FMO DATABASE

FMODB ID: 5N3ZZ

Calculation Name: 2IF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IF4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LDC0

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3321002.625879
FMO2-HF: Nuclear repulsion	3216532.987601
FMO2-HF: Total energy	-104469.638279
FMO2-MP2: Total energy	-104769.300815

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:35:ASN)

Summations of interaction energy for fragment #1(A:35:ASN)

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.
-8.662	-4.592	5.325	-3.523	-5.868	0.013

Interaction energy analysis for fragmet #1(A:35:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.007

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	37	PRO	0	0.006	0.022	3.824	-1.733	0.521	-0.021	-1.157	-1.076	-0.001
4	A	38	PRO	0	0.006	0.004	4.775	-0.327	-0.214	-0.001	-0.002	-0.109	0.000
5	A	39	LYS	1	0.861	0.932	6.733	2.417	2.417	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.023	0.018	10.133	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	41	ASP	-1	-0.925	-0.963	12.702	-0.793	-0.793	0.000	0.000	0.000	0.000
8	A	42	SER	0	-0.067	-0.039	15.958	0.050	0.050	0.000	0.000	0.000	0.000
9	A	43	GLU	-1	-0.850	-0.919	17.921	-0.262	-0.262	0.000	0.000	0.000	0.000
10	A	44	ALA	0	-0.058	-0.047	18.951	0.003	0.003	0.000	0.000	0.000	0.000
11	A	45	GLU	-1	-0.885	-0.947	20.148	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.005	-0.025	21.444	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.089	-0.033	19.967	0.010	0.010	0.000	0.000	0.000	0.000
14	A	48	ASP	-1	-0.792	-0.916	23.926	0.095	0.095	0.000	0.000	0.000	0.000
15	A	49	GLU	-1	-0.974	-0.954	24.332	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	50	LYS	1	0.747	0.853	22.653	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	51	VAL	0	0.004	-0.014	19.420	0.033	0.033	0.000	0.000	0.000	0.000
18	A	52	SER	0	-0.003	0.020	18.743	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	53	LYS	1	0.787	0.891	16.137	0.032	0.032	0.000	0.000	0.000	0.000
20	A	54	GLN	0	-0.027	-0.003	14.503	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	55	ILE	0	0.028	0.009	14.259	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.016	-0.002	9.478	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.841	0.921	13.663	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	58	GLU	-1	-0.774	-0.884	15.436	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	59	GLY	0	-0.036	-0.013	18.898	0.020	0.020	0.000	0.000	0.000	0.000
26	A	60	HIS	0	-0.026	-0.002	20.352	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.016	-0.001	23.612	0.028	0.028	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.010	-0.003	26.052	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	63	LYS	1	0.850	0.919	23.428	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	64	PRO	0	0.010	0.012	22.660	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	65	SER	0	-0.037	-0.031	25.845	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	66	LYS	1	0.812	0.883	28.456	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	67	TYR	0	0.015	-0.025	28.222	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	68	SER	0	-0.019	-0.002	25.860	0.007	0.007	0.000	0.000	0.000	0.000
35	A	69	THR	0	-0.020	-0.024	23.922	0.016	0.016	0.000	0.000	0.000	0.000
36	A	70	CYS	0	-0.044	-0.025	19.950	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	71	PHE	0	0.045	0.038	19.277	0.044	0.044	0.000	0.000	0.000	0.000
38	A	72	LEU	0	-0.083	-0.065	13.761	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	73	HIS	0	0.116	0.069	10.346	0.280	0.280	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.044	-0.070	9.249	-0.295	-0.295	0.000	0.000	0.000	0.000
41	A	75	ARG	1	0.769	0.903	3.000	-6.629	-5.298	0.182	-0.330	-1.182	-0.001
42	A	76	ALA	0	0.027	0.022	7.035	-0.727	-0.727	0.000	0.000	0.000	0.000
43	A	77	TRP	0	-0.006	-0.011	2.567	0.114	0.933	0.331	-0.207	-0.942	-0.001
44	A	78	THR	0	0.064	0.049	9.219	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.886	0.929	11.733	0.209	0.209	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.022	-0.028	13.067	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	81	SER	0	0.040	0.015	12.588	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	82	GLN	0	-0.056	-0.030	8.225	-0.192	-0.192	0.000	0.000	0.000	0.000
49	A	83	HIS	0	0.011	0.006	7.527	-0.291	-0.291	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.814	0.888	2.276	-13.359	-14.044	4.836	-1.823	-2.329	0.016
51	A	85	PHE	0	-0.037	-0.023	6.523	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	86	GLU	-1	-0.723	-0.839	8.434	0.986	0.986	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.779	-0.911	4.865	10.747	10.894	-0.001	-0.004	-0.141	0.000
54	A	88	THR	0	0.080	0.042	7.998	0.077	0.077	0.000	0.000	0.000	0.000
55	A	89	TRP	0	-0.038	-0.021	6.465	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	90	HIS	0	-0.077	-0.016	6.599	0.244	0.244	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.916	-0.964	8.241	1.365	1.365	0.000	0.000	0.000	0.000
58	A	92	GLN	0	-0.103	-0.039	10.710	-0.405	-0.405	0.000	0.000	0.000	0.000
59	A	93	GLN	0	-0.033	-0.029	12.219	-0.336	-0.336	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.058	-0.013	14.063	0.089	0.089	0.000	0.000	0.000	0.000
61	A	95	ILE	0	0.013	0.010	14.992	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.888	-0.937	17.188	0.449	0.449	0.000	0.000	0.000	0.000
63	A	97	LEU	0	-0.040	-0.029	17.746	0.007	0.007	0.000	0.000	0.000	0.000
64	A	98	VAL	0	-0.004	0.004	20.907	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	99	LEU	0	0.011	0.007	21.819	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	100	GLY	0	0.077	0.013	25.204	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.793	0.897	26.766	-0.246	-0.246	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.780	-0.860	22.117	0.290	0.290	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.915	0.943	21.568	-0.437	-0.437	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.891	0.933	22.175	-0.233	-0.233	0.000	0.000	0.000	0.000
71	A	105	GLU	-1	-0.870	-0.935	19.488	0.462	0.462	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.016	-0.002	16.184	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	107	ALA	0	-0.003	0.008	19.337	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.065	0.004	18.993	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	109	LEU	0	-0.009	0.000	13.972	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	110	ALA	0	0.014	0.018	17.246	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	111	ILE	0	0.008	0.008	20.416	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.027	0.002	17.984	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.008	-0.014	16.744	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.012	0.011	18.800	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	115	SER	0	-0.024	-0.009	20.556	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.147	-0.067	14.368	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.834	0.894	20.052	0.045	0.045	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.009	-0.003	19.194	0.023	0.023	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.006	0.000	17.464	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.768	-0.874	16.381	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	121	ARG	1	0.802	0.881	6.605	0.031	0.031	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.005	-0.007	12.231	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	123	LEU	0	-0.002	0.009	9.007	0.118	0.118	0.000	0.000	0.000	0.000
90	A	124	VAL	0	0.025	0.010	12.240	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	125	HIS	1	0.822	0.906	13.770	0.318	0.318	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.024	0.025	15.787	0.004	0.004	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.068	0.044	17.702	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	128	TRP	0	0.023	0.014	19.856	0.035	0.035	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.848	-0.898	20.723	0.080	0.080	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.055	-0.025	21.417	0.011	0.011	0.000	0.000	0.000	0.000
97	A	131	ALA	0	0.038	0.022	17.786	0.039	0.039	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.047	-0.058	15.514	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	133	GLY	0	-0.004	-0.023	19.928	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	134	LYN	0	0.018	0.015	22.530	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.888	-0.945	24.931	0.144	0.144	0.000	0.000	0.000	0.000
102	A	136	GLY	0	-0.074	-0.016	20.722	0.003	0.003	0.000	0.000	0.000	0.000
103	A	137	ASN	0	0.004	0.005	18.178	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.047	0.017	19.395	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.058	-0.035	18.879	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	140	PHE	0	0.021	0.009	17.043	0.034	0.034	0.000	0.000	0.000	0.000
107	A	141	PRO	0	-0.011	0.041	14.158	0.097	0.097	0.000	0.000	0.000	0.000
108	A	142	ASN	0	-0.014	-0.024	14.195	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	143	VAL	0	-0.006	-0.016	14.084	0.038	0.038	0.000	0.000	0.000	0.000
110	A	144	PRO	0	-0.006	0.005	15.148	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.023	0.001	18.100	0.001	0.001	0.000	0.000	0.000	0.000
112	A	146	MET	0	-0.059	-0.036	20.799	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.030	0.031	16.333	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	148	ASP	-1	-0.855	-0.918	17.351	0.071	0.071	0.000	0.000	0.000	0.000
115	A	149	LEU	0	0.000	0.010	13.180	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	150	LEU	0	-0.055	-0.033	9.984	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	151	TYR	0	0.043	0.013	9.591	0.125	0.125	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.779	-0.850	4.984	-0.255	-0.164	-0.001	0.000	-0.089	0.000
119	A	153	VAL	0	-0.016	-0.021	8.535	0.442	0.442	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.805	-0.914	10.932	0.225	0.225	0.000	0.000	0.000	0.000
121	A	155	VAL	0	0.009	0.016	12.563	0.132	0.132	0.000	0.000	0.000	0.000
122	A	156	ILE	0	-0.008	0.010	15.288	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	157	GLY	0	0.016	0.002	17.831	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	158	PHE	0	-0.031	-0.007	21.023	0.047	0.047	0.000	0.000	0.000	0.000
125	A	159	ASP	-1	-0.815	-0.896	23.593	0.217	0.217	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.825	-0.860	26.944	0.152	0.152	0.000	0.000	0.000	0.000
127	A	161	THR	0	0.024	0.013	29.592	0.001	0.001	0.000	0.000	0.000	0.000
128	A	162	LYS	1	0.833	0.899	30.990	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	163	GLU	-1	-0.779	-0.882	35.843	0.104	0.104	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.064	0.042	39.391	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.933	0.953	43.127	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	166	ALA	0	-0.001	0.004	44.797	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	ARG	1	0.844	0.894	44.460	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	168	SER	0	-0.075	-0.051	45.841	0.001	0.001	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.873	-0.909	43.834	0.112	0.112	0.000	0.000	0.000	0.000
136	A	170	MET	0	-0.068	-0.017	39.196	0.004	0.004	0.000	0.000	0.000	0.000
137	A	171	THR	0	-0.001	-0.017	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	172	VAL	0	0.010	-0.011	36.565	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.757	-0.861	33.001	0.182	0.182	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.840	-0.896	34.796	0.164	0.164	0.000	0.000	0.000	0.000
141	A	175	ARG	1	0.906	0.966	36.410	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.006	0.000	33.904	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	177	GLY	0	0.058	0.039	32.909	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	178	ALA	0	0.040	0.033	33.692	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.027	-0.006	36.604	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.790	-0.907	30.857	0.103	0.103	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.866	0.927	32.331	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	182	ARG	1	0.843	0.895	34.413	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	183	LYS	1	0.884	0.967	34.469	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	184	MET	0	-0.075	-0.055	28.499	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.902	-0.936	34.571	0.047	0.047	0.000	0.000	0.000	0.000
152	A	186	GLY	0	0.076	0.026	37.090	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	187	ASN	0	-0.048	-0.025	33.581	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.001	0.007	35.478	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	189	LEU	0	-0.032	0.014	36.857	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	190	PHE	0	0.034	0.001	39.208	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	191	LYS	1	0.834	0.915	34.965	0.002	0.002	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.916	-0.944	39.310	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	193	GLU	-1	-0.910	-0.950	41.824	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	194	LYS	1	0.784	0.855	43.433	0.017	0.017	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.053	0.046	43.943	0.003	0.003	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.860	-0.948	45.707	0.022	0.022	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.819	-0.910	45.402	0.022	0.022	0.000	0.000	0.000	0.000
164	A	198	ALA	0	0.042	0.019	41.855	0.004	0.004	0.000	0.000	0.000	0.000
165	A	199	MET	0	-0.026	-0.017	43.099	0.004	0.004	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.064	-0.022	45.217	0.007	0.007	0.000	0.000	0.000	0.000
167	A	201	GLN	0	-0.039	-0.033	40.912	0.006	0.006	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.093	-0.078	37.974	0.003	0.003	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.874	-0.963	42.378	0.038	0.038	0.000	0.000	0.000	0.000
170	A	204	MET	0	-0.011	0.000	43.339	0.005	0.005	0.000	0.000	0.000	0.000
171	A	205	ALA	0	-0.006	0.010	39.271	0.007	0.007	0.000	0.000	0.000	0.000
172	A	206	ILE	0	-0.026	-0.042	41.011	0.005	0.005	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.021	-0.009	43.480	0.003	0.003	0.000	0.000	0.000	0.000
174	A	208	TYR	0	-0.053	-0.015	41.188	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	MET	0	-0.093	-0.031	37.365	0.003	0.003	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.059	0.026	42.817	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.911	-0.963	46.084	0.063	0.063	0.000	0.000	0.000	0.000
178	A	212	ASP	-1	-0.809	-0.877	48.059	0.077	0.077	0.000	0.000	0.000	0.000
179	A	213	PHE	0	-0.025	-0.032	39.072	0.004	0.004	0.000	0.000	0.000	0.000
180	A	214	MET	0	-0.044	-0.039	40.303	0.005	0.005	0.000	0.000	0.000	0.000
181	A	215	PHE	0	-0.022	0.013	43.851	0.002	0.002	0.000	0.000	0.000	0.000
182	A	216	GLN	0	-0.078	-0.023	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	LEU	0	0.003	0.008	38.858	0.008	0.008	0.000	0.000	0.000	0.000
184	A	218	TYR	0	0.016	-0.005	37.810	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.048	0.015	36.335	0.009	0.009	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.868	0.919	27.190	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.062	-0.048	33.340	0.003	0.003	0.000	0.000	0.000	0.000
188	A	222	GLN	0	0.000	-0.005	35.517	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.882	-0.947	33.244	0.114	0.114	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.058	-0.008	29.063	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.045	0.024	33.446	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	226	LEU	0	0.046	0.038	36.773	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.003	0.005	32.281	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.062	-0.038	33.708	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.930	0.943	35.728	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	230	ASN	0	0.012	-0.005	38.619	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	231	PRO	0	-0.023	-0.020	35.081	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	232	CYS	0	-0.054	0.002	38.151	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.083	0.059	39.723	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	LEU	0	0.001	-0.007	39.744	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	235	ASN	0	-0.041	-0.032	38.125	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	236	ILE	0	0.109	0.066	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	237	ALA	0	-0.049	-0.023	44.705	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	238	ALA	0	0.011	0.005	43.351	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	239	CYS	0	-0.059	-0.004	44.027	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.005	0.011	45.875	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	ILE	0	-0.080	-0.043	46.895	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	242	LYS	1	0.816	0.888	47.818	0.013	0.013	0.000	0.000	0.000	0.000
209	A	243	LEU	0	0.042	0.032	49.380	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.848	0.932	51.972	0.011	0.011	0.000	0.000	0.000	0.000
211	A	245	ARG	1	0.890	0.928	52.592	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.045	-0.070	52.682	0.001	0.001	0.000	0.000	0.000	0.000
213	A	247	ASP	-1	-0.860	-0.939	53.554	0.012	0.012	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.737	-0.836	52.756	0.018	0.018	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.028	-0.001	49.231	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.007	-0.007	49.269	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	GLY	0	0.037	0.023	50.987	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	HIS	0	0.000	-0.004	46.518	0.005	0.005	0.000	0.000	0.000	0.000
219	A	253	CYS	0	-0.077	-0.047	45.908	0.001	0.001	0.000	0.000	0.000	0.000
220	A	254	ASN	0	0.029	0.010	46.690	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	255	ILE	0	0.034	0.031	45.791	0.002	0.002	0.000	0.000	0.000	0.000
222	A	256	VAL	0	-0.007	0.009	41.658	0.003	0.003	0.000	0.000	0.000	0.000
223	A	257	LEU	0	-0.095	-0.047	44.008	0.001	0.001	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.059	-0.040	45.795	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.893	-0.928	42.410	0.062	0.062	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.868	-0.943	38.416	0.051	0.051	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.866	-0.883	42.396	0.025	0.025	0.000	0.000	0.000	0.000
228	A	262	LYS	1	0.752	0.834	39.996	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.061	0.024	39.067	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	264	PRO	0	0.130	0.058	38.727	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	265	LYS	1	0.943	0.972	36.088	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	266	ALA	0	0.001	-0.001	40.489	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.004	0.015	43.455	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	268	PHE	0	0.026	0.003	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.841	0.926	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.883	0.904	45.937	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.043	0.027	48.801	0.000	0.000	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.813	0.882	48.147	0.013	0.013	0.000	0.000	0.000	0.000
239	A	273	ALA	0	0.014	0.015	50.202	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.932	0.949	52.483	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	275	ALA	0	-0.010	-0.009	52.970	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.890	-0.883	52.715	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	277	LEU	0	0.011	-0.003	56.051	0.001	0.001	0.000	0.000	0.000	0.000
244	A	278	GLY	0	-0.006	0.014	58.568	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	GLN	0	0.046	0.032	57.757	0.001	0.001	0.000	0.000	0.000	0.000
246	A	280	MET	0	0.020	-0.008	57.179	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.857	-0.910	57.746	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	282	SER	0	0.003	-0.021	56.344	0.001	0.001	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.087	-0.047	53.835	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	ARG	1	0.924	0.965	52.515	0.021	0.021	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.789	-0.865	52.174	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.758	-0.849	49.310	0.002	0.002	0.000	0.000	0.000	0.000
253	A	287	PHE	0	-0.003	-0.012	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	288	ARG	1	0.893	0.953	47.614	0.022	0.022	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.809	0.887	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.021	0.011	44.232	0.002	0.002	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.054	-0.010	42.827	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	LYS	1	0.971	0.995	40.440	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ASN)