FMO DATABASE

FMODB ID: G6MG1

Calculation Name: 5XSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XSQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6UY69

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	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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4356912.729377
FMO2-HF: Nuclear repulsion	4236774.243401
FMO2-HF: Total energy	-120138.485975
FMO2-MP2: Total energy	-120496.336853

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-198.253	-190.637	27.554	-14.839	-20.332	-0.169

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.930

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	7	VAL	0	-0.024	0.003	3.864	0.138	2.066	-0.014	-0.892	-1.022	0.003
4	A	8	ILE	0	0.027	0.017	6.077	1.852	1.852	0.000	0.000	0.000	0.000
5	A	9	LEU	0	-0.030	-0.017	9.723	0.136	0.136	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.040	0.014	12.534	0.912	0.912	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.806	-0.888	15.911	-15.105	-15.105	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.003	-0.014	18.928	0.749	0.749	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.001	-0.011	22.612	-0.270	-0.270	0.000	0.000	0.000	0.000
10	A	14	HIS	0	0.052	0.028	24.552	0.358	0.358	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.017	0.014	18.381	0.267	0.267	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.079	0.042	22.122	-0.324	-0.324	0.000	0.000	0.000	0.000
13	A	17	SER	0	0.021	0.021	24.371	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.021	0.015	19.174	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	19	CYS	0	-0.002	-0.007	19.456	-0.616	-0.616	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.012	-0.022	20.499	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.042	0.024	22.571	0.026	0.026	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.004	0.016	16.061	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.039	-0.017	19.243	-0.181	-0.181	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.754	-0.841	21.013	-11.661	-11.661	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.022	0.022	19.685	0.298	0.298	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.005	-0.002	15.796	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.044	-0.041	19.771	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.040	-0.021	23.328	0.593	0.593	0.000	0.000	0.000	0.000
25	A	29	GLY	0	-0.059	-0.026	21.408	0.295	0.295	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.055	-0.021	19.187	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.892	-0.941	14.988	-18.917	-18.917	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.010	-0.016	13.472	0.461	0.461	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.038	0.017	12.471	-0.401	-0.401	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.878	-0.928	7.462	-23.732	-23.732	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.010	0.016	8.068	-2.229	-2.229	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.023	0.003	10.508	0.099	0.099	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.727	-0.851	5.503	-44.100	-44.100	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.049	0.024	8.571	-0.396	-0.396	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.053	0.024	9.605	1.280	1.280	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.008	0.002	11.555	1.282	1.282	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.014	0.022	8.643	0.775	0.775	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.023	-0.035	11.988	1.517	1.517	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.010	0.002	14.905	1.155	1.155	0.000	0.000	0.000	0.000
40	A	44	CYS	0	-0.059	-0.028	13.717	0.824	0.824	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.002	-0.008	14.050	0.843	0.843	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.802	-0.896	16.696	-13.476	-13.476	0.000	0.000	0.000	0.000
43	A	47	HIS	0	-0.052	-0.034	19.451	1.175	1.175	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.072	-0.064	17.068	0.131	0.131	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.017	-0.023	15.798	0.098	0.098	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.044	-0.002	20.433	0.723	0.723	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.023	-0.022	19.622	0.098	0.098	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.839	-0.889	20.470	-14.558	-14.558	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.875	0.906	16.311	15.549	15.549	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.883	-0.927	16.663	-17.383	-17.383	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.868	0.918	18.942	12.824	12.824	0.000	0.000	0.000	0.000
52	A	56	PHE	0	0.025	0.024	10.743	-0.361	-0.361	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.005	-0.006	12.813	-2.802	-2.802	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.019	-0.010	15.111	-0.650	-0.650	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.042	-0.007	15.002	0.152	0.152	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.001	-0.023	14.203	-1.476	-1.476	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.033	0.030	10.989	-1.995	-1.995	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.037	0.028	9.880	-3.495	-3.495	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.947	0.973	9.674	19.233	19.233	0.000	0.000	0.000	0.000
60	A	64	TYR	0	0.021	0.005	7.982	-2.821	-2.821	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.007	0.006	5.149	-4.683	-4.683	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.872	0.928	4.471	16.852	16.929	-0.001	-0.008	-0.068	0.000
63	A	67	ASP	-1	-0.958	-0.967	6.401	-32.183	-32.183	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.048	-0.013	3.324	-0.548	0.244	0.007	-0.426	-0.373	-0.002
65	A	69	GLY	0	0.012	0.009	1.744	-46.765	-48.119	11.110	-5.669	-4.088	-0.077
66	A	70	TYR	0	-0.113	-0.080	2.221	-40.458	-36.190	16.256	-7.357	-13.168	-0.084
67	A	71	GLU	-1	-0.871	-0.925	2.972	-32.692	-30.790	0.197	-0.478	-1.620	-0.009
68	A	72	PHE	0	-0.037	-0.032	5.345	-0.569	-0.566	-0.001	-0.009	0.007	0.000
69	A	73	ASP	-1	-0.817	-0.885	6.941	-27.745	-27.745	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.013	-0.020	10.081	0.600	0.600	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.021	0.024	13.163	0.900	0.900	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.839	0.907	15.709	15.101	15.101	0.000	0.000	0.000	0.000
73	A	77	ASN	0	-0.054	-0.025	19.057	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.026	0.002	21.838	0.470	0.470	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.886	-0.922	24.820	-10.288	-10.288	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.056	-0.024	23.282	0.231	0.231	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.018	-0.016	25.042	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.829	0.891	24.880	10.913	10.913	0.000	0.000	0.000	0.000
79	A	83	PHE	0	0.037	0.009	15.714	-0.148	-0.148	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.007	-0.007	20.101	-0.409	-0.409	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.801	-0.884	21.506	-11.374	-11.374	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.019	-0.010	17.929	0.022	0.022	0.000	0.000	0.000	0.000
83	A	87	ILE	0	-0.024	0.004	15.895	-0.968	-0.968	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.026	0.017	13.697	0.810	0.810	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.039	-0.033	17.026	0.550	0.550	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.885	-0.938	13.624	-16.618	-16.618	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.031	0.013	17.566	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	92	HIS	0	0.005	0.015	12.041	1.385	1.385	0.000	0.000	0.000	0.000
89	A	93	TYR	0	0.002	-0.028	10.549	0.173	0.173	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.053	-0.038	17.004	0.492	0.492	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.020	-0.023	18.854	0.465	0.465	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.023	0.033	15.235	0.350	0.350	0.000	0.000	0.000	0.000
93	A	97	ILE	0	0.033	0.007	19.389	0.425	0.425	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.077	-0.045	21.686	0.544	0.544	0.000	0.000	0.000	0.000
95	A	99	ALA	0	0.042	0.027	22.087	0.424	0.424	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.018	0.014	19.287	0.338	0.338	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.883	0.954	23.678	10.538	10.538	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.096	-0.062	26.772	0.467	0.467	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.028	-0.003	23.381	0.116	0.116	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.940	-0.966	27.187	-9.128	-9.128	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.051	-0.027	28.041	-0.228	-0.228	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.066	-0.048	27.765	0.405	0.405	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.908	-0.952	28.976	-9.272	-9.272	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.020	-0.017	27.523	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	109	GLN	0	-0.042	-0.015	28.999	0.166	0.166	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.979	0.973	28.939	9.596	9.596	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.043	0.028	27.711	0.119	0.119	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.816	0.888	25.816	11.208	11.208	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.034	0.020	20.636	-0.211	-0.211	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.106	0.059	21.999	-0.615	-0.615	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.034	-0.009	23.664	-0.156	-0.156	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.045	0.012	17.816	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.017	0.013	16.992	-0.395	-0.395	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.000	-0.011	20.181	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	119	PHE	0	0.012	0.018	22.886	0.049	0.049	0.000	0.000	0.000	0.000
116	A	120	CYS	0	-0.023	-0.017	18.052	-0.159	-0.159	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.045	-0.042	19.494	-0.191	-0.191	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.007	0.001	20.474	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.008	0.005	20.231	0.385	0.385	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.002	0.010	16.106	-0.104	-0.104	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.029	0.023	19.575	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.872	0.931	22.116	13.050	13.050	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.028	0.046	15.467	0.288	0.288	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.021	0.004	16.544	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.054	-0.017	18.893	0.203	0.203	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.038	0.009	22.198	0.287	0.287	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.810	-0.885	22.637	-12.352	-12.352	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.888	0.920	23.511	9.866	9.866	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.008	-0.002	24.996	0.257	0.257	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.057	-0.026	21.651	0.028	0.028	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.064	0.020	23.879	0.121	0.121	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.797	-0.874	26.142	-9.585	-9.585	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.825	0.931	25.659	12.007	12.007	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.048	0.024	24.664	0.133	0.133	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.003	-0.008	26.599	0.278	0.278	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.856	0.900	30.198	10.212	10.212	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.004	0.013	26.767	0.213	0.213	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.009	-0.006	28.498	0.089	0.089	0.000	0.000	0.000	0.000
139	A	143	THR	0	-0.055	-0.019	30.718	0.084	0.084	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.044	0.035	32.500	0.176	0.176	0.000	0.000	0.000	0.000
141	A	145	HIS	0	0.010	-0.008	28.602	-0.247	-0.247	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.014	-0.001	31.481	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.918	-0.958	35.254	-8.203	-8.203	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.030	-0.010	33.488	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.012	0.007	37.163	0.084	0.084	0.000	0.000	0.000	0.000
146	A	150	ILE	0	-0.052	-0.010	31.431	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.010	-0.012	29.173	-0.241	-0.241	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.000	-0.004	32.439	0.288	0.288	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.003	-0.010	26.212	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.010	0.008	29.105	0.361	0.361	0.000	0.000	0.000	0.000
151	A	155	ASN	0	0.053	0.008	31.146	-0.252	-0.252	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.040	0.023	29.878	0.101	0.101	0.000	0.000	0.000	0.000
153	A	157	TRP	0	0.011	0.000	25.458	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	158	LEU	0	0.015	0.005	27.706	-0.380	-0.380	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.002	0.004	29.740	0.144	0.144	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.005	-0.021	28.479	-0.389	-0.389	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.006	0.012	27.119	-0.357	-0.357	0.000	0.000	0.000	0.000
158	A	162	HIS	0	0.071	0.053	24.403	-0.302	-0.302	0.000	0.000	0.000	0.000
159	A	163	MET	0	-0.020	-0.005	23.676	-0.630	-0.630	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.873	0.924	22.926	11.349	11.349	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.029	0.031	20.073	-0.702	-0.702	0.000	0.000	0.000	0.000
162	A	166	ILE	0	0.016	0.012	19.054	-0.996	-0.996	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.006	0.003	18.303	-1.019	-1.019	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.013	0.006	17.169	-0.906	-0.906	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.026	0.027	14.539	-1.511	-1.511	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.005	0.008	13.368	-1.875	-1.875	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.827	0.905	13.375	15.841	15.841	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.040	-0.035	11.062	-1.738	-1.738	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.012	-0.012	8.903	-2.447	-2.447	0.000	0.000	0.000	0.000
170	A	174	PHE	0	-0.017	0.005	5.424	1.373	1.373	0.000	0.000	0.000	0.000
171	A	175	ILE	0	0.010	-0.007	5.339	2.821	2.821	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.016	0.008	8.178	2.464	2.464	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.807	0.890	10.444	28.786	28.786	0.000	0.000	0.000	0.000
174	A	178	PHE	0	-0.003	0.000	8.845	1.141	1.141	0.000	0.000	0.000	0.000
175	A	179	VAL	0	0.019	0.010	10.823	1.716	1.716	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.001	0.000	12.973	1.633	1.633	0.000	0.000	0.000	0.000
177	A	181	ILE	0	0.004	-0.007	13.724	1.228	1.228	0.000	0.000	0.000	0.000
178	A	182	HIS	0	0.042	0.043	13.509	0.114	0.114	0.000	0.000	0.000	0.000
179	A	183	GLN	0	0.044	0.010	15.524	0.848	0.848	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.001	-0.002	18.222	0.963	0.963	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.066	-0.017	18.946	0.939	0.939	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.066	-0.052	17.929	0.908	0.908	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.058	-0.003	20.845	0.425	0.425	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.031	-0.025	22.600	0.589	0.589	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.021	-0.023	26.130	0.123	0.123	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.015	0.024	28.083	0.342	0.342	0.000	0.000	0.000	0.000
187	A	191	HIS	0	-0.028	-0.019	29.597	0.017	0.017	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.820	-0.912	26.643	-11.750	-11.750	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.036	0.023	28.539	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	194	TYR	0	0.002	0.007	24.560	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.761	-0.882	22.378	-14.466	-14.466	0.000	0.000	0.000	0.000
192	A	196	SER	0	-0.060	-0.026	24.337	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	197	ILE	0	0.005	0.003	25.060	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	198	ILE	0	0.005	0.005	19.590	-0.232	-0.232	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.021	-0.013	22.043	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.011	-0.002	23.496	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	201	SER	0	0.005	-0.007	22.434	0.212	0.212	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.010	0.010	18.524	-0.224	-0.224	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.030	0.012	21.107	-0.147	-0.147	0.000	0.000	0.000	0.000
200	A	204	GLN	0	-0.087	-0.065	24.290	0.137	0.137	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.065	-0.045	18.296	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.864	0.957	20.182	14.184	14.184	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.019	-0.006	20.918	0.637	0.637	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.019	-0.014	20.109	0.593	0.593	0.000	0.000	0.000	0.000
205	A	209	GLY	0	0.003	-0.006	19.553	-0.808	-0.808	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.025	-0.024	18.041	-0.153	-0.153	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.000	-0.001	22.265	0.439	0.439	0.000	0.000	0.000	0.000
208	A	212	ILE	0	0.020	0.021	25.783	0.300	0.300	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.010	0.003	23.818	0.362	0.362	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.823	0.909	25.446	11.065	11.065	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.015	0.006	26.932	0.378	0.378	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.012	0.001	29.410	0.337	0.337	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.018	-0.015	26.727	0.211	0.211	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.851	-0.921	30.142	-9.963	-9.963	0.000	0.000	0.000	0.000
215	A	219	PHE	0	0.036	0.019	32.263	0.232	0.232	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.032	-0.009	31.476	0.242	0.242	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.060	-0.020	30.938	0.076	0.076	0.000	0.000	0.000	0.000
218	A	222	GLN	0	0.022	0.003	35.247	0.163	0.163	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.860	0.917	38.837	7.543	7.543	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.033	0.007	40.237	0.137	0.137	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.811	-0.902	41.339	-7.531	-7.531	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.032	-0.010	42.484	0.053	0.053	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.017	-0.008	38.503	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.025	-0.004	34.096	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.025	-0.002	36.531	-0.168	-0.168	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.035	-0.017	32.904	-0.164	-0.164	0.000	0.000	0.000	0.000
227	A	231	HIS	0	0.062	0.028	36.469	0.149	0.149	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.040	0.011	39.010	-0.113	-0.113	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.022	0.026	40.634	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.001	0.006	34.342	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.904	0.951	34.339	8.722	8.722	0.000	0.000	0.000	0.000
232	A	236	THR	0	0.018	0.017	39.007	0.117	0.117	0.000	0.000	0.000	0.000
233	A	237	SER	0	0.003	-0.025	39.021	-0.235	-0.235	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.894	0.953	38.774	7.921	7.921	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.045	0.043	34.858	-0.197	-0.197	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.972	0.994	34.272	8.164	8.164	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.029	0.000	32.240	-0.179	-0.179	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.712	-0.833	30.330	-9.872	-9.872	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.017	0.005	29.457	-0.437	-0.437	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.048	-0.020	29.210	-0.345	-0.345	0.000	0.000	0.000	0.000
241	A	245	SER	0	-0.002	-0.007	25.954	-0.497	-0.497	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.040	0.023	24.753	-0.623	-0.623	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.975	0.990	24.920	10.765	10.765	0.000	0.000	0.000	0.000
244	A	248	GLN	0	-0.013	0.011	21.658	-0.816	-0.816	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.035	0.020	20.440	-0.827	-0.827	0.000	0.000	0.000	0.000
246	A	250	LEU	0	0.027	0.012	20.001	-0.815	-0.815	0.000	0.000	0.000	0.000
247	A	251	SER	0	-0.054	-0.053	21.057	-0.244	-0.244	0.000	0.000	0.000	0.000
248	A	252	ASN	0	-0.034	-0.020	16.704	-1.672	-1.672	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.001	0.015	16.072	-1.185	-1.185	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.001	-0.009	17.046	-0.695	-0.695	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.803	0.887	12.288	21.935	21.935	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.014	0.003	11.369	-1.649	-1.649	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.024	0.017	14.312	-0.320	-0.320	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.878	-0.950	16.434	-17.588	-17.588	0.000	0.000	0.000	0.000
255	A	259	TYR	0	0.034	-0.004	11.775	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.004	0.013	15.532	-0.281	-0.281	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.055	-0.032	17.011	0.047	0.047	0.000	0.000	0.000	0.000
258	A	262	PHE	0	0.062	0.029	15.192	0.808	0.808	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.012	0.016	13.207	-0.945	-0.945	0.000	0.000	0.000	0.000
260	A	264	ARG	1	0.790	0.883	13.000	14.674	14.674	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.017	-0.018	14.547	-0.300	-0.300	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.016	-0.009	10.013	-0.604	-0.604	0.000	0.000	0.000	0.000
263	A	267	ASN	0	-0.047	-0.017	9.249	-1.310	-1.310	0.000	0.000	0.000	0.000
264	A	268	LEU	0	0.033	0.030	8.288	-2.164	-2.164	0.000	0.000	0.000	0.000
265	A	269	SER	0	0.053	0.013	9.466	2.866	2.866	0.000	0.000	0.000	0.000
266	A	270	GLY	0	0.021	0.007	11.062	0.957	0.957	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.010	0.000	14.041	1.514	1.514	0.000	0.000	0.000	0.000
268	A	272	ASN	0	-0.009	-0.003	15.116	0.193	0.193	0.000	0.000	0.000	0.000
269	A	273	ASN	0	0.053	0.027	17.707	0.133	0.133	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.007	0.006	19.817	0.804	0.804	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.793	-0.888	21.563	-14.355	-14.355	0.000	0.000	0.000	0.000
272	A	276	HIS	0	0.024	-0.001	23.792	-0.101	-0.101	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.021	0.021	27.286	0.377	0.377	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.038	-0.011	23.451	0.250	0.250	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.105	-0.060	24.305	0.210	0.210	0.000	0.000	0.000	0.000
276	A	280	PRO	0	0.049	0.044	30.395	0.143	0.143	0.000	0.000	0.000	0.000
277	A	281	GLN	0	-0.013	-0.039	33.835	0.557	0.557	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.025	-0.013	29.994	0.191	0.191	0.000	0.000	0.000	0.000
279	A	283	SER	0	0.002	-0.013	31.728	0.029	0.029	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.022	-0.008	33.895	0.142	0.142	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.001	-0.014	36.942	0.194	0.194	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.013	0.018	34.186	0.150	0.150	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.026	0.003	36.235	0.115	0.115	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.004	0.017	38.086	0.201	0.201	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.004	0.000	38.893	0.180	0.180	0.000	0.000	0.000	0.000
286	A	290	ALA	0	-0.001	-0.008	37.592	0.118	0.118	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.029	-0.038	39.712	0.135	0.135	0.000	0.000	0.000	0.000
288	A	292	ALA	0	-0.020	-0.003	42.828	0.159	0.159	0.000	0.000	0.000	0.000
289	A	293	HIS	0	-0.107	-0.045	41.700	0.100	0.100	0.000	0.000	0.000	0.000
290	A	294	GLY	0	-0.012	0.002	43.756	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	295	SER	0	-0.045	-0.011	39.215	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	296	THR	0	-0.020	-0.021	38.755	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	297	LEU	0	0.002	0.007	33.562	-0.198	-0.198	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.018	-0.001	32.103	0.054	0.054	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.028	0.008	31.196	-0.323	-0.323	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.037	-0.006	31.696	-0.237	-0.237	0.000	0.000	0.000	0.000
297	A	301	ASN	0	0.003	-0.005	33.804	0.109	0.109	0.000	0.000	0.000	0.000
298	A	302	VAL	0	0.002	0.017	36.269	-0.108	-0.108	0.000	0.000	0.000	0.000
299	A	303	GLY	0	0.039	0.026	37.680	0.192	0.192	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.885	-0.966	39.457	-7.138	-7.138	0.000	0.000	0.000	0.000
301	A	305	GLN	0	0.034	0.040	39.269	-0.158	-0.158	0.000	0.000	0.000	0.000
302	A	306	TYR	0	-0.074	-0.056	37.615	-0.084	-0.084	0.000	0.000	0.000	0.000
303	A	307	GLN	0	0.013	0.000	40.808	-0.119	-0.119	0.000	0.000	0.000	0.000
304	A	308	GLN	0	0.044	0.029	43.299	0.083	0.083	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.043	-0.017	38.933	0.059	0.059	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.843	0.915	40.227	7.301	7.301	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.780	-0.889	42.149	-7.014	-7.014	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.040	-0.015	44.683	0.082	0.082	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.027	-0.024	41.297	0.045	0.045	0.000	0.000	0.000	0.000
310	A	314	HIS	0	-0.031	-0.015	43.325	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	315	ASP	-1	-0.827	-0.904	45.071	-6.277	-6.277	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.022	-0.004	45.787	0.142	0.142	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.803	-0.894	43.123	-7.433	-7.433	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.011	-0.003	45.921	0.067	0.067	0.000	0.000	0.000	0.000
315	A	319	LYS	1	0.720	0.856	48.929	6.357	6.357	0.000	0.000	0.000	0.000
316	A	320	LEU	0	-0.068	-0.029	44.982	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)