FMO DATABASE

FMODB ID: 85K2Y

Calculation Name: 1O0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1I7

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3282933.395884
FMO2-HF: Nuclear repulsion	3187026.748903
FMO2-HF: Total energy	-95906.646981
FMO2-MP2: Total energy	-96187.911768

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:6:MET)

Summations of interaction energy for fragment #1(A:6: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.
-19.179	-12.247	0.809	-3.058	-4.683	-0.007

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.009

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	8	ARG	1	0.787	0.872	3.116	-0.127	4.201	0.595	-1.675	-3.248	0.006
4	A	9	ILE	0	-0.054	-0.006	5.005	-1.427	-1.332	0.002	-0.024	-0.073	0.000
5	A	10	LYS	1	0.790	0.905	7.682	-0.243	-0.243	0.000	0.000	0.000	0.000
6	A	11	THR	0	0.009	0.002	10.524	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.043	0.002	13.051	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.036	0.020	14.778	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.831	-0.930	8.853	0.785	0.785	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.046	0.020	13.274	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.951	-0.960	15.438	0.053	0.053	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.870	0.936	14.680	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	18	MET	0	0.003	0.007	11.994	0.019	0.019	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.953	0.997	15.906	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.883	0.966	19.516	0.041	0.041	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.022	-0.015	17.148	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.064	0.021	18.988	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.973	0.990	20.162	0.051	0.051	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.053	-0.037	22.667	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.059	0.033	20.009	0.004	0.004	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.030	0.031	23.365	0.001	0.001	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.118	-0.064	25.717	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.001	-0.004	26.222	0.005	0.005	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.081	0.041	24.309	0.008	0.008	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.855	0.932	28.350	0.093	0.093	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.868	-0.930	31.260	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.027	0.021	29.851	0.007	0.007	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.994	1.008	33.005	0.101	0.101	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.810	0.891	34.985	0.088	0.088	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.046	-0.020	35.175	0.006	0.006	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.012	0.015	32.943	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.017	-0.007	37.526	0.005	0.005	0.000	0.000	0.000	0.000
33	A	38	PRO	0	0.075	0.019	41.204	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.041	-0.008	43.181	0.004	0.004	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.894	0.974	39.205	0.101	0.101	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.002	-0.022	37.953	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.056	0.028	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	TRP	0	-0.003	0.011	31.577	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.859	-0.923	34.175	-0.123	-0.123	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.009	0.005	30.086	0.004	0.004	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.729	-0.870	28.027	-0.244	-0.244	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.054	-0.034	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.012	0.013	32.191	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.028	0.008	25.979	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.015	-0.007	26.459	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.949	-0.976	28.755	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.060	-0.029	27.713	0.013	0.013	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.035	0.015	22.702	0.015	0.015	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.992	1.006	26.226	0.127	0.127	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.907	0.957	28.206	0.110	0.110	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.068	-0.038	25.974	0.016	0.016	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.833	0.928	24.696	0.072	0.072	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.008	0.003	20.560	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.916	0.953	18.056	0.260	0.260	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.022	0.020	20.055	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.024	-0.032	16.232	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.082	0.056	17.593	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.876	0.956	19.832	0.230	0.230	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.021	-0.018	20.858	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.054	-0.022	12.617	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.046	0.025	17.344	0.005	0.005	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.014	-0.007	18.259	0.033	0.033	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.015	-0.011	20.913	0.052	0.052	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.917	0.955	22.698	0.303	0.303	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.067	-0.021	24.846	0.027	0.027	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.078	-0.068	23.566	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.014	0.006	23.560	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	73	CYS	0	0.036	0.057	23.591	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.045	-0.036	26.049	0.013	0.013	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.017	-0.013	27.296	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	VAL	0	0.002	-0.013	30.298	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.023	0.001	33.740	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.863	-0.921	32.644	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.853	-0.905	30.473	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.018	-0.024	24.761	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.021	-0.004	22.303	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.010	-0.025	19.871	0.036	0.036	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.070	0.049	24.947	0.009	0.009	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.007	0.002	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.036	-0.008	28.140	0.019	0.019	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.016	-0.010	31.203	0.010	0.010	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.976	0.981	34.304	0.141	0.141	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.909	-0.962	37.708	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.794	0.902	31.460	0.218	0.218	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.038	-0.023	37.424	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.012	0.013	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.880	0.925	39.953	0.130	0.130	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.845	-0.940	41.661	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.015	0.003	42.042	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.843	-0.914	37.726	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.020	-0.007	33.044	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.016	-0.012	32.473	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.016	-0.013	27.881	0.007	0.007	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.076	-0.041	27.086	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.797	-0.895	21.381	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	101	VAL	0	-0.076	-0.047	22.399	0.013	0.013	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.168	0.091	18.525	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.117	-0.050	18.282	0.025	0.025	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.005	0.004	14.436	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.030	-0.025	16.205	0.044	0.044	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.052	-0.045	15.962	0.028	0.028	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.013	0.005	12.600	0.041	0.041	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.049	-0.015	10.198	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	109	TYR	0	0.000	-0.019	11.128	0.023	0.023	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.032	-0.009	13.782	0.056	0.056	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.858	-0.940	16.061	-0.536	-0.536	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.002	0.000	18.022	0.029	0.029	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.099	0.056	21.338	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.082	-0.027	24.246	0.019	0.019	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.050	0.028	27.887	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.101	-0.079	30.751	0.016	0.016	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.030	0.015	34.257	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.056	-0.015	37.561	0.005	0.005	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.011	0.009	40.094	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.921	-0.961	42.488	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	121	THR	0	0.002	0.006	39.042	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.801	-0.876	40.889	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.817	-0.938	41.151	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.918	0.985	36.169	0.114	0.114	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.059	0.014	37.060	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.808	0.893	36.349	0.073	0.073	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.979	-0.991	35.538	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.027	0.027	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.003	-0.002	31.750	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.809	0.910	31.513	0.086	0.086	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.030	0.014	29.796	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.020	-0.011	26.388	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.939	0.983	26.971	0.108	0.108	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.883	-0.966	27.731	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.002	0.008	24.570	0.008	0.008	0.000	0.000	0.000	0.000
131	A	136	LEU	0	0.002	0.023	21.495	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.981	-0.995	23.564	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.859	0.912	25.289	0.104	0.104	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.042	0.005	20.496	0.015	0.015	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.007	-0.009	20.439	0.012	0.012	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.906	0.954	21.476	0.064	0.064	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.089	-0.017	20.365	0.017	0.017	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.025	0.020	16.106	0.015	0.015	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.951	0.969	17.494	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.050	-0.023	14.790	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.053	-0.037	14.272	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.004	0.023	15.749	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.864	0.921	12.452	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.038	0.019	10.030	0.009	0.009	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.022	0.017	13.701	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.804	-0.915	16.087	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.017	-0.008	16.245	0.014	0.014	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.038	-0.022	16.194	0.004	0.004	0.000	0.000	0.000	0.000
149	A	154	HIS	0	-0.007	0.002	18.394	0.027	0.027	0.000	0.000	0.000	0.000
150	A	155	CYS	0	0.009	0.011	21.166	0.020	0.020	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.019	-0.014	19.303	0.011	0.011	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.026	-0.027	22.374	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.954	-0.975	24.116	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.019	0.008	26.344	0.014	0.014	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.001	0.004	26.012	0.008	0.008	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.863	-0.929	26.985	-0.157	-0.157	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.125	-0.046	30.004	0.012	0.012	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.027	-0.034	32.004	0.009	0.009	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.034	0.001	33.452	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.036	-0.003	30.653	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	ASN	0	0.000	-0.010	28.213	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.020	-0.009	23.050	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.003	-0.009	22.275	0.004	0.004	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.884	0.925	20.772	0.244	0.244	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.899	-0.954	19.471	-0.398	-0.398	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.010	0.015	18.335	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.062	-0.029	13.531	0.050	0.050	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.107	0.061	15.085	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.062	-0.045	10.443	-0.254	-0.254	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.048	0.040	9.077	0.285	0.285	0.000	0.000	0.000	0.000
171	A	176	VAL	0	0.038	0.025	10.087	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.028	-0.045	8.421	0.268	0.268	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.809	0.910	5.982	0.077	0.077	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.835	-0.895	4.510	-4.254	-4.207	-0.001	-0.011	-0.035	0.000
175	A	180	LEU	0	0.006	-0.004	8.638	0.108	0.108	0.000	0.000	0.000	0.000
176	A	181	HIS	0	0.068	0.040	10.291	0.053	0.053	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.753	-0.863	5.585	-0.777	-0.777	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.878	-0.918	3.030	-12.364	-9.902	0.213	-1.348	-1.327	-0.013
179	A	184	PRO	0	-0.093	-0.075	5.641	0.628	0.628	0.000	0.000	0.000	0.000
180	A	185	GLN	0	0.079	0.025	6.931	0.371	0.371	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.084	-0.047	10.085	0.116	0.116	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.055	0.044	13.119	0.050	0.050	0.000	0.000	0.000	0.000
183	A	188	ASN	0	0.003	0.001	16.089	0.043	0.043	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.045	0.020	17.848	0.050	0.050	0.000	0.000	0.000	0.000
185	A	190	GLY	0	-0.008	-0.011	18.127	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.025	-0.001	18.304	0.033	0.033	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.075	0.034	18.535	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	193	GLY	0	-0.007	-0.023	18.443	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.089	-0.031	15.801	0.012	0.012	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.074	0.030	11.513	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.019	0.007	6.500	0.171	0.171	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.030	-0.001	9.511	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.034	0.023	9.568	0.054	0.054	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.922	0.939	9.271	-0.537	-0.537	0.000	0.000	0.000	0.000
195	A	200	LYS	1	1.017	1.001	11.707	-0.425	-0.425	0.000	0.000	0.000	0.000
196	A	201	GLY	0	-0.002	-0.012	11.914	0.140	0.140	0.000	0.000	0.000	0.000
197	A	202	MET	0	-0.008	0.036	6.818	0.039	0.039	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.040	-0.019	10.302	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.010	-0.009	10.165	-0.150	-0.150	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.061	0.054	13.338	0.121	0.121	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.063	-0.025	15.384	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	207	GLU	-1	-0.768	-0.908	17.432	-0.509	-0.509	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.013	0.018	19.765	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.002	0.019	19.363	0.014	0.014	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.027	-0.019	24.081	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.102	0.039	27.307	0.009	0.009	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.835	-0.916	30.121	-0.127	-0.127	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.014	-0.019	32.731	0.013	0.013	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.818	-0.902	30.902	-0.195	-0.195	0.000	0.000	0.000	0.000
210	A	215	TRP	0	-0.022	0.002	24.950	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.828	0.905	26.661	0.164	0.164	0.000	0.000	0.000	0.000
212	A	217	VAL	0	0.040	0.020	24.803	0.011	0.011	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.033	-0.015	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.015	-0.002	25.192	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.904	0.952	28.320	0.217	0.217	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.910	-0.975	30.656	-0.209	-0.209	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.841	-0.865	29.759	-0.267	-0.267	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.028	-0.022	27.847	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.079	-0.052	20.510	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.037	-0.050	25.733	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.018	0.033	25.380	0.011	0.011	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.043	-0.018	27.489	0.013	0.013	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.056	0.009	29.643	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	229	VAL	0	-0.093	-0.061	30.483	0.008	0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.796	-0.906	32.962	-0.143	-0.143	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.054	0.009	34.482	0.010	0.010	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.039	-0.010	32.894	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.785	0.868	33.451	0.114	0.114	0.000	0.000	0.000	0.000
229	A	234	CYS	0	-0.041	0.002	28.421	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.028	0.002	29.018	0.007	0.007	0.000	0.000	0.000	0.000
231	A	236	HIS	0	-0.066	-0.054	21.368	0.021	0.021	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.038	-0.015	24.465	0.027	0.027	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.792	-0.911	17.904	-0.480	-0.480	0.000	0.000	0.000	0.000
234	A	239	HIS	0	0.031	0.021	20.346	0.030	0.030	0.000	0.000	0.000	0.000
235	A	240	THR	0	0.038	0.016	15.189	-0.052	-0.052	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.084	-0.044	15.285	0.071	0.071	0.000	0.000	0.000	0.000
237	A	242	LEU	0	0.025	0.012	14.420	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.001	0.009	12.571	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.016	-0.026	15.711	0.087	0.087	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.944	-1.002	17.798	0.323	0.323	0.000	0.000	0.000	0.000
241	A	246	ASN	0	-0.003	-0.012	19.408	0.009	0.009	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.023	0.019	20.068	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.014	0.019	18.573	0.024	0.024	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.930	-0.957	19.384	0.065	0.065	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.006	0.002	19.810	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.011	-0.021	15.997	0.030	0.030	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.047	-0.007	19.350	0.003	0.003	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.935	0.977	21.791	0.033	0.033	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.933	-0.990	25.090	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)