FMO DATABASE

FMODB ID: 94352

Calculation Name: 5TUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUP

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J5

Base Structure: X-ray

Registration Date: 2023-09-20

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3139074.366417
FMO2-HF: Nuclear repulsion	3039554.048121
FMO2-HF: Total energy	-99520.318296
FMO2-MP2: Total energy	-99804.734188

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:MET)

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

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.
-32.499	-28.893	29.424	-13.987	-19.044	-0.078

Interaction energy analysis for fragmet #1(A:1:MET)

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 : -0.025

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	3	GLU	-1	-0.944	-0.987	2.418	-10.661	-5.502	1.940	-3.044	-4.055	-0.014
4	A	4	ALA	0	-0.003	0.008	4.541	0.774	0.868	-0.001	-0.017	-0.076	0.000
5	A	5	ARG	1	0.857	0.917	8.110	1.147	1.147	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.032	-0.022	10.164	0.142	0.142	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.818	-0.902	13.903	-0.680	-0.680	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.030	-0.012	16.479	0.105	0.105	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.050	0.027	17.148	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.050	-0.026	18.043	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.005	0.014	18.217	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.080	0.026	14.798	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.800	0.892	18.869	0.450	0.450	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.886	0.937	21.386	0.435	0.435	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.023	0.010	20.330	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.031	0.018	19.376	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.883	-0.959	22.521	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.061	-0.020	25.613	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.013	0.006	22.281	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.837	0.952	25.442	0.359	0.359	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.869	-0.922	26.355	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.090	-0.033	28.364	0.024	0.024	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.037	0.014	23.529	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.014	-0.010	24.433	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.807	-0.884	21.342	-0.402	-0.402	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.036	-0.016	19.792	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.051	0.014	15.315	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.044	-0.024	13.154	0.042	0.042	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.838	-0.899	12.198	-1.221	-1.221	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.051	-0.016	8.468	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.079	0.010	8.781	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.873	-0.932	9.080	-2.080	-2.080	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.058	-0.026	10.532	0.231	0.231	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.016	-0.007	12.538	0.154	0.154	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.005	0.005	10.436	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.004	-0.003	13.920	0.191	0.191	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.019	0.008	16.159	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.013	-0.012	18.879	0.099	0.099	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.037	0.032	21.638	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.004	0.009	23.849	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.799	-0.894	27.497	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.032	0.009	28.855	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.156	-0.083	30.894	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.019	-0.018	29.948	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.034	-0.007	32.893	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.022	-0.013	31.984	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.005	0.012	25.872	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.006	0.000	24.500	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.015	-0.003	23.251	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.030	-0.012	17.156	0.046	0.046	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.003	0.003	17.594	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.021	-0.016	15.813	0.080	0.080	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.879	0.919	15.458	0.604	0.604	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.085	0.039	12.795	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.936	13.840	-0.847	-0.847	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.040	-0.022	16.052	0.109	0.109	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.097	-0.038	11.053	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.043	0.027	11.999	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.026	0.001	7.152	0.163	0.163	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.011	-0.053	8.024	-0.272	-0.272	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.800	0.861	2.630	-4.478	-7.139	9.486	-1.908	-4.918	0.010
62	A	62	CYS	0	0.008	0.012	4.458	-1.628	-1.510	-0.001	-0.050	-0.067	0.000
63	A	63	ASP	-1	-0.805	-0.841	2.030	-0.306	0.745	4.481	-2.410	-3.123	-0.010
64	A	64	ARG	1	0.925	0.969	3.626	2.973	3.305	0.004	-0.042	-0.294	0.000
65	A	65	ASN	0	-0.058	-0.039	5.284	-0.448	-0.464	-0.001	0.000	0.017	0.000
66	A	66	ILE	0	0.006	0.014	5.363	0.323	0.323	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.040	0.028	8.184	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.011	-0.004	7.903	0.101	0.101	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.100	0.061	11.914	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.046	-0.034	12.898	0.057	0.057	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.042	0.010	16.929	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.014	-0.014	19.648	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.012	0.011	21.845	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.040	-0.041	20.360	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.068	0.045	16.193	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.001	-0.024	19.538	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.825	0.905	22.464	0.270	0.270	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.039	0.040	16.236	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.047	0.024	16.334	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.838	0.912	19.618	0.321	0.321	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.037	-0.008	19.715	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.012	0.038	17.959	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.007	-0.001	19.936	0.029	0.029	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.068	-0.047	20.872	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.797	-0.925	21.723	-0.369	-0.369	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.782	-0.845	17.602	-0.386	-0.386	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.015	0.004	13.079	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.040	-0.004	11.885	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.032	0.008	6.897	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.034	-0.016	8.430	0.230	0.230	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.872	0.936	2.884	-1.479	-0.704	0.134	-0.164	-0.745	-0.001
92	A	92	ALA	0	0.009	-0.015	4.003	1.062	1.351	-0.001	-0.043	-0.244	0.000
93	A	93	ASP	-1	-0.831	-0.901	1.935	-3.381	-2.008	4.874	-3.966	-2.282	-0.021
94	A	94	ASP	-1	-0.850	-0.936	1.888	-10.841	-13.838	8.508	-2.292	-3.219	-0.042
95	A	95	SER	0	-0.057	-0.046	4.106	-0.296	-0.207	0.001	-0.051	-0.038	0.000
96	A	96	PRO	0	0.007	0.024	7.425	0.254	0.254	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.910	-0.960	8.444	0.154	0.154	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.045	-0.039	10.294	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.001	0.006	8.864	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.015	-0.022	7.369	0.185	0.185	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.036	-0.024	8.756	-0.346	-0.346	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.012	0.014	8.823	0.127	0.127	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.060	-0.048	11.396	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.852	-0.939	12.480	-0.557	-0.557	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.056	-0.027	15.652	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.019	0.006	19.351	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.954	-0.978	21.040	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.110	-0.068	22.588	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.888	-0.918	20.190	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.777	0.876	19.099	0.343	0.343	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.033	0.002	13.716	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.085	-0.042	15.871	0.056	0.056	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.883	-0.933	10.995	-0.251	-0.251	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.057	-0.037	12.990	0.114	0.114	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.814	-0.882	11.773	-0.273	-0.273	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.083	-0.043	13.425	0.096	0.096	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.943	0.960	13.845	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.008	0.028	10.197	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.103	-0.050	14.794	0.103	0.103	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.946	-0.973	16.076	-0.388	-0.388	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.046	-0.016	17.185	0.039	0.039	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.901	-0.938	17.336	-0.402	-0.402	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.048	-0.028	16.030	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.938	-0.976	18.502	-0.295	-0.295	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.060	-0.041	19.316	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.022	0.016	23.379	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.030	-0.014	25.576	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.010	-0.002	25.389	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.032	-0.001	26.809	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.884	-0.962	28.640	-0.345	-0.345	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.110	-0.035	31.088	0.022	0.022	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.915	-0.956	33.812	-0.227	-0.227	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.025	-0.021	32.773	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.042	0.032	38.695	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.013	-0.014	41.380	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.018	0.008	36.977	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.044	-0.027	39.333	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.831	-0.876	35.029	-0.295	-0.295	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.026	-0.010	38.002	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.044	0.013	37.571	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.002	-0.032	33.734	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.017	-0.004	36.232	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.858	-0.908	38.155	-0.165	-0.165	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.081	0.028	36.233	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.041	0.009	35.129	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.705	0.844	38.944	0.178	0.178	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.050	0.029	42.401	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.006	-0.001	40.278	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.900	0.929	38.539	0.210	0.210	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.921	-0.952	42.926	-0.151	-0.151	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.016	-0.020	46.041	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.026	-0.014	43.067	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.036	-0.005	45.439	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.051	-0.019	48.121	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.015	-0.035	48.601	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.879	-0.925	45.157	-0.150	-0.150	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.073	-0.047	44.452	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.001	0.010	43.299	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.004	-0.008	45.763	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.007	0.007	41.854	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.771	-0.859	46.030	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.023	0.016	45.035	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.055	0.012	47.098	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.905	0.941	46.311	0.157	0.157	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.853	-0.909	49.624	-0.122	-0.122	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.040	-0.036	48.117	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.000	0.011	44.159	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.767	0.877	47.452	0.130	0.130	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.019	0.009	42.475	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.026	-0.043	47.899	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.002	0.013	48.869	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.025	0.003	50.877	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.025	0.029	52.318	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.932	-0.961	53.875	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.052	-0.018	53.482	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.038	0.016	56.136	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.028	-0.004	54.982	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.019	-0.014	52.594	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.004	-0.021	51.619	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.011	0.014	47.858	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.037	-0.018	49.275	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.029	0.032	44.228	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.832	0.884	48.672	0.129	0.129	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.002	-0.007	46.037	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.013	0.022	46.533	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.007	0.009	43.394	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.008	-0.031	44.593	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.007	0.016	40.998	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.834	-0.915	42.539	-0.147	-0.147	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.821	0.902	42.995	0.144	0.144	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.014	0.018	38.328	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.792	-0.885	36.923	-0.249	-0.249	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.021	-0.018	40.149	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.003	0.026	40.990	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.009	-0.005	41.481	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.047	-0.027	40.122	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.029	0.015	41.662	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.015	0.005	40.579	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.037	-0.017	42.375	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.028	0.011	43.925	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.939	-0.974	45.734	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.047	-0.029	46.426	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.042	0.039	43.706	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.007	-0.012	46.934	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	0.016	42.028	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.027	0.015	45.245	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.053	0.026	39.649	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.016	-0.008	39.977	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.043	0.008	40.087	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.956	0.988	37.175	0.203	0.203	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.017	-0.034	34.338	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.055	0.038	35.365	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.005	0.000	36.518	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.046	32.859	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.083	0.044	31.898	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.049	-0.003	32.003	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.831	0.927	30.752	0.288	0.288	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.043	0.025	28.683	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.038	-0.044	29.662	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.048	-0.024	28.544	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.048	-0.011	24.262	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.015	0.012	27.630	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.048	-0.015	30.170	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.791	0.899	32.822	0.269	0.269	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.007	-0.003	32.712	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	-0.009	33.373	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.040	-0.021	34.634	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	CYS	0	-0.016	0.010	35.081	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.019	-0.009	37.175	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.037	-0.008	39.485	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.015	-0.008	41.147	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.927	-0.950	40.836	-0.159	-0.159	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.048	-0.019	35.972	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.037	-0.027	33.989	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.043	-0.010	35.973	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.000	0.014	30.250	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.028	-0.020	32.651	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.815	-0.891	28.237	-0.438	-0.438	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.006	28.086	0.031	0.031	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.060	0.026	26.974	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.018	-0.003	21.210	0.021	0.021	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.006	0.012	22.950	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.005	-0.006	18.924	0.029	0.029	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.005	-0.001	19.723	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.030	-0.001	21.932	0.064	0.064	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.003	-0.002	22.908	-0.055	-0.055	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.808	0.882	25.231	0.494	0.494	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.019	0.005	27.409	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.042	0.020	27.478	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.023	31.894	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.062	0.023	35.256	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.000	0.008	37.721	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.841	0.924	41.377	0.164	0.164	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.018	0.013	44.054	0.008	0.008	0.000	0.000	0.000	0.000

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