FMO DATABASE

FMODB ID: N21KQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5853856.357817
FMO2-HF: Nuclear repulsion	5713984.278479
FMO2-HF: Total energy	-139872.079338
FMO2-MP2: Total energy	-140276.365525

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.
-19.679	-6.639	11.94	-8.313	-16.667	-0.043

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 : 0.026 / 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	0.050	0.041	3.883	-0.949	0.729	-0.008	-0.694	-0.976	0.003
4	A	31	VAL	0	-0.078	-0.040	5.815	0.407	0.407	0.000	0.000	0.000	0.000
5	A	32	ALA	0	-0.004	-0.007	8.522	0.258	0.258	0.000	0.000	0.000	0.000
6	A	33	PRO	0	0.010	0.024	9.837	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.033	-0.033	11.727	0.053	0.053	0.000	0.000	0.000	0.000
8	A	35	ALA	0	0.032	0.034	14.266	0.010	0.010	0.000	0.000	0.000	0.000
9	A	36	ARG	1	0.775	0.837	16.914	0.148	0.148	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.890	-0.933	19.584	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	38	PHE	0	0.004	-0.007	22.188	0.010	0.010	0.000	0.000	0.000	0.000
12	A	39	ARG	1	0.872	0.916	25.073	0.110	0.110	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.009	0.021	28.225	0.004	0.004	0.000	0.000	0.000	0.000
14	A	41	SER	0	-0.022	-0.026	30.234	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	42	HIS	0	-0.049	-0.016	32.662	0.003	0.003	0.000	0.000	0.000	0.000
16	A	43	TYR	0	-0.017	-0.024	36.149	0.002	0.002	0.000	0.000	0.000	0.000
17	A	44	HIS	0	0.014	-0.004	38.026	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	45	MET	0	-0.039	-0.002	35.747	0.000	0.000	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.072	-0.040	35.225	0.000	0.000	0.000	0.000	0.000	0.000
20	A	47	HIS	0	-0.010	-0.005	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	48	ARG	1	0.778	0.892	24.049	0.063	0.063	0.000	0.000	0.000	0.000
22	A	49	ALA	0	-0.036	-0.024	26.550	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.009	0.016	20.997	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	51	ILE	0	0.031	0.004	17.912	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	52	VAL	0	-0.008	0.000	15.557	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	53	THR	0	-0.013	-0.004	12.292	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.814	0.870	10.710	0.178	0.178	0.000	0.000	0.000	0.000
28	A	55	VAL	0	0.002	-0.009	5.876	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	56	HIS	0	-0.003	0.007	6.370	0.061	0.061	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.022	-0.035	2.311	-1.388	-0.489	1.920	-0.715	-2.103	-0.001
31	A	58	ASP	-1	-0.827	-0.926	2.527	-7.374	-3.537	2.021	-2.782	-3.077	-0.033
32	A	59	ALA	0	-0.023	-0.001	2.474	0.540	0.758	1.491	-0.507	-1.203	0.001
33	A	60	GLY	0	-0.018	-0.004	3.959	-0.338	-0.308	0.001	-0.005	-0.026	0.000
34	A	61	ILE	0	-0.066	-0.031	2.715	-0.780	0.174	0.191	-0.201	-0.944	0.001
35	A	62	ILE	0	0.021	0.017	5.671	-0.422	-0.422	0.000	0.000	0.000	0.000
36	A	63	GLY	0	-0.001	0.021	6.137	0.229	0.229	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.865	-0.941	7.017	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.025	0.011	10.690	0.065	0.065	0.000	0.000	0.000	0.000
39	A	66	TYR	0	0.019	0.010	13.793	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	67	THR	0	-0.058	-0.034	17.061	0.019	0.019	0.000	0.000	0.000	0.000
41	A	68	GLY	0	0.038	0.021	19.046	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.719	-0.855	22.415	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	70	GLU	-1	-0.844	-0.885	24.014	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	71	HIS	0	0.003	-0.017	26.352	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	72	GLU	-1	-0.914	-0.952	28.889	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	73	THR	0	0.000	-0.038	26.990	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	74	MET	0	-0.018	0.027	24.172	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	75	PHE	0	0.035	-0.013	23.851	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.864	-0.904	25.487	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.007	-0.006	19.954	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.812	-0.912	19.817	-0.308	-0.308	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.828	0.912	19.870	0.173	0.173	0.000	0.000	0.000	0.000
53	A	80	ILE	0	-0.018	0.000	19.559	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	81	ILE	0	-0.002	0.000	14.716	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	82	HIS	0	-0.070	-0.044	16.240	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.943	-0.988	18.171	-0.300	-0.300	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.857	-0.896	19.708	-0.289	-0.289	0.000	0.000	0.000	0.000
58	A	85	LEU	0	-0.016	0.005	14.553	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	86	ALA	0	0.033	0.038	13.561	-0.108	-0.108	0.000	0.000	0.000	0.000
60	A	87	PRO	0	-0.032	-0.021	13.892	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.121	-0.067	14.422	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	89	LEU	0	0.002	-0.006	9.210	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.017	-0.004	9.317	-0.401	-0.401	0.000	0.000	0.000	0.000
64	A	91	GLY	0	-0.013	-0.003	8.436	0.188	0.188	0.000	0.000	0.000	0.000
65	A	92	GLN	0	-0.035	-0.010	7.981	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.855	-0.934	2.421	-9.104	-7.699	1.408	-1.160	-1.653	-0.013
67	A	94	ALA	0	0.030	0.006	2.141	0.567	1.244	2.165	-0.917	-1.925	0.000
68	A	95	MET	0	-0.023	-0.010	3.109	1.024	2.264	0.040	-0.271	-1.008	-0.001
69	A	96	ALA	0	-0.041	-0.008	4.763	0.577	0.672	-0.001	-0.009	-0.084	0.000
70	A	97	ILE	0	0.023	0.006	6.198	0.023	0.023	0.000	0.000	0.000	0.000
71	A	98	GLU	-1	-0.799	-0.899	9.058	-0.262	-0.262	0.000	0.000	0.000	0.000
72	A	99	ARG	1	0.876	0.945	8.308	1.246	1.246	0.000	0.000	0.000	0.000
73	A	100	LEU	0	0.015	0.012	6.974	0.050	0.050	0.000	0.000	0.000	0.000
74	A	101	TRP	0	0.023	0.014	11.505	0.084	0.084	0.000	0.000	0.000	0.000
75	A	102	ASP	-1	-0.946	-0.975	14.056	-0.330	-0.330	0.000	0.000	0.000	0.000
76	A	103	SER	0	-0.084	-0.040	14.000	0.005	0.005	0.000	0.000	0.000	0.000
77	A	104	GLY	0	0.097	0.044	15.423	0.030	0.030	0.000	0.000	0.000	0.000
78	A	105	TYR	0	0.040	0.011	16.474	0.056	0.056	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.903	0.943	19.140	0.456	0.456	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.023	0.038	19.171	0.028	0.028	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.067	-0.039	21.357	0.033	0.033	0.000	0.000	0.000	0.000
82	A	109	PHE	0	-0.047	-0.028	23.241	0.019	0.019	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.801	-0.877	26.324	-0.172	-0.172	0.000	0.000	0.000	0.000
84	A	111	ILE	0	-0.050	-0.039	28.333	0.009	0.009	0.000	0.000	0.000	0.000
85	A	112	LEU	0	-0.062	-0.028	31.533	0.012	0.012	0.000	0.000	0.000	0.000
86	A	113	ARG	1	0.748	0.844	23.752	0.239	0.239	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.836	-0.914	29.323	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	115	ARG	1	0.874	0.916	25.897	0.144	0.144	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.870	0.910	24.942	0.096	0.096	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.006	0.008	23.689	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	118	GLY	0	0.025	0.010	21.652	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.057	-0.026	20.067	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	120	VAL	0	0.059	0.033	19.456	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	121	ALA	0	0.001	0.015	18.077	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.006	-0.012	14.908	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	123	ALA	0	-0.012	0.006	14.606	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	124	ALA	0	0.011	0.019	14.456	0.006	0.006	0.000	0.000	0.000	0.000
98	A	125	VAL	0	0.026	0.014	10.831	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	126	ASN	0	-0.010	-0.012	10.050	0.002	0.002	0.000	0.000	0.000	0.000
100	A	127	THR	0	0.015	-0.018	10.145	0.040	0.040	0.000	0.000	0.000	0.000
101	A	128	ALA	0	-0.012	0.011	9.375	0.070	0.070	0.000	0.000	0.000	0.000
102	A	129	ILE	0	0.017	-0.002	5.290	0.016	0.016	0.000	0.000	0.000	0.000
103	A	130	TRP	0	0.007	-0.012	5.293	0.187	0.187	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.724	-0.836	6.762	0.349	0.349	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.022	0.012	2.849	-0.221	0.152	0.168	-0.117	-0.424	0.000
106	A	133	VAL	0	-0.026	-0.011	2.462	-0.758	0.618	1.167	-0.822	-1.720	-0.001
107	A	134	GLY	0	0.034	0.024	3.294	0.625	0.383	0.015	0.367	-0.140	0.000
108	A	135	LYS	1	0.798	0.877	5.438	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	136	ALA	0	-0.008	-0.003	2.332	-0.557	-0.203	1.363	-0.461	-1.257	0.001
110	A	137	LEU	0	-0.035	-0.030	4.490	-0.016	0.130	-0.001	-0.019	-0.127	0.000
111	A	138	LYS	1	0.813	0.914	7.138	-1.690	-1.690	0.000	0.000	0.000	0.000
112	A	139	MET	0	0.006	0.004	9.039	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	140	PRO	0	-0.008	0.029	10.016	0.003	0.003	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.018	-0.006	8.802	0.015	0.015	0.000	0.000	0.000	0.000
115	A	142	TRP	0	-0.005	-0.001	12.384	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.818	0.884	14.454	-0.390	-0.390	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.063	-0.033	8.108	0.010	0.010	0.000	0.000	0.000	0.000
118	A	145	TRP	0	0.013	-0.014	11.191	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	146	GLY	0	-0.007	0.001	14.734	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	147	GLY	0	-0.032	-0.009	17.716	0.008	0.008	0.000	0.000	0.000	0.000
121	A	148	TYR	0	-0.081	-0.006	18.897	0.003	0.003	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.817	0.909	21.927	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.002	0.004	20.718	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.865	-0.921	21.711	0.098	0.098	0.000	0.000	0.000	0.000
125	A	152	LEU	0	-0.014	-0.012	23.043	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	PRO	0	0.017	0.023	26.761	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	MET	0	-0.033	-0.005	24.542	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	155	ILE	0	-0.005	0.011	29.087	0.001	0.001	0.000	0.000	0.000	0.000
129	A	156	ALA	0	0.033	0.017	30.383	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	157	ILE	0	-0.047	-0.023	29.826	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	GLY	0	0.061	0.023	33.691	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.027	0.008	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	160	TYR	0	-0.086	-0.044	34.558	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	161	TYR	0	-0.019	-0.036	41.114	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLY	0	-0.018	-0.015	44.104	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.892	-0.942	45.066	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	164	PRO	0	-0.027	-0.010	41.020	0.001	0.001	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.032	-0.016	37.619	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	166	GLY	0	0.002	0.017	42.046	0.003	0.003	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.076	-0.072	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	168	ILE	0	-0.006	-0.014	44.615	0.001	0.001	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.006	-0.003	44.707	0.001	0.001	0.000	0.000	0.000	0.000
143	A	170	ASP	-1	-0.832	-0.882	45.295	0.003	0.003	0.000	0.000	0.000	0.000
144	A	171	GLU	-1	-0.768	-0.854	38.928	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	172	MET	0	-0.011	-0.003	40.332	0.002	0.002	0.000	0.000	0.000	0.000
146	A	173	HIS	0	-0.027	-0.014	40.873	0.002	0.002	0.000	0.000	0.000	0.000
147	A	174	ASN	0	-0.012	-0.005	38.941	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	TYR	0	-0.054	-0.077	35.272	0.002	0.002	0.000	0.000	0.000	0.000
149	A	176	GLN	0	-0.012	-0.015	36.627	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.943	-0.955	38.562	0.019	0.019	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.092	-0.046	33.801	0.004	0.004	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.017	-0.003	33.625	0.003	0.003	0.000	0.000	0.000	0.000
153	A	180	LEU	0	-0.052	-0.027	30.851	0.004	0.004	0.000	0.000	0.000	0.000
154	A	181	ALA	0	0.018	0.005	32.624	0.000	0.000	0.000	0.000	0.000	0.000
155	A	182	GLY	0	-0.002	-0.013	34.390	0.000	0.000	0.000	0.000	0.000	0.000
156	A	183	VAL	0	-0.029	-0.012	35.039	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.742	0.847	30.438	0.019	0.019	0.000	0.000	0.000	0.000
158	A	185	PHE	0	0.025	0.003	35.662	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	LYS	1	0.820	0.889	34.284	0.029	0.029	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.023	-0.010	39.878	0.002	0.002	0.000	0.000	0.000	0.000
161	A	188	GLY	0	-0.002	-0.009	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	189	GLY	0	-0.027	-0.012	43.833	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.079	-0.023	46.165	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	SER	0	-0.065	-0.076	49.150	0.000	0.000	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.033	0.002	49.636	0.001	0.001	0.000	0.000	0.000	0.000
166	A	193	ALA	0	-0.049	-0.024	50.703	0.002	0.002	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.762	-0.851	51.099	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.658	-0.817	46.443	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.030	0.025	47.470	0.001	0.001	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.025	0.010	49.303	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	ARG	1	0.800	0.885	43.652	0.014	0.014	0.000	0.000	0.000	0.000
172	A	199	ILE	0	0.035	0.016	43.787	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	THR	0	-0.030	-0.036	46.034	0.002	0.002	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.021	-0.008	48.624	0.002	0.002	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.024	0.010	43.234	0.001	0.001	0.000	0.000	0.000	0.000
176	A	203	ARG	1	0.793	0.869	42.064	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.958	-0.980	46.200	0.009	0.009	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.081	-0.026	46.309	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ALA	0	0.012	0.016	42.504	0.001	0.001	0.000	0.000	0.000	0.000
180	A	207	GLY	0	0.056	0.053	44.355	0.003	0.003	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.894	-0.959	44.581	0.015	0.015	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-1.022	-0.999	41.351	0.028	0.028	0.000	0.000	0.000	0.000
183	A	210	PHE	0	-0.002	0.006	37.784	0.001	0.001	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.028	-0.019	33.783	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	212	ILE	0	0.050	0.034	37.695	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	213	CYS	0	-0.055	-0.008	33.903	0.001	0.001	0.000	0.000	0.000	0.000
187	A	214	ILE	0	0.008	0.015	37.367	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	215	ASP	-1	-0.752	-0.873	35.145	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	216	ALA	0	0.009	0.019	37.924	0.000	0.000	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.046	-0.023	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	218	GLN	0	-0.008	-0.008	35.176	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	GLY	0	0.011	0.023	39.673	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	220	TYR	0	-0.043	-0.029	42.968	0.001	0.001	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.907	0.949	45.020	0.029	0.029	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.055	0.012	45.610	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	ALA	0	0.008	0.002	47.196	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.006	0.002	48.674	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.067	0.042	44.451	0.001	0.001	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.015	-0.009	46.458	0.002	0.002	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.846	-0.898	48.393	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	228	LEU	0	0.011	0.003	44.708	0.002	0.002	0.000	0.000	0.000	0.000
202	A	229	SER	0	0.019	0.014	44.368	0.002	0.002	0.000	0.000	0.000	0.000
203	A	230	ARG	1	0.836	0.910	46.603	0.009	0.009	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.779	0.856	50.016	0.010	0.010	0.000	0.000	0.000	0.000
205	A	232	ILE	0	0.011	0.010	44.212	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.006	0.008	46.824	0.001	0.001	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.938	-0.976	47.253	0.007	0.007	0.000	0.000	0.000	0.000
208	A	235	LEU	0	-0.035	-0.003	46.622	0.001	0.001	0.000	0.000	0.000	0.000
209	A	236	ASN	0	-0.028	-0.006	42.364	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	ILE	0	0.011	0.016	40.703	0.001	0.001	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.878	0.937	33.148	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	239	TRP	0	-0.010	-0.049	30.405	0.003	0.003	0.000	0.000	0.000	0.000
213	A	240	PHE	0	-0.027	-0.009	37.830	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	241	GLU	-1	-0.761	-0.857	31.992	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.795	-0.898	33.262	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	243	PRO	0	-0.001	0.015	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	244	VAL	0	-0.021	-0.033	40.126	0.001	0.001	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.836	-0.922	40.430	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	246	TRP	0	0.077	0.029	37.993	0.000	0.000	0.000	0.000	0.000	0.000
220	A	247	HIS	0	-0.102	-0.044	39.318	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	248	ASN	0	-0.004	-0.018	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	249	ASP	-1	-0.712	-0.820	36.128	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.827	0.888	34.204	0.061	0.061	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.892	0.947	38.723	0.044	0.044	0.000	0.000	0.000	0.000
225	A	252	SER	0	-0.013	-0.015	42.394	0.003	0.003	0.000	0.000	0.000	0.000
226	A	253	MET	0	-0.009	0.003	35.947	0.003	0.003	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.893	0.971	40.764	0.025	0.025	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.881	-0.945	41.882	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	256	VAL	0	-0.035	-0.027	42.812	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	ARG	1	0.814	0.884	37.939	0.009	0.009	0.000	0.000	0.000	0.000
231	A	258	TYR	0	-0.039	-0.023	41.571	0.002	0.002	0.000	0.000	0.000	0.000
232	A	259	GLN	0	-0.061	-0.013	45.853	0.001	0.001	0.000	0.000	0.000	0.000
233	A	260	GLY	0	0.030	0.023	46.436	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	SER	0	-0.070	-0.052	46.237	0.001	0.001	0.000	0.000	0.000	0.000
235	A	262	VAL	0	0.029	0.025	41.949	0.002	0.002	0.000	0.000	0.000	0.000
236	A	263	PRO	0	-0.009	0.012	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.009	-0.001	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	CYS	0	-0.055	-0.006	32.250	0.000	0.000	0.000	0.000	0.000	0.000
239	A	266	ALA	0	0.039	0.007	32.665	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.056	0.014	29.507	0.002	0.002	0.000	0.000	0.000	0.000
241	A	268	GLN	0	-0.018	-0.005	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	269	THR	0	-0.010	-0.024	28.415	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	270	GLU	-1	-0.877	-0.931	28.512	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	271	PHE	0	-0.009	-0.002	26.715	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	272	SER	0	-0.002	-0.014	24.194	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.064	0.032	23.005	0.011	0.011	0.000	0.000	0.000	0.000
247	A	274	SER	0	-0.032	-0.020	25.065	0.011	0.011	0.000	0.000	0.000	0.000
248	A	275	GLY	0	0.039	0.040	28.089	0.007	0.007	0.000	0.000	0.000	0.000
249	A	276	CYS	0	-0.007	-0.015	25.971	0.007	0.007	0.000	0.000	0.000	0.000
250	A	277	ARG	1	0.854	0.913	28.947	0.068	0.068	0.000	0.000	0.000	0.000
251	A	278	ASP	-1	-0.823	-0.890	30.542	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	279	LEU	0	-0.018	0.005	31.065	0.004	0.004	0.000	0.000	0.000	0.000
253	A	280	MET	0	-0.044	0.002	27.736	0.005	0.005	0.000	0.000	0.000	0.000
254	A	281	GLU	-1	-0.870	-0.910	33.919	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	282	THR	0	-0.125	-0.070	36.181	0.002	0.002	0.000	0.000	0.000	0.000
256	A	283	GLY	0	0.003	-0.001	37.736	0.002	0.002	0.000	0.000	0.000	0.000
257	A	284	ALA	0	-0.049	-0.026	36.238	0.003	0.003	0.000	0.000	0.000	0.000
258	A	285	ILE	0	-0.018	-0.014	31.683	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.788	-0.871	35.304	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	287	VAL	0	-0.034	-0.016	30.208	0.005	0.005	0.000	0.000	0.000	0.000
261	A	288	CYS	0	-0.008	-0.006	27.839	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	289	ASN	0	0.031	-0.004	27.386	0.000	0.000	0.000	0.000	0.000	0.000
263	A	290	PHE	0	0.017	0.001	21.696	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.765	-0.876	22.948	-0.080	-0.080	0.000	0.000	0.000	0.000
265	A	292	SER	0	0.020	-0.001	17.262	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	293	SER	0	-0.032	-0.026	18.887	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	294	TRP	0	-0.031	-0.019	19.932	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	295	SER	0	-0.029	-0.017	21.463	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	296	GLY	0	0.006	0.007	18.498	0.002	0.002	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.037	0.023	15.318	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.018	0.009	12.741	0.013	0.013	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.016	0.007	13.003	0.020	0.020	0.000	0.000	0.000	0.000
273	A	300	ALA	0	-0.035	-0.013	15.022	0.015	0.015	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.008	-0.009	18.094	0.023	0.023	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.049	0.011	14.659	0.016	0.016	0.000	0.000	0.000	0.000
276	A	303	ARG	1	0.788	0.899	16.653	0.215	0.215	0.000	0.000	0.000	0.000
277	A	304	THR	0	0.008	-0.006	20.786	0.006	0.006	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.018	0.013	21.285	0.008	0.008	0.000	0.000	0.000	0.000
279	A	306	ALA	0	0.027	0.009	21.480	0.009	0.009	0.000	0.000	0.000	0.000
280	A	307	ILE	0	-0.025	-0.006	23.437	0.005	0.005	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.046	0.008	26.306	0.004	0.004	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.074	-0.046	25.553	0.005	0.005	0.000	0.000	0.000	0.000
283	A	310	SER	0	-0.060	-0.027	28.387	0.003	0.003	0.000	0.000	0.000	0.000
284	A	311	TYR	0	-0.092	-0.076	30.760	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	312	ASP	-1	-0.946	-0.961	32.192	0.020	0.020	0.000	0.000	0.000	0.000
286	A	313	VAL	0	-0.068	-0.013	30.208	0.001	0.001	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.031	0.006	29.459	0.001	0.001	0.000	0.000	0.000	0.000
288	A	315	MET	0	-0.013	0.015	23.543	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	316	GLY	0	0.072	0.021	26.704	0.010	0.010	0.000	0.000	0.000	0.000
290	A	317	HIS	0	-0.046	-0.047	21.178	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	318	HIS	0	0.009	0.009	25.166	0.010	0.010	0.000	0.000	0.000	0.000
292	A	319	GLU	-1	-0.856	-0.938	25.089	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	320	GLU	-1	-0.689	-0.809	20.914	-0.078	-0.078	0.000	0.000	0.000	0.000
294	A	321	PRO	0	0.035	0.033	20.984	0.004	0.004	0.000	0.000	0.000	0.000
295	A	322	GLN	0	-0.067	-0.031	17.969	0.035	0.035	0.000	0.000	0.000	0.000
296	A	323	VAL	0	-0.001	-0.008	15.182	0.013	0.013	0.000	0.000	0.000	0.000
297	A	324	SER	0	0.019	0.000	17.531	0.023	0.023	0.000	0.000	0.000	0.000
298	A	325	THR	0	-0.001	-0.020	19.895	0.016	0.016	0.000	0.000	0.000	0.000
299	A	326	HIS	0	0.031	0.005	15.132	0.027	0.027	0.000	0.000	0.000	0.000
300	A	327	LEU	0	-0.013	-0.003	15.992	0.014	0.014	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.033	0.006	18.354	0.008	0.008	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.020	-0.001	19.900	0.003	0.003	0.000	0.000	0.000	0.000
303	A	330	SER	0	-0.049	-0.026	17.427	0.006	0.006	0.000	0.000	0.000	0.000
304	A	331	GLN	0	-0.019	-0.015	19.009	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	332	PRO	0	-0.001	-0.014	22.253	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	HIS	0	-0.026	-0.012	23.834	0.007	0.007	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.022	0.026	24.593	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.091	-0.052	25.604	0.006	0.006	0.000	0.000	0.000	0.000
309	A	336	ILE	0	0.011	-0.009	28.007	0.008	0.008	0.000	0.000	0.000	0.000
310	A	337	ALA	0	0.003	0.018	24.380	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	338	GLU	-1	-0.749	-0.868	25.609	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	339	CYS	0	-0.055	-0.025	25.976	0.000	0.000	0.000	0.000	0.000	0.000
313	A	340	PHE	0	0.027	0.015	28.136	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	341	HIS	0	0.097	0.048	30.988	0.002	0.002	0.000	0.000	0.000	0.000
315	A	342	PRO	0	-0.011	-0.011	31.593	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	343	ASP	-1	-0.832	-0.902	32.581	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.847	0.916	29.739	0.043	0.043	0.000	0.000	0.000	0.000
318	A	345	ASP	-1	-0.834	-0.911	26.682	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	346	PRO	0	0.040	0.024	29.104	0.006	0.006	0.000	0.000	0.000	0.000
320	A	347	PHE	0	0.025	0.003	23.906	0.004	0.004	0.000	0.000	0.000	0.000
321	A	348	TRP	0	0.065	0.027	20.917	0.009	0.009	0.000	0.000	0.000	0.000
322	A	349	TRP	0	-0.029	-0.031	24.903	0.014	0.014	0.000	0.000	0.000	0.000
323	A	350	ASN	0	-0.069	-0.027	26.646	0.012	0.012	0.000	0.000	0.000	0.000
324	A	351	MET	0	0.006	0.027	20.001	0.001	0.001	0.000	0.000	0.000	0.000
325	A	352	ILE	0	-0.042	-0.009	19.171	0.002	0.002	0.000	0.000	0.000	0.000
326	A	353	THR	0	-0.002	-0.009	20.888	0.009	0.009	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.051	-0.036	17.893	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	355	ARG	1	0.904	0.963	21.881	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	356	PRO	0	-0.037	-0.014	21.915	0.000	0.000	0.000	0.000	0.000	0.000
330	A	357	LYS	1	0.920	0.958	24.814	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	358	LEU	0	0.033	0.029	28.473	0.006	0.006	0.000	0.000	0.000	0.000
332	A	359	ASN	0	-0.028	-0.022	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	360	ASN	0	-0.038	-0.029	32.584	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	361	GLY	0	0.101	0.060	32.985	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	362	THR	0	-0.064	-0.029	28.418	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	363	LEU	0	0.020	0.011	22.933	0.001	0.001	0.000	0.000	0.000	0.000
337	A	364	THR	0	-0.025	-0.040	24.270	0.002	0.002	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.013	-0.003	18.426	0.004	0.004	0.000	0.000	0.000	0.000
339	A	366	SER	0	-0.012	-0.004	18.062	0.020	0.020	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.776	-0.894	16.993	0.351	0.351	0.000	0.000	0.000	0.000
341	A	368	ARG	1	0.701	0.841	14.614	-0.152	-0.152	0.000	0.000	0.000	0.000
342	A	369	PRO	0	-0.024	-0.012	9.643	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	370	GLY	0	0.033	0.026	8.889	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.044	-0.001	9.702	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.030	0.010	12.417	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	373	TRP	0	-0.024	-0.032	14.383	0.009	0.009	0.000	0.000	0.000	0.000
347	A	374	ASP	-1	-0.845	-0.909	15.137	0.151	0.151	0.000	0.000	0.000	0.000
348	A	375	LEU	0	0.001	0.016	15.620	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	376	ASN	0	-0.017	-0.018	18.632	0.004	0.004	0.000	0.000	0.000	0.000
350	A	377	TRP	0	0.018	-0.013	15.432	-0.028	-0.028	0.000	0.000	0.000	0.000
351	A	378	ASP	-1	-0.924	-0.952	21.884	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	379	TYR	0	-0.051	-0.026	24.726	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	380	ILE	0	-0.041	-0.010	19.272	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.857	-0.883	22.745	-0.106	-0.106	0.000	0.000	0.000	0.000

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