FMO DATABASE

FMODB ID: 8597Y

Calculation Name: 1K0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K0F

Chain ID: A

ChEMBL ID:

UniProt ID: P96116

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3790378.218674
FMO2-HF: Nuclear repulsion	3684645.212777
FMO2-HF: Total energy	-105733.005896
FMO2-MP2: Total energy	-106045.019147

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:32:GLY)

Summations of interaction energy for fragment #1(A:32: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.
-1.479	0.331	0.003	-0.959	-0.854	0.005

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.018

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	34	PRO	0	0.051	0.039	3.799	-1.041	0.606	-0.007	-0.913	-0.727	0.005
4	A	35	LEU	0	-0.031	-0.005	6.572	0.602	0.602	0.000	0.000	0.000	0.000
5	A	36	VAL	0	0.017	0.013	8.857	0.151	0.151	0.000	0.000	0.000	0.000
6	A	37	VAL	0	-0.017	-0.027	12.270	0.090	0.090	0.000	0.000	0.000	0.000
7	A	38	THR	0	0.030	0.007	15.111	0.007	0.007	0.000	0.000	0.000	0.000
8	A	39	THR	0	-0.016	-0.018	18.524	0.015	0.015	0.000	0.000	0.000	0.000
9	A	40	ILE	0	0.054	0.033	21.911	0.011	0.011	0.000	0.000	0.000	0.000
10	A	41	GLY	0	0.031	0.005	22.115	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	42	MET	0	0.054	0.014	22.518	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	43	ILE	0	-0.027	0.003	19.844	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	44	ALA	0	0.047	0.028	18.368	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	45	ASP	-1	-0.810	-0.899	18.659	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.048	0.034	20.434	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	47	VAL	0	0.011	0.000	14.609	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	48	LYS	1	0.883	0.934	15.911	0.214	0.214	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.054	-0.035	16.650	0.014	0.014	0.000	0.000	0.000	0.000
19	A	50	ILE	0	0.011	0.014	16.800	0.014	0.014	0.000	0.000	0.000	0.000
20	A	51	ALA	0	0.030	0.005	12.307	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	52	GLN	0	-0.023	-0.009	12.604	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	53	GLY	0	-0.012	-0.002	10.814	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	54	ASP	-1	-0.811	-0.918	8.400	-0.803	-0.803	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.004	-0.016	7.722	-0.502	-0.502	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.028	-0.002	3.423	1.124	1.287	0.010	-0.046	-0.127	0.000
26	A	57	LEU	0	-0.011	-0.006	8.627	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.893	0.964	12.298	0.351	0.351	0.000	0.000	0.000	0.000
28	A	59	GLY	0	-0.010	-0.008	14.658	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.071	-0.050	17.862	0.035	0.035	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.025	0.022	20.193	0.026	0.026	0.000	0.000	0.000	0.000
31	A	62	GLY	0	0.007	0.008	23.622	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	63	PRO	0	0.031	0.000	24.352	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.004	-0.006	27.568	0.004	0.004	0.000	0.000	0.000	0.000
34	A	65	VAL	0	-0.057	-0.007	26.169	0.004	0.004	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.761	-0.870	29.027	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	67	PRO	0	0.019	-0.032	27.764	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	68	HIS	1	0.774	0.903	29.073	0.124	0.124	0.000	0.000	0.000	0.000
38	A	69	LEU	0	-0.026	-0.018	32.023	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	70	TYR	0	0.007	0.005	23.319	0.009	0.009	0.000	0.000	0.000	0.000
40	A	71	THR	0	-0.032	-0.024	27.527	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.039	-0.021	22.229	0.001	0.001	0.000	0.000	0.000	0.000
42	A	73	THR	0	0.008	-0.017	22.764	0.011	0.011	0.000	0.000	0.000	0.000
43	A	74	ALA	0	0.040	0.012	22.624	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.102	0.058	19.061	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.829	-0.880	18.086	-0.224	-0.224	0.000	0.000	0.000	0.000
46	A	77	VAL	0	0.003	-0.017	18.247	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.904	-0.945	15.758	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	79	TRP	0	0.008	-0.017	11.433	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.046	-0.028	13.686	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	81	GLY	0	0.038	0.022	15.293	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	82	ASN	0	-0.072	-0.041	10.621	0.033	0.033	0.000	0.000	0.000	0.000
52	A	83	ALA	0	-0.035	-0.004	10.584	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.828	-0.902	7.938	-2.295	-2.295	0.000	0.000	0.000	0.000
54	A	85	LEU	0	-0.069	-0.049	11.290	0.127	0.127	0.000	0.000	0.000	0.000
55	A	86	ILE	0	-0.003	0.015	14.214	0.019	0.019	0.000	0.000	0.000	0.000
56	A	87	LEU	0	-0.056	-0.044	17.128	0.028	0.028	0.000	0.000	0.000	0.000
57	A	88	TYR	0	0.017	-0.007	19.605	0.019	0.019	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.026	0.027	23.117	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.035	0.023	26.551	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	91	LEU	0	-0.085	-0.040	28.657	0.008	0.008	0.000	0.000	0.000	0.000
61	A	92	HIS	0	-0.005	-0.012	31.681	0.005	0.005	0.000	0.000	0.000	0.000
62	A	93	LEU	0	0.003	0.024	28.030	0.009	0.009	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.740	-0.862	25.667	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	95	THR	0	-0.020	-0.037	29.062	0.001	0.001	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.897	0.975	30.754	0.118	0.118	0.000	0.000	0.000	0.000
66	A	97	MET	0	0.029	0.019	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.021	0.021	26.466	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.829	-0.880	27.600	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.047	0.006	22.507	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.033	0.005	21.039	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.070	-0.058	23.424	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	103	LYS	1	0.842	0.907	24.418	0.168	0.168	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.028	0.019	18.065	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.882	0.941	19.473	0.278	0.278	0.000	0.000	0.000	0.000
75	A	106	GLY	0	-0.033	-0.006	20.951	0.022	0.022	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.030	-0.012	17.665	0.005	0.005	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.843	0.915	13.766	0.551	0.551	0.000	0.000	0.000	0.000
78	A	109	LEU	0	-0.003	0.011	14.029	0.088	0.088	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.018	0.014	16.938	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	111	VAL	0	-0.026	-0.021	19.835	0.039	0.039	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.019	0.026	22.022	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	113	VAL	0	0.006	-0.023	21.961	0.014	0.014	0.000	0.000	0.000	0.000
83	A	114	SER	0	0.070	0.023	24.878	0.005	0.005	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.847	-0.887	28.301	-0.178	-0.178	0.000	0.000	0.000	0.000
85	A	116	THR	0	-0.057	-0.051	26.495	0.006	0.006	0.000	0.000	0.000	0.000
86	A	117	ILE	0	-0.018	-0.003	29.766	0.006	0.006	0.000	0.000	0.000	0.000
87	A	118	PRO	0	0.025	0.006	32.783	0.005	0.005	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.041	0.013	35.829	0.007	0.007	0.000	0.000	0.000	0.000
89	A	120	SER	0	0.008	0.019	37.509	0.003	0.003	0.000	0.000	0.000	0.000
90	A	121	GLN	0	-0.004	-0.007	36.812	0.000	0.000	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.812	0.928	32.827	0.178	0.178	0.000	0.000	0.000	0.000
92	A	123	LEU	0	0.019	0.018	38.019	0.005	0.005	0.000	0.000	0.000	0.000
93	A	124	SER	0	0.003	-0.027	39.785	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.011	-0.025	40.445	0.002	0.002	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.851	-0.917	43.831	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	127	GLU	-1	-1.018	-1.006	44.961	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.042	-0.007	43.715	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	129	GLU	-1	-0.899	-0.945	38.041	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	130	PHE	0	0.003	0.000	36.679	0.000	0.000	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.776	-0.880	36.440	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	132	PRO	0	0.050	0.032	32.588	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	133	HIS	1	0.752	0.892	32.167	0.113	0.113	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.051	0.016	30.792	0.006	0.006	0.000	0.000	0.000	0.000
104	A	135	TRP	0	-0.054	-0.004	29.341	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	136	PHE	0	0.008	0.006	31.225	0.003	0.003	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.842	-0.920	34.235	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.019	-0.003	31.582	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	139	LYS	1	0.952	0.988	32.169	0.108	0.108	0.000	0.000	0.000	0.000
109	A	140	LEU	0	-0.027	-0.006	33.531	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	141	TRP	0	0.021	0.020	25.455	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	142	SER	0	0.032	0.001	28.262	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	143	TYR	0	-0.090	-0.034	27.766	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.072	0.018	26.352	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	145	VAL	0	0.005	0.004	23.405	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	146	LYS	1	0.894	0.948	22.935	0.239	0.239	0.000	0.000	0.000	0.000
116	A	147	ALA	0	-0.003	0.008	23.107	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	148	VAL	0	0.009	0.015	18.541	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.030	-0.034	18.603	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.820	-0.909	18.568	-0.402	-0.402	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.041	-0.030	17.877	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.003	-0.001	13.516	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	153	CYS	0	-0.056	-0.008	14.060	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	154	LYS	1	0.867	0.922	15.197	0.423	0.423	0.000	0.000	0.000	0.000
124	A	155	LEU	0	-0.019	0.005	10.062	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	156	LEU	0	-0.047	-0.021	7.549	-0.252	-0.252	0.000	0.000	0.000	0.000
126	A	157	PRO	0	0.076	0.055	11.608	0.138	0.138	0.000	0.000	0.000	0.000
127	A	158	GLY	0	-0.022	-0.004	12.401	0.121	0.121	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.834	0.913	9.993	0.818	0.818	0.000	0.000	0.000	0.000
129	A	160	THR	0	0.042	0.001	13.656	0.071	0.071	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.956	0.999	17.246	0.347	0.347	0.000	0.000	0.000	0.000
131	A	162	GLU	-1	-0.829	-0.915	14.086	-0.482	-0.482	0.000	0.000	0.000	0.000
132	A	163	PHE	0	-0.007	-0.005	11.480	0.020	0.020	0.000	0.000	0.000	0.000
133	A	164	THR	0	0.000	-0.008	17.337	0.030	0.030	0.000	0.000	0.000	0.000
134	A	165	GLN	0	-0.033	-0.011	20.953	0.012	0.012	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.811	0.908	13.315	0.524	0.524	0.000	0.000	0.000	0.000
136	A	167	TYR	0	0.028	0.022	20.685	0.024	0.024	0.000	0.000	0.000	0.000
137	A	168	GLN	0	-0.003	-0.013	22.134	0.017	0.017	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.008	0.007	23.716	0.020	0.020	0.000	0.000	0.000	0.000
139	A	170	TYR	0	0.016	-0.017	22.672	0.010	0.010	0.000	0.000	0.000	0.000
140	A	171	GLN	0	-0.006	-0.019	24.775	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	172	GLN	0	0.004	0.021	27.562	0.027	0.027	0.000	0.000	0.000	0.000
142	A	173	GLN	0	-0.042	-0.017	24.831	0.009	0.009	0.000	0.000	0.000	0.000
143	A	174	LEU	0	0.049	0.030	27.071	0.013	0.013	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.845	-0.915	30.323	-0.146	-0.146	0.000	0.000	0.000	0.000
145	A	176	LYS	1	0.798	0.886	32.208	0.136	0.136	0.000	0.000	0.000	0.000
146	A	177	LEU	0	0.013	0.024	30.729	0.009	0.009	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.762	-0.860	34.004	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	179	ALA	0	-0.027	-0.018	36.055	0.008	0.008	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.137	-0.100	36.843	0.009	0.009	0.000	0.000	0.000	0.000
150	A	181	VAL	0	0.060	0.029	36.142	0.007	0.007	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.844	0.922	39.223	0.105	0.105	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.920	0.948	39.289	0.081	0.081	0.000	0.000	0.000	0.000
153	A	184	LYS	1	0.865	0.923	40.822	0.070	0.070	0.000	0.000	0.000	0.000
154	A	185	ALA	0	0.048	0.063	43.006	0.004	0.004	0.000	0.000	0.000	0.000
155	A	186	GLN	0	-0.025	-0.015	44.744	0.006	0.006	0.000	0.000	0.000	0.000
156	A	187	SER	0	-0.153	-0.078	46.309	0.004	0.004	0.000	0.000	0.000	0.000
157	A	188	LEU	0	-0.039	-0.009	47.109	0.004	0.004	0.000	0.000	0.000	0.000
158	A	189	PRO	0	0.028	0.018	49.621	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.053	0.014	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.906	-0.959	52.208	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	192	ARG	1	0.866	0.923	51.468	0.043	0.043	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.827	0.931	47.432	0.063	0.063	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.024	0.003	48.065	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.045	-0.006	41.826	0.002	0.002	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.036	0.012	46.154	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	197	THR	0	-0.020	-0.038	40.668	0.002	0.002	0.000	0.000	0.000	0.000
167	A	198	ALA	0	0.029	0.015	39.750	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	HIS	0	-0.067	-0.049	35.512	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	200	ASP	-1	-0.906	-0.937	40.408	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	201	ALA	0	-0.028	-0.033	36.100	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	202	PHE	0	-0.004	-0.018	36.805	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.131	0.084	39.383	0.003	0.003	0.000	0.000	0.000	0.000
173	A	204	TYR	0	-0.040	-0.025	36.491	0.004	0.004	0.000	0.000	0.000	0.000
174	A	205	PHE	0	0.012	0.017	37.807	0.001	0.001	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.071	-0.053	39.648	0.004	0.004	0.000	0.000	0.000	0.000
176	A	207	ARG	1	0.806	0.883	38.559	0.121	0.121	0.000	0.000	0.000	0.000
177	A	208	ALA	0	-0.050	-0.012	39.448	0.002	0.002	0.000	0.000	0.000	0.000
178	A	209	TYR	0	-0.077	-0.087	36.901	0.001	0.001	0.000	0.000	0.000	0.000
179	A	210	GLY	0	-0.002	0.016	43.146	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	PHE	0	0.019	-0.014	43.124	0.003	0.003	0.000	0.000	0.000	0.000
181	A	212	GLU	-1	-0.809	-0.877	46.490	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	213	VAL	0	0.025	0.002	42.953	0.003	0.003	0.000	0.000	0.000	0.000
183	A	214	LYS	1	0.871	0.926	45.824	0.064	0.064	0.000	0.000	0.000	0.000
184	A	215	GLY	0	0.039	0.032	43.637	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.068	-0.030	44.618	0.002	0.002	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.025	-0.034	40.330	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.110	0.062	42.669	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	219	VAL	0	0.017	0.010	37.692	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.024	-0.024	37.455	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	221	THR	0	0.026	-0.009	35.600	0.004	0.004	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.101	-0.036	37.313	0.004	0.004	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.026	-0.038	39.108	0.003	0.003	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.843	-0.901	42.754	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.023	0.024	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	226	SER	0	-0.017	-0.022	47.417	0.004	0.004	0.000	0.000	0.000	0.000
196	A	227	ALA	0	0.046	0.011	50.852	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	HIS	1	0.790	0.878	53.422	0.050	0.050	0.000	0.000	0.000	0.000
198	A	229	ASP	-1	-0.745	-0.850	50.258	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	230	MET	0	-0.014	0.008	48.914	0.001	0.001	0.000	0.000	0.000	0.000
200	A	231	GLN	0	0.027	0.003	51.792	0.002	0.002	0.000	0.000	0.000	0.000
201	A	232	GLU	-1	-0.849	-0.907	54.483	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	233	LEU	0	0.013	0.015	48.064	0.001	0.001	0.000	0.000	0.000	0.000
203	A	234	ALA	0	0.034	0.002	52.745	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	ALA	0	0.003	-0.006	54.368	0.001	0.001	0.000	0.000	0.000	0.000
205	A	236	PHE	0	0.024	0.017	51.415	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	ILE	0	0.014	0.000	50.278	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	ALA	0	0.033	0.019	54.295	0.001	0.001	0.000	0.000	0.000	0.000
208	A	239	GLN	0	-0.102	-0.051	57.682	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.811	0.877	54.147	0.052	0.052	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.866	0.943	56.881	0.035	0.035	0.000	0.000	0.000	0.000
211	A	242	LEU	0	0.018	0.016	50.407	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	PRO	0	-0.030	0.010	51.105	0.001	0.001	0.000	0.000	0.000	0.000
213	A	244	ALA	0	0.008	-0.019	47.711	0.002	0.002	0.000	0.000	0.000	0.000
214	A	245	ILE	0	-0.003	0.017	46.967	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	246	PHE	0	-0.012	0.002	41.691	0.001	0.001	0.000	0.000	0.000	0.000
216	A	247	ILE	0	0.018	0.007	40.237	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.730	-0.844	36.551	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	249	SER	0	0.024	0.004	31.942	0.003	0.003	0.000	0.000	0.000	0.000
219	A	250	SER	0	-0.019	0.005	31.781	0.000	0.000	0.000	0.000	0.000	0.000
220	A	251	ILE	0	0.039	0.028	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	252	PRO	0	0.005	-0.002	37.197	0.005	0.005	0.000	0.000	0.000	0.000
222	A	253	HIS	1	0.884	0.921	37.119	0.061	0.061	0.000	0.000	0.000	0.000
223	A	254	LYS	1	0.917	0.952	41.635	0.048	0.048	0.000	0.000	0.000	0.000
224	A	255	ASN	0	-0.022	0.004	42.859	0.006	0.006	0.000	0.000	0.000	0.000
225	A	256	VAL	0	0.075	0.034	43.068	0.001	0.001	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.888	-0.933	45.043	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	258	ALA	0	0.027	0.021	47.636	0.002	0.002	0.000	0.000	0.000	0.000
228	A	259	LEU	0	-0.002	0.006	47.914	0.001	0.001	0.000	0.000	0.000	0.000
229	A	260	ARG	1	0.786	0.852	48.586	0.037	0.037	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.804	-0.878	51.182	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	262	ALA	0	-0.009	0.008	53.376	0.002	0.002	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.066	-0.043	52.636	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	GLN	0	0.093	0.047	54.530	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	ALA	0	-0.102	-0.041	57.252	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.798	0.880	57.801	0.038	0.038	0.000	0.000	0.000	0.000
236	A	267	GLY	0	-0.033	-0.010	60.371	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	HIS	0	-0.091	-0.063	54.598	0.002	0.002	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.017	0.017	54.612	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	VAL	0	-0.033	0.019	50.222	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	GLN	0	0.008	-0.005	49.081	0.000	0.000	0.000	0.000	0.000	0.000
241	A	272	ILE	0	0.043	0.030	43.868	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	273	GLY	0	-0.027	-0.035	45.468	0.001	0.001	0.000	0.000	0.000	0.000
243	A	274	GLY	0	0.060	-0.005	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.864	-0.917	36.160	-0.064	-0.064	0.000	0.000	0.000	0.000
245	A	276	LEU	0	-0.022	-0.011	37.087	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	277	PHE	0	-0.014	-0.003	31.369	0.001	0.001	0.000	0.000	0.000	0.000
247	A	278	SER	0	0.029	0.001	33.806	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.760	-0.919	30.517	-0.139	-0.139	0.000	0.000	0.000	0.000
249	A	280	ALA	0	-0.016	0.010	28.114	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	281	MET	0	-0.055	-0.022	23.456	0.002	0.002	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.057	0.014	28.081	0.008	0.008	0.000	0.000	0.000	0.000
252	A	283	ASP	-1	-0.894	-0.946	25.835	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	284	ALA	0	0.002	0.003	20.875	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	285	GLY	0	0.004	-0.001	23.013	0.016	0.016	0.000	0.000	0.000	0.000
255	A	286	THR	0	-0.023	-0.017	24.016	0.010	0.010	0.000	0.000	0.000	0.000
256	A	287	SER	0	0.002	-0.022	26.696	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.779	-0.861	28.971	-0.086	-0.086	0.000	0.000	0.000	0.000
258	A	289	GLY	0	-0.031	0.014	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	290	THR	0	-0.083	-0.042	23.898	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	291	TYR	0	0.040	-0.014	25.539	0.010	0.010	0.000	0.000	0.000	0.000
261	A	292	VAL	0	0.026	0.003	27.397	0.013	0.013	0.000	0.000	0.000	0.000
262	A	293	GLY	0	0.047	0.030	28.827	0.010	0.010	0.000	0.000	0.000	0.000
263	A	294	MET	0	-0.040	0.002	29.195	0.006	0.006	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.004	-0.020	31.039	0.009	0.009	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.051	-0.043	32.960	0.008	0.008	0.000	0.000	0.000	0.000
266	A	297	HIS	1	0.821	0.899	34.087	0.082	0.082	0.000	0.000	0.000	0.000
267	A	298	ASN	0	0.009	0.013	34.767	0.011	0.011	0.000	0.000	0.000	0.000
268	A	299	ILE	0	0.026	0.016	37.264	0.006	0.006	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.786	-0.868	38.707	-0.065	-0.065	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.043	-0.027	38.710	0.005	0.005	0.000	0.000	0.000	0.000
271	A	302	ILE	0	0.024	0.011	40.056	0.004	0.004	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.046	0.009	43.261	0.004	0.004	0.000	0.000	0.000	0.000
273	A	304	ALA	0	-0.057	-0.003	44.261	0.004	0.004	0.000	0.000	0.000	0.000
274	A	305	ALA	0	-0.061	-0.011	45.279	0.003	0.003	0.000	0.000	0.000	0.000
275	A	306	LEU	0	-0.013	-0.010	46.636	0.001	0.001	0.000	0.000	0.000	0.000
276	A	307	ALA	0	0.002	0.008	49.173	0.002	0.002	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.950	0.973	51.125	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)