0	-0.050	-0.053	27.050	0.001	0.001	0.000	0.000	0.000	0.000
123	1	123	THR	0	-0.044	-0.013	29.583	-0.002	-0.002	0.000	0.000	0.000	0.000
124	1	124	PHE	0	-0.009	-0.022	32.039	0.002	0.002	0.000	0.000	0.000	0.000
125	1	125	TYR	0	0.022	0.015	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
126	1	126	LYS	1	0.808	0.908	35.656	0.012	0.012	0.000	0.000	0.000	0.000
127	1	127	CYM	-1	-0.837	-0.868	37.545	-0.023	-0.023	0.000	0.000	0.000	0.000
128	1	128	ASP	-1	-0.834	-0.932	40.214	-0.010	-0.010	0.000	0.000	0.000	0.000
129	1	129	LEU	0	0.053	0.043	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
130	1	130	GLU	-1	-0.809	-0.898	44.589	-0.017	-0.017	0.000	0.000	0.000	0.000
131	1	131	VAL	0	-0.014	-0.007	45.953	-0.002	-0.002	0.000	0.000	0.000	0.000
132	1	132	THR	0	-0.026	-0.032	48.028	0.001	0.001	0.000	0.000	0.000	0.000
133	1	133	VAL	0	-0.011	-0.001	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
134	1	134	SER	-1	-0.760	-0.879	51.533	-0.022	-0.022	0.000	0.000	0.000	0.000
135	1	135	ALA	0	0.025	0.007	53.574	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	136	LEU	0	-0.002	0.000	53.162	0.000	0.000	0.000	0.000	0.000	0.000
137	1	137	GLY	0	-0.008	0.016	56.627	0.000	0.000	0.000	0.000	0.000	0.000
138	1	138	THR	0	-0.108	-0.078	60.235	0.000	0.000	0.000	0.000	0.000	0.000
139	1	139	ASP	-1	-0.947	-0.954	62.957	-0.016	-0.016	0.000	0.000	0.000	0.000
140	1	140	THR	0	-0.068	-0.047	64.841	0.000	0.000	0.000	0.000	0.000	0.000
141	1	141	VAL	0	0.000	0.011	61.566	0.000	0.000	0.000	0.000	0.000	0.000
142	1	142	ALA	0	-0.142	-0.091	64.524	0.001	0.001	0.000	0.000	0.000	0.000
143	1	143	SER	-1	-0.790	-0.885	61.028	-0.015	-0.015	0.000	0.000	0.000	0.000
144	1	144	VAL	0	-0.031	-0.032	62.878	0.001	0.001	0.000	0.000	0.000	0.000
145	1	145	LEU	0	0.013	0.014	55.645	-0.001	-0.001	0.000	0.000	0.000	0.000
146	1	146	ARG	0	-0.014	0.001	59.334	0.000	0.000	0.000	0.000	0.000	0.000
147	1	147	TRP	0	0.007	-0.022	50.873	0.000	0.000	0.000	0.000	0.000	0.000
148	1	148	ALA	0	0.008	0.018	56.011	0.001	0.001	0.000	0.000	0.000	0.000
149	1	149	PRO	0	-0.048	-0.025	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
150	1	150	THR	-1	-0.756	-0.870	48.479	-0.016	-0.016	0.000	0.000	0.000	0.000
151	1	151	GLY	0	-0.088	-0.031	51.736	0.000	0.000	0.000	0.000	0.000	0.000
152	1	152	ALA	0	-0.076	-0.036	53.377	0.001	0.001	0.000	0.000	0.000	0.000
153	1	153	PRO	0	-0.052	-0.047	56.712	-0.001	-0.001	0.000	0.000	0.000	0.000
154	1	154	ALA	0	0.049	0.028	56.158	0.000	0.000	0.000	0.000	0.000	0.000
155	1	155	ASP	-1	-0.799	-0.851	57.683	-0.014	-0.014	0.000	0.000	0.000	0.000
156	1	156	VAL	0	-0.025	-0.012	61.128	0.001	0.001	0.000	0.000	0.000	0.000
157	1	157	THR	0	-0.027	-0.004	64.026	0.000	0.000	0.000	0.000	0.000	0.000
158	1	158	ASP	-1	-1.021	-1.026	66.477	-0.010	-0.010	0.000	0.000	0.000	0.000
159	1	159	GLN	0	-0.025	-0.016	69.687	0.000	0.000	0.000	0.000	0.000	0.000
160	1	160	LEU	0	0.052	0.055	71.809	0.001	0.001	0.000	0.000	0.000	0.000
161	1	161	ILE	0	-0.103	-0.059	73.339	0.000	0.000	0.000	0.000	0.000	0.000
162	1	162	GLY	0	-0.025	-0.021	75.477	0.000	0.000	0.000	0.000	0.000	0.000
163	1	163	TYR	0	-0.103	-0.050	76.792	0.000	0.000	0.000	0.000	0.000	0.000
164	1	164	THR	0	0.026	0.010	71.664	0.000	0.000	0.000	0.000	0.000	0.000
165	1	165	PRO	0	-0.006	-0.001	68.409	0.000	0.000	0.000	0.000	0.000	0.000
166	1	166	SER	-1	-0.725	-0.838	67.622	-0.012	-0.012	0.000	0.000	0.000	0.000
167	1	167	LEU	0	-0.074	-0.031	62.400	0.000	0.000	0.000	0.000	0.000	0.000
168	1	168	GLY	0	0.101	0.051	64.661	0.000	0.000	0.000	0.000	0.000	0.000
169	1	169	GLU	-1	-0.967	-0.987	67.363	-0.009	-0.009	0.000	0.000	0.000	0.000
170	1	170	THR	-1	-0.590	-0.776	63.852	-0.009	-0.009	0.000	0.000	0.000	0.000
171	1	171	ARG	1	0.669	0.814	63.972	0.007	0.007	0.000	0.000	0.000	0.000
172	1	172	ASN	0	-0.121	-0.067	58.663	0.001	0.001	0.000	0.000	0.000	0.000
173	1	173	PRO	0	-0.076	-0.039	56.167	0.000	0.000	0.000	0.000	0.000	0.000
174	1	174	HIS	-1	-0.854	-0.928	58.913	-0.011	-0.011	0.000	0.000	0.000	0.000
175	1	175	MET	0	-0.051	-0.014	55.597	0.000	0.000	0.000	0.000	0.000	0.000
176	1	176	TRP	0	0.042	0.033	60.219	0.000	0.000	0.000	0.000	0.000	0.000
177	1	177	LEU	0	-0.078	-0.022	59.987	0.000	0.000	0.000	0.000	0.000	0.000
178	1	178	VAL	0	-0.030	-0.012	63.028	0.000	0.000	0.000	0.000	0.000	0.000
179	1	179	GLY	0	0.000	0.006	65.792	0.001	0.001	0.000	0.000	0.000	0.000
180	1	180	ALA	0	-0.011	-0.006	65.803	0.000	0.000	0.000	0.000	0.000	0.000
181	1	181	GLY	0	-0.067	-0.040	65.426	0.000	0.000	0.000	0.000	0.000	0.000
182	1	182	ASN	0	-0.067	-0.037	61.964	0.000	0.000	0.000	0.000	0.000	0.000
183	1	183	SER	0	0.010	-0.006	60.496	0.000	0.000	0.000	0.000	0.000	0.000
184	1	184	GLN	0	-0.040	-0.018	53.372	0.000	0.000	0.000	0.000	0.000	0.000
185	1	185	VAL	0	-0.028	-0.015	55.760	0.001	0.001	0.000	0.000	0.000	0.000
186	1	186	SER	-1	-0.771	-0.867	51.216	-0.019	-0.019	0.000	0.000	0.000	0.000
187	1	187	PHE	0	-0.077	-0.052	51.515	0.001	0.001	0.000	0.000	0.000	0.000
188	1	188	VAL	0	-0.030	-0.017	46.946	-0.001	-0.001	0.000	0.000	0.000	0.000
189	1	189	VAL	0	0.005	0.023	48.057	0.001	0.001	0.000	0.000	0.000	0.000
190	1	190	PRO	0	-0.019	-0.011	47.027	0.000	0.000	0.000	0.000	0.000	0.000
191	1	191	TYR	0	-0.019	-0.036	40.953	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	192	ASN	0	-0.011	-0.018	45.729	0.001	0.001	0.000	0.000	0.000	0.000
193	1	193	SER	0	0.048	0.030	44.997	0.001	0.001	0.000	0.000	0.000	0.000
194	1	194	PRO	0	-0.040	-0.027	46.332	0.001	0.001	0.000	0.000	0.000	0.000
195	1	195	LEU	0	-0.006	0.012	42.481	0.001	0.001	0.000	0.000	0.000	0.000
196	1	196	SER	0	-0.024	-0.020	40.728	0.000	0.000	0.000	0.000	0.000	0.000
197	1	197	VAL	0	-0.111	-0.050	36.030	0.001	0.001	0.000	0.000	0.000	0.000
198	1	198	LEU	0	0.082	0.057	38.626	0.000	0.000	0.000	0.000	0.000	0.000
199	1	199	PRO	0	-0.015	-0.015	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	200	ALA	0	0.067	0.043	33.976	0.000	0.000	0.000	0.000	0.000	0.000
201	1	201	ALA	0	-0.022	-0.024	33.571	-0.005	-0.005	0.000	0.000	0.000	0.000
202	1	202	TRP	0	-0.019	0.031	35.627	0.001	0.001	0.000	0.000	0.000	0.000
203	1	203	PHE	0	-0.017	-0.001	37.424	0.001	0.001	0.000	0.000	0.000	0.000
204	1	204	ASN	0	-0.022	-0.013	37.880	0.000	0.000	0.000	0.000	0.000	0.000
205	1	205	GLY	0	-0.023	-0.017	40.105	0.002	0.002	0.000	0.000	0.000	0.000
206	1	206	TRP	0	0.030	0.011	43.726	-0.002	-0.002	0.000	0.000	0.000	0.000
207	1	207	SER	0	0.016	0.016	47.370	0.001	0.001	0.000	0.000	0.000	0.000
208	1	208	ASP	-1	-0.874	-0.936	49.856	-0.010	-0.010	0.000	0.000	0.000	0.000
209	1	209	PHE	0	-0.048	-0.027	50.623	-0.001	-0.001	0.000	0.000	0.000	0.000
210	1	210	GLY	0	-0.049	-0.023	50.034	0.000	0.000	0.000	0.000	0.000	0.000
211	1	211	ASN	0	-0.017	-0.024	51.093	-0.001	-0.001	0.000	0.000	0.000	0.000
212	1	212	THR	0	-0.011	0.004	50.951	0.000	0.000	0.000	0.000	0.000	0.000
213	1	213	LYS	1	0.848	0.912	51.155	0.018	0.018	0.000	0.000	0.000	0.000
214	1	214	ASP	-1	-0.736	-0.865	47.911	-0.022	-0.022	0.000	0.000	0.000	0.000
215	1	215	PHE	0	-0.022	-0.004	41.495	-0.001	-0.001	0.000	0.000	0.000	0.000
216	1	216	GLY	0	0.051	0.016	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
217	1	217	VAL	0	0.013	0.013	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
218	1	218	ALA	0	-0.042	-0.028	42.341	0.001	0.001	0.000	0.000	0.000	0.000
219	1	219	PRO	0	-0.018	-0.019	44.356	0.000	0.000	0.000	0.000	0.000	0.000
220	1	220	ASN	0	-0.013	0.000	47.023	0.001	0.001	0.000	0.000	0.000	0.000
221	1	221	ALA	0	-0.028	-0.006	42.919	0.001	0.001	0.000	0.000	0.000	0.000
222	1	222	ASH	0	0.065	0.014	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
223	1	223	PHE	0	-0.041	-0.053	42.243	0.001	0.001	0.000	0.000	0.000	0.000
224	1	224	GLY	0	-0.007	-0.017	47.700	0.002	0.002	0.000	0.000	0.000	0.000
225	1	225	ARG	0	-0.037	0.000	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
226	1	226	LEU	0	0.011	0.010	51.931	0.001	0.001	0.000	0.000	0.000	0.000
227	1	227	TRP	0	0.025	0.002	55.337	-0.001	-0.001	0.000	0.000	0.000	0.000
228	1	228	ILE	0	0.003	-0.005	57.669	0.000	0.000	0.000	0.000	0.000	0.000
229	1	229	GLN	0	-0.071	-0.046	60.258	-0.001	-0.001	0.000	0.000	0.000	0.000
230	1	230	GLY	0	0.039	0.012	63.814	0.000	0.000	0.000	0.000	0.000	0.000
231	1	231	ASN	0	-0.227	-0.125	64.669	0.001	0.001	0.000	0.000	0.000	0.000
232	1	232	THR	-1	-0.665	-0.832	59.886	-0.017	-0.017	0.000	0.000	0.000	0.000
233	1	233	SER	-1	-0.717	-0.853	58.263	-0.019	-0.019	0.000	0.000	0.000	0.000
234	1	234	ALA	0	-0.095	-0.065	54.694	0.000	0.000	0.000	0.000	0.000	0.000
235	1	235	SER	-1	-0.752	-0.855	49.627	-0.028	-0.028	0.000	0.000	0.000	0.000
236	1	236	VAL	0	0.009	0.003	48.597	0.001	0.001	0.000	0.000	0.000	0.000
237	1	237	ARG	1	0.657	0.796	45.487	0.024	0.024	0.000	0.000	0.000	0.000
238	1	238	ILE	0	0.043	0.022	42.763	0.002	0.002	0.000	0.000	0.000	0.000
239	1	239	ARG	0	-0.038	-0.023	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
240	1	240	TYR	0	0.004	-0.043	38.248	0.003	0.003	0.000	0.000	0.000	0.000
241	1	241	LYS	1	0.816	0.921	38.823	0.019	0.019	0.000	0.000	0.000	0.000
242	1	242	LYS	1	0.741	0.844	37.917	0.012	0.012	0.000	0.000	0.000	0.000
243	1	243	MET	0	-0.027	0.021	34.585	0.000	0.000	0.000	0.000	0.000	0.000
244	1	244	LYS	1	0.889	0.935	33.004	0.006	0.006	0.000	0.000	0.000	0.000
245	1	245	VAL	0	0.025	0.014	28.955	0.000	0.000	0.000	0.000	0.000	0.000
246	1	246	PHE	0	-0.040	-0.037	30.231	0.005	0.005	0.000	0.000	0.000	0.000
247	1	247	CYS	0	0.012	-0.005	27.612	-0.001	-0.001	0.000	0.000	0.000	0.000
248	1	248	PRO	0	0.019	0.027	23.510	-0.001	-0.001	0.000	0.000	0.000	0.000
249	1	249	ARG	1	0.845	0.924	25.576	0.056	0.056	0.000	0.000	0.000	0.000
250	1	250	PRO	0	-0.019	-0.012	24.074	-0.003	-0.003	0.000	0.000	0.000	0.000
251	1	251	THR	0	-0.012	-0.034	25.412	0.009	0.009	0.000	0.000	0.000	0.000
252	1	252	LEU	0	-0.007	0.019	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
253	1	253	PHE	0	-0.049	-0.029	27.052	-0.007	-0.007	0.000	0.000	0.000	0.000
254	1	254	PHE	0	0.031	0.022	27.780	0.005	0.005	0.000	0.000	0.000	0.000
255	1	255	PRO	0	-0.007	-0.007	28.430	-0.007	-0.007	0.000	0.000	0.000	0.000
256	1	256	TRP	0	-0.005	-0.005	24.167	-0.008	-0.008	0.000	0.000	0.000	0.000
257	1	257	PRO	0	-0.005	-0.009	26.433	0.007	0.007	0.000	0.000	0.000	0.000
258	1	258	THR	0	0.017	0.017	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
259	1	259	PRO	0	-0.026	-0.004	28.596	-0.001	-0.001	0.000	0.000	0.000	0.000
260	1	260	THR	0	0.012	0.005	27.315	0.002	0.002	0.000	0.000	0.000	0.000
261	1	261	THR	0	-0.026	-0.024	24.006	-0.005	-0.005	0.000	0.000	0.000	0.000
262	1	262	THR	0	0.013	0.010	20.133	0.005	0.005	0.000	0.000	0.000	0.000
263	1	263	LYS	1	0.890	0.955	16.152	0.329	0.329	0.000	0.000	0.000	0.000
264	1	264	ILE	0	0.082	0.022	15.278	-0.019	-0.019	0.000	0.000	0.000	0.000
265	1	265	ASN	0	0.019	0.036	16.580	-0.023	-0.023	0.000	0.000	0.000	0.000
266	1	266	ALA	0	-0.016	-0.027	39.373	0.000	0.000	0.000	0.000	0.000	0.000
267	1	267	ASP	-1	-0.947	-0.980	41.337	-0.044	-0.044	0.000	0.000	0.000	0.000
268	1	268	ASN	0	-0.014	0.003	40.257	0.003	0.003	0.000	0.000	0.000	0.000
269	1	269	PRO	0	0.002	0.008	40.017	-0.002	-0.002	0.000	0.000	0.000	0.000
270	1	270	VAL	0	-0.020	-0.011	38.102	-0.003	-0.003	0.000	0.000	0.000	0.000
271	1	271	PRO	0	-0.027	-0.021	33.088	0.002	0.002	0.000	0.000	0.000	0.000
272	1	272	ILE	0	-0.019	-0.008	31.840	-0.001	-0.001	0.000	0.000	0.000	0.000
273	1	273	LEU	0	-0.013	-0.032	29.400	-0.004	-0.004	0.000	0.000	0.000	0.000
274	1	274	GLU	-1	-0.948	-0.948	27.950	-0.107	-0.107	0.000	0.000	0.000	0.000
275	1	275	LEU	0	-0.035	-0.023	23.128	-0.001	-0.001	0.000	0.000	0.000	0.000
276	1	276	GLU	-1	-0.964	-0.969	20.148	-0.173	-0.173	0.000	0.000	0.000	0.000

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