FMO DATABASE

FMODB ID: P37ML

Calculation Name: 2IT2-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IT2

Chain ID: A

ChEMBL ID:

UniProt ID: O58796

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2434208.167942
FMO2-HF: Nuclear repulsion	2349448.214731
FMO2-HF: Total energy	-84759.953212
FMO2-MP2: Total energy	-85003.721751

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-6.665	-1.768	1.841	-2.46	-4.279	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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

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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	3	LEU	0	0.018	0.000	2.814	-1.568	1.048	1.300	-1.122	-2.794	0.003
4	A	4	TYR	0	0.086	0.037	5.156	-0.079	-0.028	-0.001	-0.003	-0.047	0.000
5	A	5	MET	0	0.000	-0.012	8.703	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.926	0.969	5.945	-0.583	-0.583	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.029	0.044	6.633	-0.280	-0.280	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.009	0.022	8.386	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.850	-0.865	5.653	-0.589	-0.589	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.030	-0.023	8.296	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.059	0.030	10.936	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.936	-0.957	13.132	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.969	0.969	14.885	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.031	0.015	14.065	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.902	0.973	16.107	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.948	0.981	18.660	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.803	-0.893	17.575	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.025	0.002	19.756	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.047	0.017	21.601	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.034	-0.005	24.102	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.020	0.000	23.713	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.011	0.007	25.783	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.900	-0.949	27.558	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.078	-0.028	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.013	0.008	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.016	-0.021	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.991	1.010	33.284	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.879	0.947	34.008	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.019	35.946	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.866	-0.905	32.236	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.058	-0.030	30.390	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.758	-0.866	31.670	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.752	-0.859	33.794	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.965	35.258	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.000	-0.011	28.908	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.023	30.833	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.014	-0.013	31.396	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.042	0.023	27.773	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.028	0.009	25.899	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.970	0.994	26.695	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.893	0.975	28.224	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.027	0.025	22.472	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.012	-0.012	22.924	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.083	-0.047	24.254	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.003	0.013	22.234	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.834	-0.920	19.811	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.025	-0.013	17.405	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.023	-0.027	17.022	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.007	0.002	14.782	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.002	0.014	19.428	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.032	-0.002	17.795	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.021	0.005	20.973	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.010	0.002	22.823	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.038	0.000	25.438	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.015	-0.016	28.968	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.017	0.003	32.053	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.952	0.954	31.136	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.013	0.012	35.416	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.089	-0.050	36.581	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.074	0.049	38.612	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.046	-0.020	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.690	-0.845	39.019	0.028	0.028	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.019	-0.014	34.862	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.006	0.011	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	NME	0	0.021	0.011	34.610	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	ACE	0	0.012	-0.006	31.551	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.047	-0.028	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.952	1.001	35.244	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	74	TRP	0	0.003	-0.007	31.663	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.056	-0.015	38.137	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.024	0.031	40.426	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	LYN	0	-0.058	0.025	34.300	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	TRP	0	0.028	0.016	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	79	HIS	0	0.027	0.056	35.942	0.001	0.001	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.835	0.911	37.546	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.872	-0.937	40.624	0.029	0.029	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.034	-0.013	42.413	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	SER	0	0.009	0.002	45.093	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.057	0.010	48.087	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	TYR	0	0.056	0.008	50.038	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.749	-0.830	45.956	0.025	0.025	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.026	0.015	44.689	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.034	0.010	46.817	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.881	-0.943	49.123	0.019	0.019	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.039	-0.017	44.151	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.042	0.014	46.109	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.892	0.962	47.273	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.862	0.941	45.894	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	94	HIS	0	-0.037	0.033	44.345	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.882	0.947	45.596	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	SER	0	0.006	0.004	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.035	0.024	41.640	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	GLN	0	0.075	0.041	38.787	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	LEU	0	0.006	0.010	40.776	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	TRP	0	0.007	-0.015	38.582	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.019	0.014	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.091	-0.047	34.254	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.055	0.034	36.369	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.785	0.887	30.386	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.067	0.023	29.937	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	106	PRO	0	-0.065	-0.005	30.093	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.037	-0.021	23.797	0.003	0.003	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.058	0.019	24.102	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.010	0.005	18.864	0.009	0.009	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.009	-0.019	18.678	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.006	0.022	15.006	0.005	0.005	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.015	-0.023	13.766	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.888	0.957	12.488	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.010	-0.005	11.154	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.039	0.006	11.128	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.849	-0.875	12.782	0.110	0.110	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.721	-0.838	15.602	0.106	0.106	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.016	0.021	14.445	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.024	0.003	16.054	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.951	0.988	18.387	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.026	0.028	19.706	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.009	0.006	18.936	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	123	ASN	0	0.049	0.024	21.800	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.032	0.030	24.284	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.047	0.033	24.744	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.023	0.015	24.967	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.080	-0.046	27.607	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	CYS	0	-0.011	-0.008	29.675	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.001	0.008	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.009	0.005	27.493	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.908	0.955	27.089	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.014	0.022	25.223	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.021	0.001	23.073	0.006	0.006	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.098	-0.054	18.962	0.011	0.011	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.050	0.029	13.157	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.939	0.985	15.448	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.018	0.001	10.955	0.027	0.027	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.053	0.013	10.910	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	139	SER	0	0.032	-0.006	10.246	0.100	0.100	0.000	0.000	0.000	0.000
135	A	140	ASN	0	0.011	0.003	10.938	0.033	0.033	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.922	0.955	9.762	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.923	0.931	3.185	-0.891	-0.022	0.029	-0.387	-0.511	0.002
138	A	143	LEU	0	0.032	0.018	8.463	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.001	0.015	10.816	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.014	0.017	14.368	0.012	0.012	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.866	-0.934	17.487	0.111	0.111	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.015	0.003	20.540	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.935	0.935	24.040	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.043	-0.048	26.666	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	THR	0	-0.015	-0.019	29.692	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.810	-0.853	31.930	0.050	0.050	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.760	0.876	29.848	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	153	MET	0	-0.011	-0.005	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.717	-0.862	34.500	0.055	0.055	0.000	0.000	0.000	0.000
150	A	155	VAL	0	0.028	0.003	37.713	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.020	0.022	41.447	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.036	-0.036	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.066	0.023	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.876	-0.890	44.725	0.031	0.031	0.000	0.000	0.000	0.000
155	A	160	ASN	0	-0.093	-0.047	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	GLY	0	-0.003	0.007	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.961	-0.968	49.380	0.019	0.019	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.060	-0.030	48.540	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	PHE	0	0.036	0.017	46.828	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.043	-0.009	48.704	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.118	0.067	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.768	-0.939	52.848	0.020	0.020	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.950	-0.924	53.490	0.020	0.020	0.000	0.000	0.000	0.000
164	A	169	TYR	0	-0.011	-0.015	46.840	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.027	0.001	47.076	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	ASN	0	0.017	0.008	48.862	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.877	0.946	50.015	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	173	ILE	0	-0.012	0.005	44.249	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.011	-0.014	45.115	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.863	-0.889	45.690	0.025	0.025	0.000	0.000	0.000	0.000
171	A	176	ILE	0	0.031	0.021	42.998	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.012	-0.022	41.447	0.002	0.002	0.000	0.000	0.000	0.000
173	A	178	ASN	0	0.027	-0.005	41.325	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.840	-0.895	43.024	0.030	0.030	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.057	-0.025	38.346	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	MET	0	-0.025	-0.001	37.316	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.876	0.937	39.015	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.942	0.984	38.540	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.040	-0.025	34.048	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.937	0.984	35.272	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.892	-0.936	36.983	0.036	0.036	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.779	0.886	33.159	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.018	-0.003	30.894	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.928	0.974	32.945	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.894	0.945	33.902	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	191	LEU	0	0.005	-0.005	27.048	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.856	-0.881	30.373	0.041	0.041	0.000	0.000	0.000	0.000
188	A	193	SER	0	0.036	0.014	31.671	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.912	0.944	30.841	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.031	0.013	25.445	0.002	0.002	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.040	0.052	27.215	0.003	0.003	0.000	0.000	0.000	0.000
192	A	197	ALA	0	-0.016	0.023	28.498	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.043	-0.020	22.504	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	ASN	0	-0.011	-0.005	23.899	0.008	0.008	0.000	0.000	0.000	0.000
195	A	200	ARG	0	-0.052	0.028	17.876	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	202	HOH	0	-0.014	-0.011	10.475	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	203	HOH	0	0.039	0.023	8.022	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	205	HOH	0	0.004	0.014	24.508	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	HOH	0	-0.042	-0.048	19.347	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	209	HOH	0	-0.030	-0.017	26.686	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	HOH	0	-0.033	-0.035	46.019	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	HOH	0	-0.038	-0.028	24.218	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	HOH	0	-0.014	-0.011	22.455	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	216	HOH	0	-0.031	-0.019	21.232	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	HOH	0	-0.026	-0.016	22.921	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	HOH	0	-0.048	-0.053	7.936	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	221	HOH	0	-0.048	-0.033	21.017	0.002	0.002	0.000	0.000	0.000	0.000
208	A	222	HOH	0	-0.020	-0.030	17.899	0.001	0.001	0.000	0.000	0.000	0.000
209	A	224	HOH	0	-0.032	-0.023	15.893	0.004	0.004	0.000	0.000	0.000	0.000
210	A	225	HOH	0	0.024	0.013	41.123	0.000	0.000	0.000	0.000	0.000	0.000
211	A	226	HOH	0	-0.024	-0.011	5.585	0.119	0.119	0.000	0.000	0.000	0.000
212	A	227	HOH	0	-0.030	-0.018	23.178	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	HOH	0	-0.001	-0.014	31.728	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	HOH	0	-0.086	-0.086	27.283	0.000	0.000	0.000	0.000	0.000	0.000
215	A	231	HOH	0	-0.027	-0.015	43.241	0.000	0.000	0.000	0.000	0.000	0.000
216	A	232	HOH	0	0.018	0.005	42.694	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	HOH	0	0.020	0.012	55.106	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	HOH	0	-0.032	-0.022	47.354	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	HOH	0	0.001	-0.006	52.623	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	HOH	0	0.003	0.005	56.039	0.000	0.000	0.000	0.000	0.000	0.000
221	A	241	HOH	0	-0.019	-0.016	20.241	0.003	0.003	0.000	0.000	0.000	0.000
222	A	242	HOH	0	0.045	0.027	56.185	0.000	0.000	0.000	0.000	0.000	0.000
223	A	244	HOH	0	0.024	0.024	24.078	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	HOH	0	-0.037	-0.036	36.810	0.000	0.000	0.000	0.000	0.000	0.000
225	A	247	HOH	0	-0.093	-0.093	44.488	0.000	0.000	0.000	0.000	0.000	0.000
226	A	248	HOH	0	0.007	0.003	19.060	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	250	HOH	0	-0.054	-0.033	27.898	0.001	0.001	0.000	0.000	0.000	0.000
228	A	254	HOH	0	-0.028	-0.012	15.182	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	255	HOH	0	-0.018	-0.008	30.493	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	HOH	0	0.033	0.020	30.487	0.001	0.001	0.000	0.000	0.000	0.000
231	A	259	HOH	0	0.000	0.008	4.859	-0.559	-0.536	-0.001	-0.005	-0.017	0.000
232	A	262	HOH	0	-0.032	-0.033	4.642	0.179	0.217	-0.001	-0.003	-0.034	0.000
233	A	263	HOH	0	0.013	0.010	45.258	0.000	0.000	0.000	0.000	0.000	0.000
234	A	264	HOH	0	-0.085	-0.073	33.840	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	266	HOH	0	-0.032	-0.026	26.463	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	268	HOH	0	-0.023	-0.050	33.757	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	269	HOH	0	-0.028	-0.031	22.143	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	272	HOH	0	-0.064	-0.090	5.798	0.040	0.040	0.000	0.000	0.000	0.000
239	A	274	HOH	0	0.033	0.014	30.712	0.000	0.000	0.000	0.000	0.000	0.000
240	A	277	HOH	0	-0.030	-0.023	23.722	0.001	0.001	0.000	0.000	0.000	0.000
241	A	278	HOH	0	-0.024	-0.041	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	286	HOH	0	-0.017	-0.014	24.051	0.000	0.000	0.000	0.000	0.000	0.000
243	A	289	HOH	0	-0.014	-0.012	19.154	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	291	HOH	0	0.004	-0.002	20.160	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	298	HOH	0	-0.023	-0.016	27.740	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	299	HOH	0	-0.033	-0.025	36.270	0.000	0.000	0.000	0.000	0.000	0.000
247	A	300	HOH	0	-0.055	-0.036	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	301	HOH	0	0.035	0.016	37.483	0.000	0.000	0.000	0.000	0.000	0.000
249	A	302	HOH	0	-0.035	-0.019	28.265	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	303	HOH	0	0.013	-0.007	31.886	0.001	0.001	0.000	0.000	0.000	0.000
251	A	310	HOH	0	0.018	0.015	34.496	0.000	0.000	0.000	0.000	0.000	0.000
252	A	315	HOH	0	-0.020	-0.018	31.118	0.001	0.001	0.000	0.000	0.000	0.000
253	A	320	HOH	0	-0.084	-0.055	21.530	0.001	0.001	0.000	0.000	0.000	0.000
254	A	321	HOH	0	-0.006	-0.018	21.561	0.002	0.002	0.000	0.000	0.000	0.000
255	A	322	HOH	0	0.009	0.012	18.501	0.006	0.006	0.000	0.000	0.000	0.000
256	A	325	HOH	0	0.019	0.008	33.908	0.001	0.001	0.000	0.000	0.000	0.000
257	A	327	HOH	0	-0.038	-0.020	52.106	0.000	0.000	0.000	0.000	0.000	0.000
258	A	330	HOH	0	-0.087	-0.089	35.406	0.000	0.000	0.000	0.000	0.000	0.000
259	A	332	HOH	0	-0.043	-0.074	33.385	0.000	0.000	0.000	0.000	0.000	0.000
260	A	333	HOH	0	0.014	-0.010	42.192	0.000	0.000	0.000	0.000	0.000	0.000
261	A	334	HOH	0	0.022	0.013	2.952	-1.873	-0.573	0.515	-0.940	-0.876	-0.010
262	A	335	HOH	0	-0.033	-0.017	19.419	0.001	0.001	0.000	0.000	0.000	0.000
263	A	336	HOH	0	0.007	-0.023	39.152	0.000	0.000	0.000	0.000	0.000	0.000
264	A	337	HOH	0	-0.053	-0.088	37.512	0.001	0.001	0.000	0.000	0.000	0.000
265	A	338	HOH	0	-0.044	-0.057	18.332	0.000	0.000	0.000	0.000	0.000	0.000
266	A	339	HOH	0	-0.139	-0.103	53.120	0.000	0.000	0.000	0.000	0.000	0.000
267	A	341	HOH	0	-0.040	-0.050	51.651	0.000	0.000	0.000	0.000	0.000	0.000
268	A	344	HOH	0	-0.064	-0.083	45.025	0.000	0.000	0.000	0.000	0.000	0.000
269	A	348	HOH	0	0.060	0.073	21.639	0.002	0.002	0.000	0.000	0.000	0.000
270	B	227	HOH	0	-0.021	-0.012	22.797	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	322	HOH	0	0.011	-0.003	28.930	-0.002	-0.002	0.000	0.000	0.000	0.000

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