FMO DATABASE

FMODB ID: 1NN2Z

Calculation Name: 3OIT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OIT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LIL0

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5939244.81131
FMO2-HF: Nuclear repulsion	5796249.136328
FMO2-HF: Total energy	-142995.674981
FMO2-MP2: Total energy	-143405.767588

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:17:MET)

Summations of interaction energy for fragment #1(A:17: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.
-3.197	-0.084	0.101	-1.601	-1.613	-0.005

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.006

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	19	ARG	1	0.862	0.897	3.076	-3.184	-0.161	0.102	-1.594	-1.531	-0.005
4	A	20	SER	0	0.048	0.044	5.394	0.183	0.273	-0.001	-0.007	-0.082	0.000
5	A	21	GLN	0	0.010	0.002	7.302	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.969	0.991	10.775	0.107	0.107	0.000	0.000	0.000	0.000
7	A	23	ALA	0	-0.018	-0.005	13.152	0.028	0.028	0.000	0.000	0.000	0.000
8	A	24	ASP	-1	-1.009	-1.003	16.849	0.031	0.031	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.019	0.015	19.167	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	26	LEU	0	-0.038	-0.015	21.133	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.049	-0.035	22.289	0.005	0.005	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.026	0.011	23.733	0.000	0.000	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.016	-0.010	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	30	LEU	0	-0.028	-0.016	26.114	0.003	0.003	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.023	0.020	30.417	0.002	0.002	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.035	-0.027	32.505	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.023	0.027	35.182	0.002	0.002	0.000	0.000	0.000	0.000
18	A	34	THR	0	-0.011	-0.006	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.011	0.007	39.659	0.001	0.001	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.014	-0.035	41.966	0.000	0.000	0.000	0.000	0.000	0.000
21	A	37	PRO	0	0.038	0.028	44.787	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	PRO	0	0.011	0.004	47.037	0.001	0.001	0.000	0.000	0.000	0.000
23	A	39	ASN	0	-0.034	-0.014	50.284	0.001	0.001	0.000	0.000	0.000	0.000
24	A	40	CYS	0	-0.008	0.007	52.203	0.000	0.000	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.032	0.022	53.611	0.000	0.000	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.030	-0.023	54.933	0.000	0.000	0.000	0.000	0.000	0.000
27	A	43	GLN	0	-0.008	-0.013	55.585	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.992	-0.992	57.865	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.825	-0.877	59.379	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	46	ILE	0	-0.009	0.006	54.832	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	PRO	0	-0.026	-0.026	58.796	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.849	-0.925	61.627	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	49	PHE	0	-0.012	0.007	55.078	0.000	0.000	0.000	0.000	0.000	0.000
34	A	50	TYR	0	-0.055	-0.062	56.219	0.000	0.000	0.000	0.000	0.000	0.000
35	A	51	PHE	0	0.004	-0.017	59.333	0.000	0.000	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.953	1.004	62.805	0.012	0.012	0.000	0.000	0.000	0.000
37	A	53	VAL	0	-0.037	-0.015	57.592	0.000	0.000	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.009	-0.007	58.215	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	55	ASN	0	-0.087	-0.033	60.904	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.023	-0.007	63.331	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.809	-0.896	65.492	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	58	HIS	0	-0.027	-0.002	67.292	0.001	0.001	0.000	0.000	0.000	0.000
43	A	59	LEU	0	-0.010	0.003	65.184	0.000	0.000	0.000	0.000	0.000	0.000
44	A	60	THR	0	0.040	0.004	67.760	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.012	-0.011	69.189	0.000	0.000	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.006	-0.001	62.667	0.000	0.000	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.865	0.933	64.505	0.012	0.012	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.799	-0.885	64.892	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.901	0.962	63.745	0.013	0.013	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.049	0.025	57.011	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.913	0.951	60.914	0.010	0.010	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.841	0.896	62.394	0.010	0.010	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.014	-0.008	57.522	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	CYS	0	-0.021	-0.020	57.496	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.041	-0.022	57.853	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.924	-0.941	58.594	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.087	-0.024	53.315	0.000	0.000	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.009	0.000	52.850	0.000	0.000	0.000	0.000	0.000	0.000
59	A	75	VAL	0	-0.024	0.007	50.774	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	GLN	0	0.011	-0.006	53.231	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.820	0.908	52.096	0.009	0.009	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.820	0.919	49.541	0.014	0.014	0.000	0.000	0.000	0.000
63	A	79	TYR	0	0.012	0.012	47.754	0.001	0.001	0.000	0.000	0.000	0.000
64	A	80	LEU	0	-0.024	-0.009	48.424	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.036	-0.002	46.006	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	HIS	0	0.001	-0.008	48.412	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	THR	0	-0.026	-0.053	51.141	0.000	0.000	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.804	-0.926	54.669	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.868	-0.889	55.765	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.048	0.004	49.045	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	LEU	0	0.009	-0.012	53.369	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.062	-0.039	55.850	0.000	0.000	0.000	0.000	0.000	0.000
73	A	89	ALA	0	-0.057	-0.024	54.909	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.791	0.894	51.105	0.023	0.023	0.000	0.000	0.000	0.000
75	A	91	PRO	0	0.069	0.041	55.090	0.000	0.000	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.804	-0.905	53.390	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.024	-0.016	49.185	0.000	0.000	0.000	0.000	0.000	0.000
78	A	94	VAL	0	-0.011	-0.016	53.951	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.862	-0.919	57.033	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.762	0.852	55.433	0.020	0.020	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.885	-0.952	55.126	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.043	-0.001	55.445	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.044	-0.028	50.989	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.022	-0.003	50.028	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.035	-0.011	42.560	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.888	-0.942	44.823	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	103	ALA	0	0.046	0.022	45.298	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.775	0.890	45.836	0.027	0.027	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.005	-0.016	39.766	0.000	0.000	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.911	-0.950	41.711	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	107	ILE	0	-0.049	-0.023	43.346	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.024	-0.016	40.849	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	ALA	0	-0.050	-0.029	38.471	0.000	0.000	0.000	0.000	0.000	0.000
94	A	110	ASP	-1	-0.905	-0.946	38.426	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.013	-0.010	40.479	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.014	-0.008	36.563	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	PRO	0	-0.044	-0.032	35.346	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.927	-0.946	36.717	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.024	0.013	39.542	0.002	0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.006	-0.017	34.523	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.012	-0.017	35.093	0.001	0.001	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.871	-0.918	36.136	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.006	0.001	36.830	0.002	0.002	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.024	-0.008	32.473	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.886	0.942	34.027	0.015	0.015	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.811	0.901	36.009	0.012	0.012	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.031	0.029	33.009	0.002	0.002	0.000	0.000	0.000	0.000
108	A	124	ILE	0	-0.030	-0.026	30.650	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.055	-0.032	33.145	0.002	0.002	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.822	-0.902	35.537	0.001	0.001	0.000	0.000	0.000	0.000
111	A	127	TRP	0	-0.075	-0.057	25.958	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	GLY	0	0.042	0.031	32.310	0.002	0.002	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.759	0.860	24.031	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	130	PRO	0	0.013	0.002	28.589	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.085	0.038	28.153	0.001	0.001	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.027	-0.008	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	133	ASP	-1	-0.837	-0.904	23.817	0.029	0.029	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.024	0.005	23.164	0.002	0.002	0.000	0.000	0.000	0.000
119	A	135	THR	0	-0.067	-0.055	18.432	0.003	0.003	0.000	0.000	0.000	0.000
120	A	136	HIS	0	-0.016	0.005	16.272	0.003	0.003	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.007	0.010	21.356	0.003	0.003	0.000	0.000	0.000	0.000
122	A	138	VAL	0	0.011	0.007	23.570	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.025	0.012	26.063	0.005	0.005	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.029	-0.008	29.515	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	141	THR	0	0.027	-0.020	31.882	0.004	0.004	0.000	0.000	0.000	0.000
126	A	142	ASN	0	0.010	0.002	35.349	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.030	-0.006	38.022	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	GLY	0	0.040	0.009	36.584	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.021	-0.016	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	HIS	0	0.032	0.035	34.562	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.021	0.007	28.781	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	148	PRO	0	-0.014	-0.029	29.314	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.059	0.035	29.964	0.003	0.003	0.000	0.000	0.000	0.000
134	A	150	VAL	0	0.057	0.008	31.540	0.001	0.001	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.741	-0.883	26.436	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	152	PHE	0	-0.060	-0.035	27.133	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.967	0.981	28.977	0.043	0.043	0.000	0.000	0.000	0.000
138	A	154	LEU	0	0.051	0.020	30.179	0.003	0.003	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.032	-0.003	26.470	0.003	0.003	0.000	0.000	0.000	0.000
140	A	156	PRO	0	-0.025	-0.009	29.171	0.004	0.004	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.010	0.010	32.087	0.003	0.003	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.030	-0.026	30.384	0.003	0.003	0.000	0.000	0.000	0.000
143	A	159	GLY	0	-0.006	0.017	30.552	0.003	0.003	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.023	0.000	25.640	0.003	0.003	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.885	0.930	18.989	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.044	0.001	22.771	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	163	SER	0	-0.078	-0.033	17.907	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.003	0.016	18.752	0.006	0.006	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.905	0.946	12.552	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.886	0.937	19.538	0.058	0.058	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.021	-0.005	21.893	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.043	0.003	24.032	0.007	0.007	0.000	0.000	0.000	0.000
153	A	169	LEU	0	-0.009	-0.007	26.115	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	170	HIS	0	0.014	-0.006	29.513	0.006	0.006	0.000	0.000	0.000	0.000
155	A	171	LEU	0	-0.042	-0.025	32.886	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	172	ASN	0	-0.026	-0.018	30.724	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.035	0.022	34.378	0.001	0.001	0.000	0.000	0.000	0.000
158	A	174	CYS	0	-0.028	-0.028	36.815	0.000	0.000	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.044	0.037	32.101	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	ALA	0	0.017	0.006	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	GLY	0	0.039	0.020	31.473	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	178	CYS	0	-0.032	-0.011	31.103	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	ALA	0	0.038	0.030	29.032	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	180	ALA	0	-0.033	-0.025	27.111	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	181	LEU	0	0.002	-0.008	26.131	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.872	0.911	25.090	0.056	0.056	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.016	-0.009	22.146	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	184	ALA	0	-0.021	-0.012	21.379	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	185	LYS	1	0.874	0.923	21.831	0.036	0.036	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.871	-0.931	18.148	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.125	-0.077	17.255	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	188	ALA	0	-0.011	-0.003	17.314	0.008	0.008	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.733	-0.830	17.990	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	190	ASN	0	-0.015	0.007	11.607	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	191	SER	0	-0.110	-0.060	12.354	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.874	0.932	13.670	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	193	GLY	0	0.019	0.008	15.701	0.014	0.014	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.062	-0.011	17.010	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.721	0.831	18.873	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.008	-0.010	21.076	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.023	0.029	23.652	0.002	0.002	0.000	0.000	0.000	0.000
182	A	198	VAL	0	-0.014	-0.016	26.378	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.019	-0.015	28.615	0.003	0.003	0.000	0.000	0.000	0.000
184	A	200	ALA	0	0.035	0.027	31.798	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.005	-0.003	34.295	0.003	0.003	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.762	-0.850	37.530	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	203	LEU	0	0.030	0.014	40.606	0.002	0.002	0.000	0.000	0.000	0.000
188	A	204	THR	0	-0.018	-0.045	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	LEU	0	0.007	0.010	45.645	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	MET	0	-0.030	-0.008	41.443	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	TYR	0	-0.035	-0.040	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.029	0.005	48.253	0.001	0.001	0.000	0.000	0.000	0.000
193	A	209	THR	0	0.047	0.024	51.415	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.107	0.087	54.422	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	PRO	0	0.026	0.009	57.360	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.813	-0.907	55.784	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.933	-0.970	59.160	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.021	-0.002	59.654	0.000	0.000	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.067	-0.038	57.617	0.001	0.001	0.000	0.000	0.000	0.000
200	A	216	PHE	0	0.012	-0.005	57.308	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	ARG	1	1.005	0.999	50.849	0.024	0.024	0.000	0.000	0.000	0.000
202	A	218	THR	0	0.013	0.022	52.761	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.002	0.000	53.955	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	LEU	0	0.006	0.009	51.388	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	VAL	0	-0.014	-0.009	48.871	0.000	0.000	0.000	0.000	0.000	0.000
206	A	222	GLN	0	-0.060	-0.036	51.036	0.000	0.000	0.000	0.000	0.000	0.000
207	A	223	GLY	0	-0.005	0.000	53.583	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	LEU	0	-0.018	-0.007	48.842	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	PHE	0	-0.046	-0.032	45.669	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.049	0.022	46.577	0.001	0.001	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.789	-0.860	44.349	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	228	GLY	0	0.025	0.001	42.373	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	ALA	0	-0.069	-0.028	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.007	0.004	36.327	0.002	0.002	0.000	0.000	0.000	0.000
215	A	231	ALA	0	-0.029	-0.013	32.857	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	VAL	0	0.025	0.010	29.908	0.002	0.002	0.000	0.000	0.000	0.000
217	A	233	ILE	0	0.000	0.012	27.016	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	234	VAL	0	0.003	-0.001	24.104	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.019	-0.008	22.748	0.000	0.000	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.050	0.048	20.354	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.800	-0.896	19.886	0.033	0.033	0.000	0.000	0.000	0.000
222	A	238	ALA	0	0.007	0.006	23.330	0.003	0.003	0.000	0.000	0.000	0.000
223	A	239	ASP	-1	-0.813	-0.902	25.741	0.033	0.033	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.903	-0.958	27.341	0.036	0.036	0.000	0.000	0.000	0.000
225	A	241	VAL	0	-0.060	-0.025	30.560	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.739	-0.801	26.504	0.016	0.016	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.858	0.901	30.860	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.028	0.016	29.099	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.047	0.003	31.353	0.001	0.001	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.052	0.004	31.872	0.000	0.000	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.906	-0.945	27.658	0.007	0.007	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.016	-0.020	26.107	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	249	VAL	0	0.025	0.013	26.031	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.037	-0.022	26.179	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.019	0.020	25.820	0.003	0.003	0.000	0.000	0.000	0.000
236	A	252	ALA	0	-0.025	-0.006	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	253	GLN	0	-0.031	-0.046	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	254	THR	0	-0.003	0.008	31.263	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	255	ILE	0	-0.017	-0.017	33.669	0.000	0.000	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.019	0.027	36.788	0.002	0.002	0.000	0.000	0.000	0.000
241	A	257	PRO	0	0.002	0.001	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.959	-0.979	41.837	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.008	-0.013	42.366	0.002	0.002	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.880	-0.925	41.308	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	261	HIS	0	-0.007	-0.011	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	262	ALA	0	-0.064	-0.022	45.970	0.001	0.001	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.013	-0.003	42.420	0.001	0.001	0.000	0.000	0.000	0.000
248	A	264	ASN	0	-0.057	-0.027	42.216	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	MET	0	0.008	0.006	40.466	0.002	0.002	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.840	0.928	41.184	0.030	0.030	0.000	0.000	0.000	0.000
251	A	267	PHE	0	0.053	0.020	37.410	0.002	0.002	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.076	-0.048	42.766	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.718	-0.860	46.064	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.836	0.902	47.946	0.030	0.030	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.832	0.937	47.502	0.027	0.027	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.046	-0.003	41.883	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.812	-0.897	45.260	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	274	GLY	0	0.023	-0.010	45.264	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	275	VAL	0	-0.072	-0.017	46.374	0.002	0.002	0.000	0.000	0.000	0.000
260	A	276	LEU	0	0.025	0.009	46.225	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.033	0.022	48.522	0.001	0.001	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.968	0.967	50.318	0.016	0.016	0.000	0.000	0.000	0.000
263	A	279	GLN	0	0.002	-0.012	49.585	0.001	0.001	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.030	0.029	45.624	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	PRO	0	0.010	0.003	47.376	0.000	0.000	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.015	0.015	48.850	0.000	0.000	0.000	0.000	0.000	0.000
267	A	283	LEU	0	0.043	0.028	45.561	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ILE	0	-0.002	0.001	43.490	0.000	0.000	0.000	0.000	0.000	0.000
269	A	285	GLY	0	0.007	0.002	45.314	0.000	0.000	0.000	0.000	0.000	0.000
270	A	286	ASP	-1	-0.945	-0.974	47.692	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	287	ASN	0	-0.070	-0.049	42.596	0.000	0.000	0.000	0.000	0.000	0.000
272	A	288	VAL	0	-0.001	0.014	41.340	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.833	-0.904	40.996	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.871	0.921	39.434	0.015	0.015	0.000	0.000	0.000	0.000
275	A	291	CYS	0	-0.029	-0.016	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	292	LEU	0	0.021	0.006	36.547	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.013	-0.008	36.202	0.000	0.000	0.000	0.000	0.000	0.000
278	A	294	ASP	-1	-0.888	-0.940	35.518	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	295	MET	0	-0.116	-0.039	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	296	PHE	0	0.001	-0.009	30.419	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	297	GLY	0	0.043	0.026	33.027	0.002	0.002	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.042	-0.037	32.040	0.002	0.002	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.056	-0.023	28.977	0.002	0.002	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.039	0.020	33.129	0.001	0.001	0.000	0.000	0.000	0.000
285	A	301	GLY	0	0.012	0.008	36.815	0.002	0.002	0.000	0.000	0.000	0.000
286	A	302	GLY	0	-0.074	-0.023	38.890	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.896	-0.941	38.926	0.009	0.009	0.000	0.000	0.000	0.000
288	A	304	GLY	0	0.049	0.027	40.056	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	GLY	0	-0.072	-0.060	39.946	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.063	-0.010	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	307	GLY	0	0.032	0.009	44.054	0.000	0.000	0.000	0.000	0.000	0.000
292	A	308	TRP	0	-0.013	-0.018	39.407	0.000	0.000	0.000	0.000	0.000	0.000
293	A	309	ASN	0	0.000	-0.022	43.888	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	310	ASP	-1	-0.890	-0.938	42.681	0.002	0.002	0.000	0.000	0.000	0.000
295	A	311	LEU	0	-0.052	-0.007	38.123	0.000	0.000	0.000	0.000	0.000	0.000
296	A	312	PHE	0	-0.028	-0.011	35.649	0.000	0.000	0.000	0.000	0.000	0.000
297	A	313	TRP	0	0.014	-0.011	39.957	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	314	ALA	0	-0.005	0.012	37.765	0.001	0.001	0.000	0.000	0.000	0.000
299	A	315	VAL	0	-0.019	-0.014	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	316	HIS	0	-0.020	-0.029	39.263	0.001	0.001	0.000	0.000	0.000	0.000
301	A	317	PRO	0	0.039	0.013	41.115	0.000	0.000	0.000	0.000	0.000	0.000
302	A	318	GLY	0	0.015	0.012	44.753	0.000	0.000	0.000	0.000	0.000	0.000
303	A	319	SER	0	-0.013	-0.038	45.919	0.000	0.000	0.000	0.000	0.000	0.000
304	A	320	SER	0	0.072	0.032	49.344	0.000	0.000	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.001	0.008	51.939	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	ILE	0	-0.033	-0.011	45.600	0.000	0.000	0.000	0.000	0.000	0.000
307	A	323	MET	0	-0.024	0.023	44.349	0.000	0.000	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.801	-0.887	48.616	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	325	GLN	0	-0.038	-0.029	49.135	0.001	0.001	0.000	0.000	0.000	0.000
310	A	326	VAL	0	-0.017	-0.002	44.274	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	ASP	-1	-0.778	-0.897	47.136	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	328	ALA	0	-0.063	-0.026	49.509	0.001	0.001	0.000	0.000	0.000	0.000
313	A	329	ALA	0	-0.029	-0.013	47.178	0.001	0.001	0.000	0.000	0.000	0.000
314	A	330	LEU	0	-0.022	-0.002	43.068	0.000	0.000	0.000	0.000	0.000	0.000
315	A	331	GLY	0	-0.008	0.008	47.118	0.001	0.001	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.032	-0.014	44.830	0.001	0.001	0.000	0.000	0.000	0.000
317	A	333	GLU	-1	-0.930	-0.969	49.185	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	334	PRO	0	0.001	-0.025	50.231	0.000	0.000	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.026	-0.012	50.401	0.000	0.000	0.000	0.000	0.000	0.000
320	A	336	LYS	1	0.832	0.943	44.800	0.002	0.002	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.043	0.021	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	338	ALA	0	0.002	0.003	46.845	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	339	ALA	0	0.035	0.026	43.924	0.000	0.000	0.000	0.000	0.000	0.000
324	A	340	SER	0	0.047	0.009	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.787	0.853	44.941	0.008	0.008	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.860	0.944	47.607	0.005	0.005	0.000	0.000	0.000	0.000
327	A	343	VAL	0	0.022	0.016	43.093	0.000	0.000	0.000	0.000	0.000	0.000
328	A	344	LEU	0	0.003	0.005	46.368	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	345	SER	0	0.001	-0.008	48.104	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	ASP	-1	-0.855	-0.937	48.792	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	347	TYR	0	-0.032	-0.026	46.075	0.000	0.000	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.050	0.041	47.713	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	349	ASN	0	-0.066	-0.039	44.142	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	MET	0	0.016	0.027	42.010	0.000	0.000	0.000	0.000	0.000	0.000
335	A	351	SER	0	-0.014	-0.024	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.033	0.025	36.079	0.001	0.001	0.000	0.000	0.000	0.000
337	A	353	ALA	0	0.037	0.011	36.207	0.000	0.000	0.000	0.000	0.000	0.000
338	A	354	THR	0	-0.023	-0.012	37.657	0.002	0.002	0.000	0.000	0.000	0.000
339	A	355	VAL	0	0.051	0.013	35.544	0.002	0.002	0.000	0.000	0.000	0.000
340	A	356	ILE	0	0.007	0.007	33.166	0.001	0.001	0.000	0.000	0.000	0.000
341	A	357	PHE	0	0.029	0.005	36.764	0.002	0.002	0.000	0.000	0.000	0.000
342	A	358	ALA	0	-0.037	-0.010	40.134	0.002	0.002	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.023	0.010	33.966	0.001	0.001	0.000	0.000	0.000	0.000
344	A	360	ASP	-1	-0.814	-0.891	38.359	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	361	GLU	-1	-0.824	-0.910	39.592	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.044	-0.028	39.247	0.001	0.001	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.791	0.887	37.423	0.003	0.003	0.000	0.000	0.000	0.000
348	A	364	ARG	1	0.737	0.861	40.712	0.007	0.007	0.000	0.000	0.000	0.000
349	A	365	GLN	0	-0.104	-0.041	43.950	0.001	0.001	0.000	0.000	0.000	0.000
350	A	376	PRO	0	-0.007	-0.007	41.147	0.000	0.000	0.000	0.000	0.000	0.000
351	A	377	GLU	-1	-0.948	-0.978	37.007	0.011	0.011	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.034	0.022	33.279	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	379	GLY	0	0.048	0.008	35.652	0.000	0.000	0.000	0.000	0.000	0.000
354	A	380	VAL	0	-0.014	0.010	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	381	MET	0	-0.024	0.014	33.829	0.001	0.001	0.000	0.000	0.000	0.000
356	A	382	MET	0	-0.015	-0.014	34.506	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.029	0.004	36.083	0.002	0.002	0.000	0.000	0.000	0.000
358	A	384	PHE	0	0.063	0.029	36.917	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	385	GLY	0	-0.030	-0.025	38.517	0.001	0.001	0.000	0.000	0.000	0.000
360	A	386	PRO	0	-0.004	-0.012	38.491	0.000	0.000	0.000	0.000	0.000	0.000
361	A	387	GLY	0	0.004	0.024	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	388	MET	0	-0.008	-0.013	38.953	0.001	0.001	0.000	0.000	0.000	0.000
363	A	389	THR	0	-0.036	-0.014	34.487	0.000	0.000	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.021	0.011	35.951	0.002	0.002	0.000	0.000	0.000	0.000
365	A	391	ASP	-1	-0.752	-0.851	30.327	-0.048	-0.048	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.012	-0.005	32.020	0.003	0.003	0.000	0.000	0.000	0.000
367	A	393	MET	0	-0.030	-0.025	28.851	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	394	LEU	0	-0.004	0.011	30.527	0.002	0.002	0.000	0.000	0.000	0.000
369	A	395	LEU	0	-0.039	-0.037	30.542	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	396	HIS	0	0.059	0.025	31.235	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	ALA	0	-0.022	-0.008	32.786	0.000	0.000	0.000	0.000	0.000	0.000
372	A	398	THR	0	-0.049	-0.040	33.634	0.001	0.001	0.000	0.000	0.000	0.000
373	A	399	SER	0	-0.005	0.009	35.242	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)