FMO DATABASE

FMODB ID: 8N2RY

Calculation Name: 3MSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSY

Chain ID: A

ChEMBL ID:

UniProt ID: A4AFX2

Base Structure: X-ray

Registration Date: 2023-09-26

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5844506.441783
FMO2-HF: Nuclear repulsion	5704635.365416
FMO2-HF: Total energy	-139871.076367
FMO2-MP2: Total energy	-140275.430222

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:28:ILE)

Summations of interaction energy for fragment #1(A:28:ILE)

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.
-19.538	-5.876	13.706	-9.132	-18.234	-0.044

Interaction energy analysis for fragmet #1(A:28:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015

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	30	MET	0	0.047	0.049	3.821	-1.556	0.692	-0.013	-1.074	-1.161	0.006
4	A	31	VAL	0	-0.060	-0.032	5.714	0.389	0.389	0.000	0.000	0.000	0.000
5	A	32	ALA	0	0.005	-0.011	8.151	0.255	0.255	0.000	0.000	0.000	0.000
6	A	33	PRO	0	-0.035	0.013	9.371	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.015	-0.019	11.487	0.053	0.053	0.000	0.000	0.000	0.000
8	A	35	ALA	0	0.028	0.015	13.983	0.005	0.005	0.000	0.000	0.000	0.000
9	A	36	ARG	1	0.826	0.902	16.715	0.118	0.118	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.877	-0.921	19.128	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	38	PHE	0	-0.006	-0.009	21.477	0.006	0.006	0.000	0.000	0.000	0.000
12	A	39	ARG	1	0.913	0.935	24.879	0.088	0.088	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.021	0.037	28.050	0.003	0.003	0.000	0.000	0.000	0.000
14	A	41	SER	0	-0.040	-0.037	30.033	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	42	HIS	0	-0.026	-0.007	32.361	0.002	0.002	0.000	0.000	0.000	0.000
16	A	43	TYR	0	-0.030	-0.026	35.623	0.001	0.001	0.000	0.000	0.000	0.000
17	A	44	HIS	0	0.015	-0.010	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	45	MET	0	-0.028	0.007	35.408	0.000	0.000	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.065	-0.036	34.936	0.000	0.000	0.000	0.000	0.000	0.000
20	A	47	HIS	0	-0.031	-0.023	31.523	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	48	ARG	1	0.760	0.884	23.863	0.035	0.035	0.000	0.000	0.000	0.000
22	A	49	ALA	0	-0.029	-0.024	26.207	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.013	0.013	20.664	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	51	ILE	0	0.028	0.008	17.547	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	52	VAL	0	-0.008	-0.013	15.142	0.006	0.006	0.000	0.000	0.000	0.000
26	A	53	THR	0	-0.023	-0.015	11.472	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.807	0.863	10.438	0.144	0.144	0.000	0.000	0.000	0.000
28	A	55	VAL	0	-0.008	-0.008	5.368	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	56	HIS	0	0.003	0.009	6.126	0.141	0.141	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.016	-0.033	2.117	-1.278	-1.200	4.479	-1.362	-3.195	-0.003
31	A	58	ASP	-1	-0.843	-0.940	2.472	-7.526	-3.871	2.872	-2.958	-3.568	-0.039
32	A	59	ALA	0	-0.031	0.003	2.474	0.434	0.909	1.525	-0.634	-1.366	0.001
33	A	60	GLY	0	-0.010	-0.013	3.822	-0.161	-0.159	0.001	0.025	-0.028	0.000
34	A	61	ILE	0	-0.051	-0.014	2.690	-1.044	0.041	0.309	-0.254	-1.139	0.001
35	A	62	ILE	0	0.020	0.011	5.195	-0.401	-0.349	-0.001	-0.001	-0.049	0.000
36	A	63	GLY	0	-0.029	0.002	6.089	0.186	0.186	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.826	-0.902	6.934	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.009	0.003	10.673	0.061	0.061	0.000	0.000	0.000	0.000
39	A	66	TYR	0	0.019	0.025	13.523	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	67	THR	0	-0.016	0.007	16.214	0.020	0.020	0.000	0.000	0.000	0.000
41	A	68	GLY	0	0.052	0.028	18.293	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.792	-0.898	21.792	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	70	GLU	-1	-0.862	-0.913	23.911	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	71	HIS	0	0.011	-0.020	25.826	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	72	GLU	-1	-0.908	-0.962	28.471	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	73	THR	0	0.019	0.015	27.016	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	74	MET	0	-0.041	0.005	23.573	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	75	PHE	0	0.040	-0.014	23.660	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.847	-0.900	24.845	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.020	-0.012	19.724	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.829	-0.929	19.686	-0.265	-0.265	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.837	0.912	19.790	0.148	0.148	0.000	0.000	0.000	0.000
53	A	80	ILE	0	-0.027	-0.001	19.526	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	81	ILE	0	0.005	0.002	14.769	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	82	HIS	0	-0.054	-0.025	16.052	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.947	-0.987	17.907	-0.275	-0.275	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.856	-0.900	19.682	-0.264	-0.264	0.000	0.000	0.000	0.000
58	A	85	LEU	0	-0.020	-0.003	14.453	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	86	ALA	0	0.027	0.032	13.353	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	87	PRO	0	-0.028	-0.014	13.314	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.122	-0.060	14.401	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	89	LEU	0	-0.002	-0.007	9.273	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.018	-0.009	9.014	-0.416	-0.416	0.000	0.000	0.000	0.000
64	A	91	GLY	0	-0.015	-0.010	8.430	0.181	0.181	0.000	0.000	0.000	0.000
65	A	92	GLN	0	-0.048	-0.011	7.593	0.056	0.056	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.864	-0.931	2.779	-7.493	-5.924	0.437	-0.866	-1.140	-0.009
67	A	94	ALA	0	0.020	-0.013	2.160	0.277	1.186	1.935	-0.918	-1.926	-0.001
68	A	95	MET	0	-0.017	-0.001	3.017	0.782	2.207	0.062	-0.330	-1.158	-0.001
69	A	96	ALA	0	-0.043	-0.010	4.582	0.521	0.628	-0.001	-0.013	-0.093	0.000
70	A	97	ILE	0	0.018	0.004	6.600	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	98	GLU	-1	-0.839	-0.921	9.232	-0.204	-0.204	0.000	0.000	0.000	0.000
72	A	99	ARG	1	0.899	0.945	8.631	1.066	1.066	0.000	0.000	0.000	0.000
73	A	100	LEU	0	0.018	0.020	6.995	0.033	0.033	0.000	0.000	0.000	0.000
74	A	101	TRP	0	0.015	-0.002	11.336	0.077	0.077	0.000	0.000	0.000	0.000
75	A	102	ASP	-1	-0.956	-0.982	13.626	-0.271	-0.271	0.000	0.000	0.000	0.000
76	A	103	SER	0	-0.085	-0.024	14.131	0.018	0.018	0.000	0.000	0.000	0.000
77	A	104	GLY	0	0.071	0.013	15.279	0.030	0.030	0.000	0.000	0.000	0.000
78	A	105	TYR	0	0.063	0.024	16.413	0.051	0.051	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.945	0.980	19.103	0.380	0.380	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.012	0.045	19.059	0.025	0.025	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.070	-0.045	21.267	0.030	0.030	0.000	0.000	0.000	0.000
82	A	109	PHE	0	-0.062	-0.041	23.382	0.017	0.017	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.869	-0.922	26.162	-0.152	-0.152	0.000	0.000	0.000	0.000
84	A	111	ILE	0	-0.031	-0.031	28.133	0.008	0.008	0.000	0.000	0.000	0.000
85	A	112	LEU	0	-0.075	-0.034	31.353	0.011	0.011	0.000	0.000	0.000	0.000
86	A	113	ARG	1	0.768	0.874	23.619	0.207	0.207	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.819	-0.903	28.998	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	115	ARG	1	0.924	0.945	25.898	0.117	0.117	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.868	0.899	24.674	0.072	0.072	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.018	0.026	23.578	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	118	GLY	0	0.046	0.014	21.352	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.043	-0.020	19.845	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	120	VAL	0	0.055	0.032	19.397	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.009	-0.001	18.021	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.034	-0.027	14.634	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	123	ALA	0	-0.014	0.005	14.401	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	124	ALA	0	0.012	0.019	14.082	0.012	0.012	0.000	0.000	0.000	0.000
98	A	125	VAL	0	0.031	0.016	10.397	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	126	ASN	0	-0.017	-0.020	9.700	0.014	0.014	0.000	0.000	0.000	0.000
100	A	127	THR	0	0.003	-0.029	9.971	0.060	0.060	0.000	0.000	0.000	0.000
101	A	128	ALA	0	-0.019	0.004	9.029	0.079	0.079	0.000	0.000	0.000	0.000
102	A	129	ILE	0	0.012	-0.004	5.022	0.071	0.071	0.000	0.000	0.000	0.000
103	A	130	TRP	0	0.026	-0.003	5.138	0.222	0.280	-0.001	0.000	-0.057	0.000
104	A	131	ASP	-1	-0.697	-0.826	6.711	0.493	0.493	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.025	0.017	2.816	-0.259	0.116	0.259	-0.136	-0.498	0.000
106	A	133	VAL	0	-0.009	-0.009	2.438	-0.710	0.571	0.986	-0.709	-1.558	0.000
107	A	134	GLY	0	0.037	0.020	3.249	0.538	0.231	0.022	0.427	-0.142	0.000
108	A	135	LYS	1	0.801	0.872	5.386	-0.257	-0.257	0.000	0.000	0.000	0.000
109	A	136	ALA	0	-0.027	-0.016	2.479	-0.728	-0.206	0.836	-0.318	-1.040	0.001
110	A	137	LEU	0	-0.035	-0.021	4.626	-0.069	0.059	-0.001	-0.011	-0.116	0.000
111	A	138	LYS	1	0.824	0.921	7.391	-1.600	-1.600	0.000	0.000	0.000	0.000
112	A	139	MET	0	0.018	0.009	9.125	-0.164	-0.164	0.000	0.000	0.000	0.000
113	A	140	PRO	0	-0.014	0.029	10.080	0.026	0.026	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.038	0.001	8.984	0.014	0.014	0.000	0.000	0.000	0.000
115	A	142	TRP	0	-0.019	-0.004	12.293	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.851	0.898	14.707	-0.390	-0.390	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.045	-0.019	8.252	0.005	0.005	0.000	0.000	0.000	0.000
118	A	145	TRP	0	-0.025	-0.036	11.190	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.000	0.002	14.613	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	147	GLY	0	-0.031	-0.007	17.586	0.006	0.006	0.000	0.000	0.000	0.000
121	A	148	TYR	0	-0.099	-0.005	18.832	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.858	0.940	21.879	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.003	-0.002	20.763	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.896	-0.946	21.979	0.111	0.111	0.000	0.000	0.000	0.000
125	A	152	LEU	0	-0.028	-0.025	22.782	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	PRO	0	0.037	0.036	26.675	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	MET	0	-0.023	-0.010	24.428	0.001	0.001	0.000	0.000	0.000	0.000
128	A	155	ILE	0	-0.020	0.012	29.052	0.000	0.000	0.000	0.000	0.000	0.000
129	A	156	ALA	0	0.042	0.004	30.400	0.000	0.000	0.000	0.000	0.000	0.000
130	A	157	ILE	0	-0.048	-0.017	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	158	GLY	0	0.034	0.001	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.005	0.000	37.080	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	160	TYR	0	-0.047	-0.023	33.957	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	161	TYR	0	-0.004	-0.035	40.696	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLY	0	-0.020	-0.016	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.924	-0.962	44.395	0.000	0.000	0.000	0.000	0.000	0.000
137	A	164	PRO	0	-0.037	-0.014	40.463	0.001	0.001	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.027	-0.012	37.175	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	GLY	0	0.002	0.012	41.755	0.002	0.002	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.063	-0.056	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.035	0.009	44.612	0.001	0.001	0.000	0.000	0.000	0.000
142	A	169	ALA	0	0.002	-0.010	44.479	0.002	0.002	0.000	0.000	0.000	0.000
143	A	170	ASP	-1	-0.833	-0.880	45.517	0.011	0.011	0.000	0.000	0.000	0.000
144	A	171	GLU	-1	-0.759	-0.854	39.008	0.007	0.007	0.000	0.000	0.000	0.000
145	A	172	MET	0	-0.030	-0.019	40.416	0.002	0.002	0.000	0.000	0.000	0.000
146	A	173	HIS	0	-0.014	-0.012	40.877	0.002	0.002	0.000	0.000	0.000	0.000
147	A	174	ASN	0	-0.033	-0.004	39.001	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	TYR	0	-0.041	-0.071	35.244	0.003	0.003	0.000	0.000	0.000	0.000
149	A	176	GLN	0	-0.014	-0.022	36.738	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.949	-0.957	38.437	0.028	0.028	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.106	-0.054	33.947	0.004	0.004	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.010	0.003	33.743	0.005	0.005	0.000	0.000	0.000	0.000
153	A	180	LEU	0	-0.062	-0.032	30.889	0.005	0.005	0.000	0.000	0.000	0.000
154	A	181	ALA	0	0.018	-0.004	32.665	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	182	GLY	0	0.011	-0.011	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	183	VAL	0	-0.046	-0.021	35.025	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.753	0.848	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	185	PHE	0	0.022	0.002	35.629	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	LYS	1	0.838	0.916	34.028	0.013	0.013	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.020	-0.026	39.656	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	GLY	0	-0.014	-0.020	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	GLY	0	-0.014	0.003	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.077	-0.023	45.682	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	SER	0	-0.073	-0.075	49.051	0.000	0.000	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.033	0.004	49.532	0.001	0.001	0.000	0.000	0.000	0.000
166	A	193	ALA	0	-0.030	-0.027	50.546	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.783	-0.856	51.064	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.669	-0.817	46.229	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.027	0.023	47.483	0.002	0.002	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.020	0.011	49.235	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	ARG	1	0.805	0.898	43.170	0.004	0.004	0.000	0.000	0.000	0.000
172	A	199	ILE	0	0.019	0.001	43.761	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	THR	0	-0.018	-0.032	46.016	0.002	0.002	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.019	0.001	48.404	0.002	0.002	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.042	0.015	43.330	0.001	0.001	0.000	0.000	0.000	0.000
176	A	203	ARG	1	0.805	0.873	41.944	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.964	-0.986	46.207	0.016	0.016	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.098	-0.030	46.201	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ALA	0	0.004	0.006	42.382	0.001	0.001	0.000	0.000	0.000	0.000
180	A	207	GLY	0	0.045	0.045	44.227	0.003	0.003	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.898	-0.954	44.946	0.023	0.023	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-1.026	-1.005	40.949	0.037	0.037	0.000	0.000	0.000	0.000
183	A	210	PHE	0	0.031	0.017	37.966	0.001	0.001	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.051	-0.021	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	212	ILE	0	0.052	0.034	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	213	CYS	0	-0.068	-0.014	33.736	0.001	0.001	0.000	0.000	0.000	0.000
187	A	214	ILE	0	0.006	0.012	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	215	ASP	-1	-0.766	-0.886	34.948	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	216	ALA	0	-0.009	0.008	37.655	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.035	-0.011	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	218	GLN	0	-0.008	-0.023	35.393	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	GLY	0	0.017	0.026	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	220	TYR	0	-0.035	-0.009	42.480	0.001	0.001	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.895	0.952	44.770	0.019	0.019	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.068	0.018	45.693	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	ALA	0	-0.002	-0.008	47.180	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.004	-0.002	48.602	0.001	0.001	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.054	0.030	44.519	0.001	0.001	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.007	-0.001	46.527	0.002	0.002	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.850	-0.898	48.385	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	228	LEU	0	0.014	0.003	44.588	0.001	0.001	0.000	0.000	0.000	0.000
202	A	229	SER	0	0.015	0.008	44.572	0.002	0.002	0.000	0.000	0.000	0.000
203	A	230	ARG	1	0.845	0.901	46.662	0.001	0.001	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.793	0.875	50.046	0.002	0.002	0.000	0.000	0.000	0.000
205	A	232	ILE	0	0.001	0.007	44.187	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.019	-0.002	47.007	0.002	0.002	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.938	-0.961	47.867	0.014	0.014	0.000	0.000	0.000	0.000
208	A	235	LEU	0	-0.037	-0.010	46.181	0.001	0.001	0.000	0.000	0.000	0.000
209	A	236	ASN	0	-0.041	-0.015	42.093	0.001	0.001	0.000	0.000	0.000	0.000
210	A	237	ILE	0	0.008	0.013	40.339	0.001	0.001	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.886	0.950	32.928	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	239	TRP	0	-0.021	-0.062	30.178	0.003	0.003	0.000	0.000	0.000	0.000
213	A	240	PHE	0	-0.021	-0.011	37.614	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	241	GLU	-1	-0.753	-0.870	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.837	-0.911	33.147	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	243	PRO	0	0.014	0.019	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	244	VAL	0	-0.029	-0.033	40.619	0.000	0.000	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.826	-0.909	40.434	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	246	TRP	0	0.071	0.021	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	247	HIS	0	-0.099	-0.047	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	248	ASN	0	-0.039	-0.030	41.279	0.001	0.001	0.000	0.000	0.000	0.000
222	A	249	ASP	-1	-0.698	-0.827	36.085	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.818	0.890	34.235	0.042	0.042	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.939	0.958	38.718	0.031	0.031	0.000	0.000	0.000	0.000
225	A	252	SER	0	0.010	0.016	42.325	0.003	0.003	0.000	0.000	0.000	0.000
226	A	253	MET	0	-0.018	-0.013	35.488	0.003	0.003	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.895	0.955	40.632	0.014	0.014	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.886	-0.928	41.727	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	256	VAL	0	-0.048	-0.025	42.843	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	ARG	1	0.833	0.904	38.000	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	258	TYR	0	-0.038	-0.026	41.686	0.002	0.002	0.000	0.000	0.000	0.000
232	A	259	GLN	0	-0.066	-0.020	45.824	0.001	0.001	0.000	0.000	0.000	0.000
233	A	260	GLY	0	0.016	0.010	46.259	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	SER	0	-0.008	-0.013	46.372	0.000	0.000	0.000	0.000	0.000	0.000
235	A	262	VAL	0	-0.027	-0.003	41.325	0.002	0.002	0.000	0.000	0.000	0.000
236	A	263	PRO	0	-0.002	0.014	37.439	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.029	0.015	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	CYS	0	-0.047	-0.006	31.945	0.001	0.001	0.000	0.000	0.000	0.000
239	A	266	ALA	0	0.074	0.028	32.538	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.068	0.014	29.080	0.003	0.003	0.000	0.000	0.000	0.000
241	A	268	GLN	0	0.010	0.020	27.331	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	269	THR	0	-0.023	-0.027	28.072	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	270	GLU	-1	-0.871	-0.924	28.214	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	271	PHE	0	-0.016	-0.004	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	272	SER	0	-0.016	-0.026	24.272	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.071	0.039	22.961	0.009	0.009	0.000	0.000	0.000	0.000
247	A	274	SER	0	-0.028	-0.022	24.992	0.011	0.011	0.000	0.000	0.000	0.000
248	A	275	GLY	0	0.042	0.044	28.229	0.005	0.005	0.000	0.000	0.000	0.000
249	A	276	CYS	0	0.011	-0.010	26.069	0.006	0.006	0.000	0.000	0.000	0.000
250	A	277	ARG	1	0.844	0.902	28.830	0.049	0.049	0.000	0.000	0.000	0.000
251	A	278	ASP	-1	-0.814	-0.872	30.333	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	279	LEU	0	-0.005	0.015	31.095	0.004	0.004	0.000	0.000	0.000	0.000
253	A	280	MET	0	-0.042	-0.012	27.646	0.004	0.004	0.000	0.000	0.000	0.000
254	A	281	GLU	-1	-0.874	-0.902	33.712	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	282	THR	0	-0.145	-0.082	35.863	0.001	0.001	0.000	0.000	0.000	0.000
256	A	283	GLY	0	-0.004	-0.001	37.313	0.001	0.001	0.000	0.000	0.000	0.000
257	A	284	ALA	0	-0.051	-0.039	36.382	0.002	0.002	0.000	0.000	0.000	0.000
258	A	285	ILE	0	-0.045	-0.021	31.225	0.001	0.001	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.793	-0.865	35.148	0.011	0.011	0.000	0.000	0.000	0.000
260	A	287	VAL	0	-0.037	-0.025	29.942	0.005	0.005	0.000	0.000	0.000	0.000
261	A	288	CYS	0	0.012	0.007	27.771	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	289	ASN	0	0.006	-0.007	26.982	0.002	0.002	0.000	0.000	0.000	0.000
263	A	290	PHE	0	0.016	0.006	21.467	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.788	-0.897	22.610	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	292	SER	0	0.042	0.000	17.173	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	293	SER	0	-0.079	-0.052	18.478	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	294	TRP	0	-0.010	-0.007	19.521	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	295	SER	0	-0.020	-0.001	21.253	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	296	GLY	0	0.009	0.007	18.090	0.001	0.001	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.057	0.034	15.111	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.010	0.004	12.853	0.008	0.008	0.000	0.000	0.000	0.000
272	A	299	THR	0	0.013	0.027	12.692	0.022	0.022	0.000	0.000	0.000	0.000
273	A	300	ALA	0	-0.023	-0.004	14.836	0.010	0.010	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.024	0.000	18.067	0.021	0.021	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.047	0.003	14.510	0.012	0.012	0.000	0.000	0.000	0.000
276	A	303	ARG	1	0.787	0.894	16.745	0.153	0.153	0.000	0.000	0.000	0.000
277	A	304	THR	0	-0.004	-0.012	20.714	0.002	0.002	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.022	0.017	21.143	0.005	0.005	0.000	0.000	0.000	0.000
279	A	306	ALA	0	0.016	0.007	21.698	0.006	0.006	0.000	0.000	0.000	0.000
280	A	307	ILE	0	-0.018	-0.010	23.548	0.002	0.002	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.057	0.016	26.307	0.002	0.002	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.055	-0.025	25.501	0.003	0.003	0.000	0.000	0.000	0.000
283	A	310	SER	0	-0.055	-0.023	28.316	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	TYR	0	-0.107	-0.083	30.536	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	312	ASP	-1	-0.966	-0.966	31.665	0.033	0.033	0.000	0.000	0.000	0.000
286	A	313	VAL	0	-0.054	-0.015	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.019	-0.001	29.238	0.002	0.002	0.000	0.000	0.000	0.000
288	A	315	MET	0	-0.018	0.019	23.070	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	316	GLY	0	0.063	0.022	26.581	0.008	0.008	0.000	0.000	0.000	0.000
290	A	317	HIS	0	-0.047	-0.059	21.000	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	318	HIS	0	-0.006	0.007	25.038	0.008	0.008	0.000	0.000	0.000	0.000
292	A	319	GLU	-1	-0.870	-0.947	24.768	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	320	GLU	-1	-0.739	-0.848	20.640	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	321	PRO	0	0.034	0.027	20.795	0.008	0.008	0.000	0.000	0.000	0.000
295	A	322	GLN	0	-0.085	-0.059	17.634	0.031	0.031	0.000	0.000	0.000	0.000
296	A	323	VAL	0	-0.012	-0.010	14.928	0.022	0.022	0.000	0.000	0.000	0.000
297	A	324	SER	0	0.024	0.010	17.276	0.024	0.024	0.000	0.000	0.000	0.000
298	A	325	THR	0	0.013	-0.002	19.623	0.016	0.016	0.000	0.000	0.000	0.000
299	A	326	HIS	0	0.034	0.009	14.900	0.029	0.029	0.000	0.000	0.000	0.000
300	A	327	LEU	0	-0.020	0.002	15.754	0.012	0.012	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.012	0.006	18.189	0.006	0.006	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.013	0.004	19.909	0.002	0.002	0.000	0.000	0.000	0.000
303	A	330	SER	0	-0.056	-0.027	17.471	0.004	0.004	0.000	0.000	0.000	0.000
304	A	331	GLN	0	-0.021	-0.021	18.977	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	332	PRO	0	0.020	-0.006	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	HIS	0	-0.037	-0.010	23.700	0.004	0.004	0.000	0.000	0.000	0.000
307	A	334	GLY	0	-0.005	0.010	24.878	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.081	-0.071	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	336	ILE	0	-0.028	-0.021	27.962	0.006	0.006	0.000	0.000	0.000	0.000
310	A	337	ALA	0	0.015	0.029	24.300	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	338	GLU	-1	-0.760	-0.882	25.876	0.005	0.005	0.000	0.000	0.000	0.000
312	A	339	CYS	0	-0.043	-0.015	26.237	0.000	0.000	0.000	0.000	0.000	0.000
313	A	340	PHE	0	0.031	0.022	27.914	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	HIS	0	0.091	0.051	30.957	0.003	0.003	0.000	0.000	0.000	0.000
315	A	342	PRO	0	-0.034	-0.019	31.466	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	343	ASP	-1	-0.828	-0.898	32.548	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.899	0.947	30.020	0.020	0.020	0.000	0.000	0.000	0.000
318	A	345	ASP	-1	-0.862	-0.927	26.446	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	346	PRO	0	0.032	0.025	28.505	0.006	0.006	0.000	0.000	0.000	0.000
320	A	347	PHE	0	0.037	0.009	23.324	0.007	0.007	0.000	0.000	0.000	0.000
321	A	348	TRP	0	0.090	0.049	20.622	0.010	0.010	0.000	0.000	0.000	0.000
322	A	349	TRP	0	-0.033	-0.040	24.414	0.015	0.015	0.000	0.000	0.000	0.000
323	A	350	ASN	0	-0.058	-0.023	26.587	0.008	0.008	0.000	0.000	0.000	0.000
324	A	351	MET	0	-0.023	0.012	19.546	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	ILE	0	-0.030	-0.016	19.050	0.007	0.007	0.000	0.000	0.000	0.000
326	A	353	THR	0	0.018	-0.003	20.862	0.005	0.005	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.054	-0.031	17.906	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	355	ARG	1	0.901	0.972	21.495	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	356	PRO	0	-0.034	-0.015	21.900	0.000	0.000	0.000	0.000	0.000	0.000
330	A	357	LYS	1	0.920	0.957	24.553	-0.102	-0.102	0.000	0.000	0.000	0.000
331	A	358	LEU	0	0.021	0.023	28.177	0.007	0.007	0.000	0.000	0.000	0.000
332	A	359	ASN	0	-0.030	-0.022	30.280	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	360	ASN	0	-0.005	-0.006	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	361	GLY	0	0.074	0.049	32.710	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	362	THR	0	-0.060	-0.027	28.653	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	363	LEU	0	-0.006	-0.001	22.601	0.002	0.002	0.000	0.000	0.000	0.000
337	A	364	THR	0	0.009	0.001	23.717	0.002	0.002	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.005	-0.005	18.031	0.002	0.002	0.000	0.000	0.000	0.000
339	A	366	SER	0	-0.018	-0.012	17.685	0.017	0.017	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.776	-0.896	16.867	0.350	0.350	0.000	0.000	0.000	0.000
341	A	368	ARG	1	0.698	0.833	14.296	-0.175	-0.175	0.000	0.000	0.000	0.000
342	A	369	PRO	0	-0.021	-0.010	9.483	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	370	GLY	0	0.015	0.018	8.888	-0.044	-0.044	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.041	0.006	9.554	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.027	0.002	12.184	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	373	TRP	0	-0.006	-0.022	14.134	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	374	ASP	-1	-0.856	-0.910	14.935	0.167	0.167	0.000	0.000	0.000	0.000
348	A	375	LEU	0	-0.012	0.006	15.439	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	376	ASN	0	0.031	0.031	18.561	0.005	0.005	0.000	0.000	0.000	0.000
350	A	377	TRP	0	-0.019	-0.048	15.230	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	378	ASP	-1	-0.927	-0.942	21.620	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	379	TYR	0	-0.054	-0.038	24.313	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	380	ILE	0	-0.053	-0.018	18.902	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.868	-0.911	23.065	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ILE)