FMO DATABASE

FMODB ID: N9N8Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3774801.680752
FMO2-HF: Nuclear repulsion	3669066.649329
FMO2-HF: Total energy	-105735.031423
FMO2-MP2: Total energy	-106046.477455

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.
-1.02	0.608	-0.002	-0.844	-0.782	0.004

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 : 0.047 / q_NPA : 0.024

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	0.041	3.860	-0.665	0.830	-0.004	-0.812	-0.679	0.004
4	A	35	LEU	0	-0.050	-0.025	6.487	0.500	0.500	0.000	0.000	0.000	0.000
5	A	36	VAL	0	0.001	-0.009	8.797	0.122	0.122	0.000	0.000	0.000	0.000
6	A	37	VAL	0	-0.002	-0.010	12.360	0.091	0.091	0.000	0.000	0.000	0.000
7	A	38	THR	0	-0.001	-0.014	15.192	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	39	THR	0	-0.015	-0.032	18.650	0.022	0.022	0.000	0.000	0.000	0.000
9	A	40	ILE	0	0.077	0.033	22.196	0.010	0.010	0.000	0.000	0.000	0.000
10	A	41	GLY	0	0.032	0.011	22.461	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	42	MET	0	0.049	0.013	22.912	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	43	ILE	0	-0.038	-0.006	20.073	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	44	ALA	0	0.029	0.016	18.683	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	45	ASP	-1	-0.769	-0.865	18.903	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.044	0.039	20.973	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	47	VAL	0	0.019	0.009	14.586	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	48	LYS	1	0.830	0.906	16.475	0.180	0.180	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.034	-0.031	17.503	0.011	0.011	0.000	0.000	0.000	0.000
19	A	50	ILE	0	0.006	0.002	17.406	0.005	0.005	0.000	0.000	0.000	0.000
20	A	51	ALA	0	0.011	-0.005	12.845	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	52	GLN	0	-0.035	-0.016	13.041	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	53	GLY	0	0.020	0.013	11.472	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	54	ASP	-1	-0.802	-0.907	8.847	-0.803	-0.803	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.004	-0.009	7.931	-0.498	-0.498	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.024	-0.012	3.751	0.893	1.026	0.002	-0.032	-0.103	0.000
26	A	57	LEU	0	0.001	-0.002	8.871	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.850	0.947	12.549	0.276	0.276	0.000	0.000	0.000	0.000
28	A	59	GLY	0	0.006	0.007	14.999	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.055	-0.040	18.200	0.030	0.030	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.030	0.010	20.747	0.022	0.022	0.000	0.000	0.000	0.000
31	A	62	GLY	0	0.021	0.016	23.826	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	63	PRO	0	0.013	-0.003	24.384	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.028	0.001	27.814	0.006	0.006	0.000	0.000	0.000	0.000
34	A	65	VAL	0	-0.062	-0.007	25.905	0.005	0.005	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.723	-0.840	28.928	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	67	PRO	0	0.031	-0.018	27.988	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	68	HIS	1	0.789	0.905	29.331	0.107	0.107	0.000	0.000	0.000	0.000
38	A	69	LEU	0	-0.030	-0.017	32.162	0.004	0.004	0.000	0.000	0.000	0.000
39	A	70	TYR	0	-0.055	-0.031	23.256	0.008	0.008	0.000	0.000	0.000	0.000
40	A	71	THR	0	0.003	-0.008	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.040	-0.015	22.285	0.003	0.003	0.000	0.000	0.000	0.000
42	A	73	THR	0	0.034	-0.001	22.460	0.015	0.015	0.000	0.000	0.000	0.000
43	A	74	ALA	0	0.029	0.003	22.352	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.101	0.056	19.058	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.815	-0.869	17.872	-0.159	-0.159	0.000	0.000	0.000	0.000
46	A	77	VAL	0	-0.004	-0.010	18.377	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.902	-0.932	15.259	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	79	TRP	0	0.003	-0.018	11.260	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.026	-0.022	13.774	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	81	GLY	0	0.016	0.006	15.606	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	82	ASN	0	-0.045	-0.035	10.483	0.000	0.000	0.000	0.000	0.000	0.000
52	A	83	ALA	0	-0.028	0.007	10.408	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.811	-0.886	8.278	-2.012	-2.012	0.000	0.000	0.000	0.000
54	A	85	LEU	0	-0.066	-0.040	11.418	0.117	0.117	0.000	0.000	0.000	0.000
55	A	86	ILE	0	0.001	0.013	14.297	0.021	0.021	0.000	0.000	0.000	0.000
56	A	87	LEU	0	-0.043	-0.023	17.256	0.016	0.016	0.000	0.000	0.000	0.000
57	A	88	TYR	0	0.012	-0.003	19.703	0.019	0.019	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.008	-0.021	23.196	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.006	0.002	26.602	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	91	LEU	0	-0.057	-0.032	28.752	0.009	0.009	0.000	0.000	0.000	0.000
61	A	92	HIS	0	-0.034	-0.028	32.076	0.005	0.005	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.026	0.011	27.876	0.008	0.008	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.714	-0.851	25.855	-0.205	-0.205	0.000	0.000	0.000	0.000
64	A	95	THR	0	-0.006	-0.007	29.076	0.000	0.000	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.880	0.951	30.707	0.097	0.097	0.000	0.000	0.000	0.000
66	A	97	MET	0	-0.007	-0.003	22.897	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.026	0.024	26.168	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.825	-0.882	27.643	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.006	-0.001	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.025	-0.015	21.186	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.056	-0.050	23.303	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	103	LYS	1	0.859	0.912	24.707	0.129	0.129	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.021	0.020	18.312	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.874	0.934	19.588	0.253	0.253	0.000	0.000	0.000	0.000
75	A	106	GLY	0	-0.021	0.005	20.902	0.021	0.021	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.029	-0.022	17.468	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.829	0.919	13.944	0.455	0.455	0.000	0.000	0.000	0.000
78	A	109	LEU	0	-0.006	0.011	14.270	0.085	0.085	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.031	0.014	16.990	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	111	VAL	0	-0.038	-0.023	19.805	0.043	0.043	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.052	0.034	22.094	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	113	VAL	0	-0.015	-0.013	22.004	0.011	0.011	0.000	0.000	0.000	0.000
83	A	114	SER	0	0.009	-0.006	25.013	0.005	0.005	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.767	-0.872	28.348	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	116	THR	0	-0.085	-0.053	26.618	0.010	0.010	0.000	0.000	0.000	0.000
86	A	117	ILE	0	-0.005	0.011	29.775	0.006	0.006	0.000	0.000	0.000	0.000
87	A	118	PRO	0	0.022	0.008	32.805	0.005	0.005	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.050	0.012	36.004	0.004	0.004	0.000	0.000	0.000	0.000
89	A	120	SER	0	0.007	0.007	38.178	0.002	0.002	0.000	0.000	0.000	0.000
90	A	121	GLN	0	-0.004	0.004	37.168	0.000	0.000	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.799	0.914	32.983	0.163	0.163	0.000	0.000	0.000	0.000
92	A	123	LEU	0	-0.004	0.005	38.220	0.006	0.006	0.000	0.000	0.000	0.000
93	A	124	SER	0	-0.042	-0.037	39.700	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.006	-0.004	40.993	0.003	0.003	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.877	-0.951	44.370	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	127	GLU	-1	-0.988	-0.988	45.238	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.042	0.000	43.720	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	129	GLU	-1	-0.850	-0.904	37.926	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	130	PHE	0	-0.018	-0.020	36.806	0.000	0.000	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.775	-0.885	37.094	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	132	PRO	0	0.042	0.017	32.699	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	133	HIS	1	0.774	0.906	32.433	0.098	0.098	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.004	-0.013	30.880	0.003	0.003	0.000	0.000	0.000	0.000
104	A	135	TRP	0	-0.052	-0.007	29.705	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	136	PHE	0	-0.015	0.003	31.699	0.003	0.003	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.796	-0.895	34.870	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.009	0.002	32.074	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	139	LYS	1	0.876	0.934	32.496	0.110	0.110	0.000	0.000	0.000	0.000
109	A	140	LEU	0	0.026	0.025	33.449	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	141	TRP	0	0.033	0.024	25.546	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	142	SER	0	0.014	-0.013	28.498	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	143	TYR	0	-0.079	-0.027	28.067	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.065	0.038	26.432	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	145	VAL	0	0.000	0.004	23.739	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	146	LYS	1	0.901	0.954	23.185	0.237	0.237	0.000	0.000	0.000	0.000
116	A	147	ALA	0	0.032	0.020	23.392	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	148	VAL	0	-0.010	0.007	18.804	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.018	-0.027	18.859	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.822	-0.899	18.856	-0.398	-0.398	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.024	-0.027	18.021	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.009	-0.002	13.860	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	153	CYS	0	-0.045	-0.011	14.341	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	154	LYS	1	0.846	0.904	16.093	0.433	0.433	0.000	0.000	0.000	0.000
124	A	155	LEU	0	-0.018	0.011	10.191	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	156	LEU	0	-0.021	-0.008	8.106	-0.250	-0.250	0.000	0.000	0.000	0.000
126	A	157	PRO	0	0.071	0.052	12.155	0.123	0.123	0.000	0.000	0.000	0.000
127	A	158	GLY	0	-0.022	-0.012	13.203	0.108	0.108	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.810	0.917	10.812	0.873	0.873	0.000	0.000	0.000	0.000
129	A	160	THR	0	0.037	-0.014	14.190	0.063	0.063	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.929	0.999	17.695	0.408	0.408	0.000	0.000	0.000	0.000
131	A	162	GLU	-1	-0.803	-0.906	14.700	-0.536	-0.536	0.000	0.000	0.000	0.000
132	A	163	PHE	0	0.009	0.005	11.959	0.035	0.035	0.000	0.000	0.000	0.000
133	A	164	THR	0	0.010	-0.010	18.008	0.038	0.038	0.000	0.000	0.000	0.000
134	A	165	GLN	0	-0.022	-0.001	21.370	0.012	0.012	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.807	0.898	13.985	0.551	0.551	0.000	0.000	0.000	0.000
136	A	167	TYR	0	-0.003	0.012	21.412	0.021	0.021	0.000	0.000	0.000	0.000
137	A	168	GLN	0	-0.007	-0.010	22.943	0.014	0.014	0.000	0.000	0.000	0.000
138	A	169	ALA	0	-0.011	0.004	24.081	0.022	0.022	0.000	0.000	0.000	0.000
139	A	170	TYR	0	0.001	-0.028	23.330	0.012	0.012	0.000	0.000	0.000	0.000
140	A	171	GLN	0	-0.013	-0.028	25.440	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	GLN	0	0.005	0.006	28.202	0.026	0.026	0.000	0.000	0.000	0.000
142	A	173	GLN	0	-0.032	-0.011	25.091	0.009	0.009	0.000	0.000	0.000	0.000
143	A	174	LEU	0	0.028	0.013	27.641	0.014	0.014	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.836	-0.913	30.950	-0.150	-0.150	0.000	0.000	0.000	0.000
145	A	176	LYS	1	0.802	0.883	32.677	0.142	0.142	0.000	0.000	0.000	0.000
146	A	177	LEU	0	0.015	0.032	31.159	0.010	0.010	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.738	-0.826	34.612	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.005	0.003	36.785	0.008	0.008	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.127	-0.093	37.208	0.008	0.008	0.000	0.000	0.000	0.000
150	A	181	VAL	0	0.044	0.026	36.603	0.006	0.006	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.805	0.878	39.514	0.105	0.105	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.925	0.964	39.682	0.084	0.084	0.000	0.000	0.000	0.000
153	A	184	LYS	1	0.848	0.916	41.547	0.069	0.069	0.000	0.000	0.000	0.000
154	A	185	ALA	0	0.038	0.036	43.620	0.004	0.004	0.000	0.000	0.000	0.000
155	A	186	GLN	0	-0.006	-0.008	45.344	0.005	0.005	0.000	0.000	0.000	0.000
156	A	187	SER	0	-0.112	-0.058	46.913	0.003	0.003	0.000	0.000	0.000	0.000
157	A	188	LEU	0	-0.011	0.019	47.560	0.003	0.003	0.000	0.000	0.000	0.000
158	A	189	PRO	0	0.023	0.006	50.066	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.058	0.026	51.983	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.898	-0.960	52.603	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	192	ARG	1	0.822	0.895	52.051	0.041	0.041	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.836	0.928	48.069	0.061	0.061	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.042	-0.006	48.310	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.010	0.010	42.245	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.017	-0.003	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	197	THR	0	-0.009	-0.017	40.904	0.002	0.002	0.000	0.000	0.000	0.000
167	A	198	ALA	0	0.032	0.006	40.013	0.002	0.002	0.000	0.000	0.000	0.000
168	A	199	HIS	0	-0.060	-0.039	35.918	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	200	ASP	-1	-0.856	-0.919	40.929	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	201	ALA	0	-0.047	-0.038	36.367	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	202	PHE	0	-0.010	-0.020	37.248	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.130	0.077	39.897	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	TYR	0	-0.036	-0.019	36.197	0.002	0.002	0.000	0.000	0.000	0.000
174	A	205	PHE	0	0.005	0.007	38.293	0.001	0.001	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.067	-0.048	40.262	0.004	0.004	0.000	0.000	0.000	0.000
176	A	207	ARG	1	0.851	0.911	38.616	0.116	0.116	0.000	0.000	0.000	0.000
177	A	208	ALA	0	-0.033	-0.003	39.623	0.001	0.001	0.000	0.000	0.000	0.000
178	A	209	TYR	0	-0.066	-0.075	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	210	GLY	0	0.004	0.026	43.402	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	PHE	0	0.003	-0.014	43.508	0.003	0.003	0.000	0.000	0.000	0.000
181	A	212	GLU	-1	-0.752	-0.847	46.709	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	213	VAL	0	-0.023	-0.029	43.225	0.003	0.003	0.000	0.000	0.000	0.000
183	A	214	LYS	1	0.833	0.907	46.130	0.060	0.060	0.000	0.000	0.000	0.000
184	A	215	GLY	0	0.030	0.030	43.752	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.050	-0.023	44.565	0.002	0.002	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.028	-0.039	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.081	0.032	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	219	VAL	0	0.018	0.010	38.047	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.015	-0.018	37.214	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	221	THR	0	0.009	-0.034	35.590	0.003	0.003	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.075	-0.025	37.301	0.005	0.005	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.027	-0.026	39.072	0.003	0.003	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.826	-0.893	42.840	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.002	0.016	44.614	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	SER	0	-0.017	-0.036	47.369	0.004	0.004	0.000	0.000	0.000	0.000
196	A	227	ALA	0	0.022	-0.007	50.747	0.000	0.000	0.000	0.000	0.000	0.000
197	A	228	HIS	1	0.812	0.881	53.498	0.044	0.044	0.000	0.000	0.000	0.000
198	A	229	ASP	-1	-0.745	-0.825	50.255	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	230	MET	0	0.009	0.011	49.091	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	GLN	0	-0.018	-0.018	52.039	0.002	0.002	0.000	0.000	0.000	0.000
201	A	232	GLU	-1	-0.829	-0.888	54.654	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	233	LEU	0	0.004	0.009	48.267	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	ALA	0	0.036	0.005	52.895	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	ALA	0	-0.036	-0.017	54.670	0.001	0.001	0.000	0.000	0.000	0.000
205	A	236	PHE	0	0.043	0.020	51.703	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	ILE	0	0.011	0.001	50.567	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	ALA	0	0.039	0.022	54.563	0.001	0.001	0.000	0.000	0.000	0.000
208	A	239	GLN	0	-0.071	-0.038	58.004	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.808	0.876	54.407	0.048	0.048	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.870	0.943	57.117	0.031	0.031	0.000	0.000	0.000	0.000
211	A	242	LEU	0	0.024	0.028	50.925	0.000	0.000	0.000	0.000	0.000	0.000
212	A	243	PRO	0	0.004	0.018	51.554	0.001	0.001	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.001	-0.009	47.739	0.001	0.001	0.000	0.000	0.000	0.000
214	A	245	ILE	0	-0.008	0.013	47.098	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	246	PHE	0	-0.008	-0.007	41.922	0.001	0.001	0.000	0.000	0.000	0.000
216	A	247	ILE	0	0.034	0.026	40.598	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.726	-0.842	36.777	-0.081	-0.081	0.000	0.000	0.000	0.000
218	A	249	SER	0	0.022	0.002	32.486	0.002	0.002	0.000	0.000	0.000	0.000
219	A	250	SER	0	-0.044	-0.020	32.252	0.001	0.001	0.000	0.000	0.000	0.000
220	A	251	ILE	0	0.034	0.031	33.857	0.000	0.000	0.000	0.000	0.000	0.000
221	A	252	PRO	0	0.012	-0.003	37.256	0.004	0.004	0.000	0.000	0.000	0.000
222	A	253	HIS	1	0.835	0.897	37.056	0.052	0.052	0.000	0.000	0.000	0.000
223	A	254	LYS	1	0.909	0.950	41.648	0.040	0.040	0.000	0.000	0.000	0.000
224	A	255	ASN	0	0.024	0.025	42.763	0.005	0.005	0.000	0.000	0.000	0.000
225	A	256	VAL	0	0.045	0.014	43.322	0.001	0.001	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.863	-0.912	45.346	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	258	ALA	0	0.021	0.012	47.860	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	LEU	0	-0.010	0.001	47.965	0.001	0.001	0.000	0.000	0.000	0.000
229	A	260	ARG	1	0.803	0.869	48.718	0.031	0.031	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.801	-0.891	51.536	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	262	ALA	0	-0.014	0.001	53.570	0.001	0.001	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.062	-0.041	53.145	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	GLN	0	0.003	-0.002	54.564	0.001	0.001	0.000	0.000	0.000	0.000
234	A	265	ALA	0	-0.033	-0.013	57.618	0.001	0.001	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.786	0.897	58.106	0.032	0.032	0.000	0.000	0.000	0.000
236	A	267	GLY	0	-0.010	0.005	60.522	0.000	0.000	0.000	0.000	0.000	0.000
237	A	268	HIS	0	-0.084	-0.066	55.224	0.001	0.001	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.012	0.014	55.456	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	VAL	0	-0.043	0.007	50.773	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	GLN	0	-0.008	-0.016	49.426	0.001	0.001	0.000	0.000	0.000	0.000
241	A	272	ILE	0	0.028	0.012	44.214	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	273	GLY	0	-0.021	-0.027	45.979	0.002	0.002	0.000	0.000	0.000	0.000
243	A	274	GLY	0	0.004	-0.007	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.836	-0.914	36.436	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	276	LEU	0	-0.026	0.000	37.078	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	277	PHE	0	0.017	0.006	31.575	0.001	0.001	0.000	0.000	0.000	0.000
247	A	278	SER	0	0.015	0.007	33.683	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.754	-0.908	30.719	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	280	ALA	0	-0.018	0.007	28.067	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	281	MET	0	-0.064	-0.023	23.901	0.000	0.000	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.054	0.012	28.428	0.010	0.010	0.000	0.000	0.000	0.000
252	A	283	ASP	-1	-0.889	-0.947	26.191	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	284	ALA	0	-0.030	-0.019	21.151	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	285	GLY	0	0.021	0.011	23.311	0.014	0.014	0.000	0.000	0.000	0.000
255	A	286	THR	0	-0.029	-0.016	24.648	0.005	0.005	0.000	0.000	0.000	0.000
256	A	287	SER	0	0.017	-0.020	27.066	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.784	-0.863	28.788	-0.086	-0.086	0.000	0.000	0.000	0.000
258	A	289	GLY	0	0.017	0.043	25.721	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	290	THR	0	-0.085	-0.064	24.187	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	291	TYR	0	0.022	-0.032	25.805	0.010	0.010	0.000	0.000	0.000	0.000
261	A	292	VAL	0	0.006	-0.002	27.492	0.011	0.011	0.000	0.000	0.000	0.000
262	A	293	GLY	0	0.031	0.029	29.207	0.011	0.011	0.000	0.000	0.000	0.000
263	A	294	MET	0	-0.030	0.009	29.425	0.005	0.005	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.021	0.002	31.362	0.009	0.009	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.038	-0.036	33.409	0.008	0.008	0.000	0.000	0.000	0.000
266	A	297	HIS	1	0.834	0.904	34.348	0.076	0.076	0.000	0.000	0.000	0.000
267	A	298	ASN	0	-0.005	0.002	34.711	0.011	0.011	0.000	0.000	0.000	0.000
268	A	299	ILE	0	0.002	0.009	37.509	0.005	0.005	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.782	-0.866	39.274	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.045	-0.029	39.097	0.006	0.006	0.000	0.000	0.000	0.000
271	A	302	ILE	0	-0.009	0.000	40.456	0.004	0.004	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.002	-0.015	43.557	0.003	0.003	0.000	0.000	0.000	0.000
273	A	304	ALA	0	-0.056	-0.026	44.862	0.003	0.003	0.000	0.000	0.000	0.000
274	A	305	ALA	0	-0.025	0.002	46.083	0.003	0.003	0.000	0.000	0.000	0.000
275	A	306	LEU	0	0.011	0.018	46.915	0.001	0.001	0.000	0.000	0.000	0.000
276	A	307	ALA	0	0.032	0.029	49.599	0.001	0.001	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.967	0.986	51.448	0.036	0.036	0.000	0.000	0.000	0.000

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