FMO DATABASE

FMODB ID: 855YY

Calculation Name: 5FMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q62559

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	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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2927103.318541
FMO2-HF: Nuclear repulsion	2837764.165733
FMO2-HF: Total energy	-89339.152809
FMO2-MP2: Total energy	-89600.870622

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-7.365	-2.051	9.738	-7.662	-7.39	-0.044

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.030

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	9	ILE	0	0.002	0.021	3.784	-1.345	1.535	-0.031	-1.528	-1.321	0.010
4	A	10	LEU	0	-0.011	-0.011	6.389	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	11	PHE	0	-0.017	-0.002	9.521	0.262	0.262	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.045	-0.041	13.034	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.045	-0.057	15.482	0.038	0.038	0.000	0.000	0.000	0.000
8	A	14	TYR	0	-0.009	-0.012	16.675	0.019	0.019	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.845	0.950	20.375	0.361	0.361	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.822	0.871	22.307	0.336	0.336	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.732	-0.854	18.908	-0.430	-0.430	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.056	-0.012	22.131	0.008	0.008	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.054	-0.031	19.874	0.006	0.006	0.000	0.000	0.000	0.000
14	A	20	THR	0	0.054	0.030	17.662	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	21	THR	0	0.025	0.002	13.622	0.031	0.031	0.000	0.000	0.000	0.000
16	A	22	ASN	0	-0.027	-0.011	16.801	0.022	0.022	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.027	-0.024	20.069	0.042	0.042	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.028	0.009	20.162	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.057	0.064	16.836	0.024	0.024	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.922	0.955	17.161	0.317	0.317	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.028	-0.029	17.715	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.028	0.030	14.155	0.012	0.012	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.036	-0.034	12.997	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.909	0.974	12.542	0.160	0.160	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.813	0.869	13.583	0.252	0.252	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.035	0.026	9.214	0.032	0.032	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.905	0.940	8.145	0.594	0.594	0.000	0.000	0.000	0.000
28	A	34	SER	0	-0.018	0.005	9.291	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.006	-0.009	6.518	0.283	0.283	0.000	0.000	0.000	0.000
30	A	36	TRP	0	0.049	0.039	1.958	-1.575	-1.218	5.434	-3.093	-2.698	-0.015
31	A	37	LYS	1	0.896	0.956	4.033	2.916	3.182	-0.001	-0.053	-0.212	0.000
32	A	38	ILE	0	0.011	-0.003	5.763	-0.340	-0.340	0.000	0.000	0.000	0.000
33	A	39	GLN	0	0.009	0.009	8.997	0.136	0.136	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.008	0.004	10.698	0.061	0.061	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.055	0.020	12.688	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.887	0.929	14.413	0.737	0.737	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.868	-0.921	17.054	-0.484	-0.484	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.860	-0.948	17.062	-0.421	-0.421	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.017	0.020	13.525	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.041	0.016	14.772	0.053	0.053	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.041	0.022	13.023	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.881	-0.950	11.646	-0.389	-0.389	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.838	0.916	10.363	0.454	0.454	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.044	-0.024	8.391	-0.338	-0.338	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.016	0.009	7.233	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.006	0.003	3.816	0.161	0.464	0.002	-0.116	-0.188	0.000
47	A	53	VAL	0	-0.070	-0.030	2.054	-8.348	-7.706	4.200	-2.551	-2.291	-0.037
48	A	54	LYS	1	0.827	0.936	2.883	-0.526	0.267	0.135	-0.312	-0.617	-0.002
49	A	55	LEU	0	0.030	0.019	4.741	0.293	0.366	-0.001	-0.009	-0.063	0.000
50	A	56	TRP	0	0.006	0.010	7.730	-0.379	-0.379	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.003	-0.012	10.620	0.161	0.161	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.006	0.007	13.391	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.003	-0.008	17.031	0.054	0.054	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.040	0.001	19.035	0.006	0.006	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.027	-0.016	20.793	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.859	0.917	22.894	0.288	0.288	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.817	-0.857	24.760	-0.268	-0.268	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.802	0.898	24.971	0.150	0.150	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.026	-0.001	18.906	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.009	-0.016	23.201	0.031	0.031	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.024	0.004	23.117	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.023	0.011	22.963	0.005	0.005	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.728	-0.839	19.389	-0.334	-0.334	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.010	0.003	18.532	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.839	-0.909	19.174	-0.121	-0.121	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.070	-0.030	14.677	0.011	0.011	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.020	-0.005	13.754	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.843	0.910	15.164	0.129	0.129	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.923	0.963	14.629	0.201	0.201	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.033	-0.031	6.645	0.105	0.105	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.023	-0.004	11.706	0.050	0.050	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.810	-0.914	13.884	0.135	0.135	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.060	-0.045	11.496	0.032	0.032	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.001	0.019	11.084	0.114	0.114	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.019	-0.004	8.406	0.165	0.165	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.795	-0.904	8.435	0.455	0.455	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.030	-0.025	10.592	-0.193	-0.193	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.009	0.000	13.022	0.071	0.071	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.014	0.015	14.881	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.027	-0.010	17.900	0.023	0.023	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.021	0.026	20.519	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.039	0.018	23.949	0.012	0.012	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.795	-0.872	27.019	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.001	-0.002	30.738	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.067	0.022	28.954	0.005	0.005	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.758	-0.895	27.984	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.073	-0.023	30.166	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.809	0.900	31.608	0.133	0.133	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.074	-0.047	25.650	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.839	-0.881	28.993	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.040	-0.043	25.078	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	98	ASN	0	0.017	0.024	25.984	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.053	0.017	20.155	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.023	-0.016	23.920	0.002	0.002	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.019	0.004	26.332	0.009	0.009	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.011	0.022	18.591	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.040	-0.031	20.743	0.012	0.012	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.901	-0.960	23.636	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.842	-0.908	23.780	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	106	TYR	0	-0.072	-0.052	19.340	0.010	0.010	0.000	0.000	0.000	0.000
101	A	107	GLY	0	-0.008	0.000	24.022	0.011	0.011	0.000	0.000	0.000	0.000
102	A	108	ILE	0	-0.058	-0.035	21.825	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	MET	0	0.047	0.023	25.897	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.062	-0.034	24.830	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.002	0.032	27.862	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	ASN	0	0.018	-0.006	30.869	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.836	-0.905	32.931	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.036	-0.039	32.855	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.007	0.020	31.322	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.045	-0.021	34.043	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.853	0.929	36.339	0.079	0.079	0.000	0.000	0.000	0.000
112	A	118	ASN	0	0.019	0.009	37.983	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.029	0.006	40.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.043	-0.017	40.677	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	TYR	0	0.072	0.012	37.166	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.823	0.931	34.309	0.056	0.056	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.060	-0.053	31.412	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.010	0.020	36.614	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	HIS	0	0.043	0.020	35.642	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.015	-0.017	36.973	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.894	0.928	33.503	0.102	0.102	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.853	-0.876	32.061	-0.118	-0.118	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.007	0.007	32.175	0.007	0.007	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.009	0.006	31.542	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.008	-0.008	30.257	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.024	-0.008	31.236	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.787	-0.860	32.599	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.068	0.034	29.928	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.016	-0.004	26.109	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.025	0.009	27.269	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.003	-0.008	24.891	0.014	0.014	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.971	0.968	26.860	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.813	-0.899	23.439	0.121	0.121	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.028	-0.003	21.467	0.008	0.008	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.056	-0.016	23.556	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.805	0.895	19.979	-0.168	-0.168	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.004	0.004	22.563	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.016	-0.021	24.384	0.008	0.008	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.038	0.030	27.987	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.934	0.954	30.384	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.032	0.026	32.343	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	162	GLN	0	-0.011	-0.010	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	ALA	0	-0.033	-0.020	32.539	0.003	0.003	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.028	-0.016	25.183	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.009	0.011	29.900	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	166	PHE	0	0.013	0.014	26.127	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.022	-0.028	27.421	0.003	0.003	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.017	-0.034	25.495	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	169	PRO	0	-0.014	0.002	26.575	0.005	0.005	0.000	0.000	0.000	0.000
150	A	170	PHE	0	-0.007	-0.006	28.067	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.020	0.003	28.354	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.015	0.024	28.255	0.010	0.010	0.000	0.000	0.000	0.000
153	A	173	THR	0	-0.021	-0.021	28.786	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.051	-0.023	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.005	-0.021	28.582	0.013	0.013	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.053	-0.035	26.204	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.009	0.010	28.463	0.009	0.009	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.927	0.972	27.335	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	179	PRO	0	0.017	0.001	24.535	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.016	0.025	23.469	0.014	0.014	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.041	-0.036	23.607	0.005	0.005	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.005	0.008	24.037	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	183	VAL	0	0.000	-0.017	21.552	0.011	0.011	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.012	0.005	22.999	0.001	0.001	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.004	-0.015	26.444	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	186	THR	0	0.007	-0.035	29.875	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.034	0.029	31.897	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	188	SER	0	-0.066	-0.073	33.999	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	189	VAL	0	-0.020	-0.020	36.774	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	CYS	0	-0.058	-0.010	34.623	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	191	PHE	0	-0.014	-0.006	36.687	0.005	0.005	0.000	0.000	0.000	0.000
172	A	192	PRO	0	0.053	0.014	34.944	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.014	0.038	35.739	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	194	ASN	0	-0.017	-0.012	34.373	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.902	0.960	32.858	0.042	0.042	0.000	0.000	0.000	0.000
176	A	196	PRO	0	0.008	-0.005	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.014	0.001	25.888	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	198	LEU	0	0.012	0.004	19.392	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	199	ALA	0	-0.022	0.007	22.141	0.019	0.019	0.000	0.000	0.000	0.000
180	A	200	PHE	0	0.023	-0.002	18.276	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	201	TYR	0	0.058	0.009	18.243	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	202	HIS	0	0.011	0.003	15.950	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.035	-0.014	18.319	0.030	0.030	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.890	0.954	19.658	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	205	ASN	0	-0.018	-0.020	18.898	0.048	0.048	0.000	0.000	0.000	0.000
186	A	206	GLN	0	-0.070	-0.007	16.143	0.014	0.014	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.049	0.029	15.416	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.061	-0.058	14.004	0.045	0.045	0.000	0.000	0.000	0.000
189	A	209	GLY	0	0.103	0.081	13.049	0.064	0.064	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.783	0.893	12.608	-0.361	-0.361	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.008	0.002	13.641	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.017	-0.019	15.888	0.034	0.034	0.000	0.000	0.000	0.000
193	A	213	VAL	0	0.011	0.018	17.465	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	214	LEU	0	0.004	-0.017	19.692	0.025	0.025	0.000	0.000	0.000	0.000
195	A	215	GLY	0	0.034	0.022	21.659	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	216	SER	0	0.028	-0.017	23.565	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	217	CYS	0	0.001	0.008	21.400	0.000	0.000	0.000	0.000	0.000	0.000
198	A	218	HIS	0	0.025	0.001	21.730	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.003	0.023	22.367	0.001	0.001	0.000	0.000	0.000	0.000
200	A	220	PHE	0	0.051	0.005	17.428	0.006	0.006	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.059	-0.016	19.853	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.729	-0.890	21.439	-0.307	-0.307	0.000	0.000	0.000	0.000
203	A	223	GLN	0	-0.036	-0.014	23.338	0.024	0.024	0.000	0.000	0.000	0.000
204	A	224	TYR	0	-0.033	-0.064	25.012	0.016	0.016	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.044	0.015	18.503	0.014	0.014	0.000	0.000	0.000	0.000
206	A	226	ASP	-1	-0.830	-0.920	22.871	-0.175	-0.175	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.848	0.943	24.665	0.146	0.146	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.730	-0.862	27.276	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.821	-0.886	25.535	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	230	ASN	0	0.013	0.015	23.110	0.018	0.018	0.000	0.000	0.000	0.000
211	A	231	SER	0	0.005	-0.003	20.709	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.929	0.951	19.854	0.022	0.022	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.023	0.020	20.246	0.011	0.011	0.000	0.000	0.000	0.000
214	A	234	MET	0	-0.040	-0.009	15.435	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.888	-0.951	15.759	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	236	VAL	0	0.019	0.011	15.483	0.030	0.030	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.046	-0.029	15.541	0.026	0.026	0.000	0.000	0.000	0.000
218	A	238	PHE	0	-0.003	-0.025	10.455	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	239	GLN	0	0.010	0.016	11.367	0.022	0.022	0.000	0.000	0.000	0.000
220	A	240	TRP	0	0.006	0.008	12.779	0.110	0.110	0.000	0.000	0.000	0.000
221	A	241	LEU	0	0.002	-0.001	10.790	0.052	0.052	0.000	0.000	0.000	0.000
222	A	242	THR	0	-0.037	-0.012	6.280	0.016	0.016	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.074	0.012	8.833	0.000	0.000	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.088	0.014	9.975	0.183	0.183	0.000	0.000	0.000	0.000
225	A	245	ASP	-1	-0.943	-0.969	13.025	0.278	0.278	0.000	0.000	0.000	0.000
226	A	246	ILE	0	-0.013	-0.005	16.011	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	247	HIS	0	0.021	-0.004	17.761	0.038	0.038	0.000	0.000	0.000	0.000
228	A	248	LEU	0	-0.029	0.005	20.241	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)