FMO DATABASE

FMODB ID: ZYQ7N

Calculation Name: 4TW1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TW1

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3848610.674344
FMO2-HF: Nuclear repulsion	3735539.486451
FMO2-HF: Total energy	-113071.187893
FMO2-MP2: Total energy	-113410.383475

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(B:35:THR)

Summations of interaction energy for fragment #1(B:35:THR)

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.
-0.73	0.406	-0.003	-0.383	-0.75	0.002

Interaction energy analysis for fragmet #1(B:35:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.025

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	B	37	PRO	0	0.000	0.002	3.840	-0.379	0.757	-0.003	-0.383	-0.750	0.002
4	B	38	ASP	-1	-0.813	-0.897	5.639	0.870	0.870	0.000	0.000	0.000	0.000
5	B	39	ASP	-1	-0.913	-0.947	8.004	0.531	0.531	0.000	0.000	0.000	0.000
6	B	40	ILE	0	-0.007	-0.021	11.579	-0.069	-0.069	0.000	0.000	0.000	0.000
7	B	41	GLY	0	-0.034	-0.021	14.267	-0.043	-0.043	0.000	0.000	0.000	0.000
8	B	42	LYS	1	0.777	0.899	8.583	-0.216	-0.216	0.000	0.000	0.000	0.000
9	B	43	ASN	0	0.010	-0.004	9.274	0.072	0.072	0.000	0.000	0.000	0.000
10	B	44	GLY	0	0.077	0.038	13.778	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	45	LYS	1	0.891	0.938	16.948	0.158	0.158	0.000	0.000	0.000	0.000
12	B	46	ILE	0	0.057	0.051	18.873	0.011	0.011	0.000	0.000	0.000	0.000
13	B	47	THR	0	-0.062	-0.025	22.124	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	48	LYS	1	0.967	0.998	25.853	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	49	ARG	1	0.873	0.930	27.463	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	50	THR	0	-0.022	-0.021	29.870	0.009	0.009	0.000	0.000	0.000	0.000
17	B	51	GLU	-1	-0.859	-0.922	32.366	0.027	0.027	0.000	0.000	0.000	0.000
18	B	52	THR	0	-0.017	-0.016	34.576	0.008	0.008	0.000	0.000	0.000	0.000
19	B	53	VAL	0	0.012	0.016	37.155	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	54	TYR	0	-0.026	-0.027	39.633	0.005	0.005	0.000	0.000	0.000	0.000
21	B	55	ASP	-1	-0.791	-0.872	42.185	0.050	0.050	0.000	0.000	0.000	0.000
22	B	56	GLU	-1	-0.899	-0.949	44.722	0.045	0.045	0.000	0.000	0.000	0.000
23	B	57	LYS	1	0.896	0.969	47.944	-0.047	-0.047	0.000	0.000	0.000	0.000
24	B	58	THR	0	-0.071	-0.061	44.737	0.002	0.002	0.000	0.000	0.000	0.000
25	B	59	ASN	0	-0.003	0.009	45.217	0.003	0.003	0.000	0.000	0.000	0.000
26	B	60	ILE	0	-0.028	-0.023	39.368	0.007	0.007	0.000	0.000	0.000	0.000
27	B	61	LEU	0	0.006	0.016	37.639	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	62	GLN	0	0.048	0.046	35.348	0.007	0.007	0.000	0.000	0.000	0.000
29	B	63	ASN	0	0.023	0.003	33.178	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	64	LEU	0	-0.001	0.003	30.738	0.011	0.011	0.000	0.000	0.000	0.000
31	B	65	GLN	0	-0.056	-0.042	25.087	0.000	0.000	0.000	0.000	0.000	0.000
32	B	66	PHE	0	-0.032	-0.016	26.956	0.012	0.012	0.000	0.000	0.000	0.000
33	B	67	ASP	-1	-0.801	-0.899	22.468	0.060	0.060	0.000	0.000	0.000	0.000
34	B	68	PHE	0	-0.007	-0.013	23.286	0.003	0.003	0.000	0.000	0.000	0.000
35	B	69	ILE	0	0.028	0.001	17.781	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	70	ASP	-1	-0.859	-0.916	21.068	-0.081	-0.081	0.000	0.000	0.000	0.000
37	B	71	ASP	-1	-0.757	-0.884	15.026	-0.308	-0.308	0.000	0.000	0.000	0.000
38	B	72	PRO	0	-0.051	-0.025	16.856	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	73	THR	0	-0.075	-0.044	12.940	-0.041	-0.041	0.000	0.000	0.000	0.000
40	B	74	TYR	0	0.005	-0.008	15.958	0.015	0.015	0.000	0.000	0.000	0.000
41	B	75	ASP	-1	-0.833	-0.918	18.041	-0.147	-0.147	0.000	0.000	0.000	0.000
42	B	76	LYS	1	0.705	0.868	21.017	0.037	0.037	0.000	0.000	0.000	0.000
43	B	77	ASN	0	-0.030	-0.027	21.766	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	78	VAL	0	0.055	0.026	18.168	0.016	0.016	0.000	0.000	0.000	0.000
45	B	79	LEU	0	-0.065	-0.026	21.482	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	80	LEU	0	0.026	0.029	19.302	0.022	0.022	0.000	0.000	0.000	0.000
47	B	81	VAL	0	-0.001	0.001	22.501	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	82	LYS	1	0.900	0.946	23.177	-0.111	-0.111	0.000	0.000	0.000	0.000
49	B	83	LYS	1	0.852	0.931	26.121	-0.157	-0.157	0.000	0.000	0.000	0.000
50	B	84	GLN	0	0.031	-0.004	27.721	0.000	0.000	0.000	0.000	0.000	0.000
51	B	85	GLY	0	-0.008	0.022	30.968	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	86	SER	0	-0.045	-0.041	34.437	0.011	0.011	0.000	0.000	0.000	0.000
53	B	87	ILE	0	-0.002	0.010	35.986	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	88	HIS	0	0.045	0.028	38.909	0.008	0.008	0.000	0.000	0.000	0.000
55	B	89	SER	0	0.027	0.001	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	90	ASN	0	-0.017	-0.012	43.305	0.000	0.000	0.000	0.000	0.000	0.000
57	B	91	LEU	0	0.018	0.041	46.525	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	92	LYS	1	0.892	0.936	48.156	-0.067	-0.067	0.000	0.000	0.000	0.000
59	B	93	PHE	0	0.007	0.000	51.398	0.003	0.003	0.000	0.000	0.000	0.000
60	B	94	GLU	-1	-0.894	-0.937	54.670	0.054	0.054	0.000	0.000	0.000	0.000
61	B	95	SER	0	-0.016	-0.017	57.853	0.001	0.001	0.000	0.000	0.000	0.000
62	B	96	HIS	1	0.775	0.853	58.020	-0.051	-0.051	0.000	0.000	0.000	0.000
63	B	97	LYS	1	0.911	0.949	62.392	-0.040	-0.040	0.000	0.000	0.000	0.000
64	B	98	GLU	-1	-0.804	-0.872	62.704	0.045	0.045	0.000	0.000	0.000	0.000
65	B	99	GLU	-1	-0.892	-0.937	60.418	0.053	0.053	0.000	0.000	0.000	0.000
66	B	100	LYS	1	0.993	0.977	63.944	-0.047	-0.047	0.000	0.000	0.000	0.000
67	B	101	ASN	0	-0.059	-0.033	58.690	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	102	SER	0	0.103	0.048	60.391	0.001	0.001	0.000	0.000	0.000	0.000
69	B	103	ASN	0	-0.038	-0.020	58.750	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	104	TRP	0	0.002	-0.005	55.451	0.003	0.003	0.000	0.000	0.000	0.000
71	B	105	LEU	0	-0.032	0.000	48.694	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	106	LYS	1	0.901	0.941	49.958	-0.063	-0.063	0.000	0.000	0.000	0.000
73	B	107	TYR	0	0.003	-0.022	42.716	0.001	0.001	0.000	0.000	0.000	0.000
74	B	108	PRO	0	0.000	0.008	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	109	SER	0	-0.022	-0.034	41.734	0.005	0.005	0.000	0.000	0.000	0.000
76	B	110	GLU	-1	-0.747	-0.843	38.166	0.119	0.119	0.000	0.000	0.000	0.000
77	B	111	TYR	0	-0.047	-0.009	35.666	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	112	HIS	1	0.780	0.865	34.933	-0.114	-0.114	0.000	0.000	0.000	0.000
79	B	113	VAL	0	-0.013	0.000	31.159	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	114	ASP	-1	-0.821	-0.881	32.379	0.117	0.117	0.000	0.000	0.000	0.000
81	B	115	PHE	0	0.045	0.018	28.308	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	116	GLN	0	0.014	0.015	31.200	0.008	0.008	0.000	0.000	0.000	0.000
83	B	117	VAL	0	0.007	0.005	28.880	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	118	LYS	1	0.824	0.906	31.953	-0.047	-0.047	0.000	0.000	0.000	0.000
85	B	119	ARG	1	0.919	0.953	35.511	-0.034	-0.034	0.000	0.000	0.000	0.000
86	B	120	ASN	0	0.042	0.000	32.663	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	121	ARG	1	0.965	0.980	31.343	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	122	LYS	1	0.863	0.932	29.324	0.027	0.027	0.000	0.000	0.000	0.000
89	B	123	THR	0	-0.026	0.012	27.309	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	124	GLU	-1	-0.838	-0.883	23.637	0.028	0.028	0.000	0.000	0.000	0.000
91	B	125	ILE	0	-0.013	-0.020	23.563	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	126	LEU	0	-0.037	-0.004	18.183	0.008	0.008	0.000	0.000	0.000	0.000
93	B	127	ASP	-1	-0.759	-0.874	17.669	0.427	0.427	0.000	0.000	0.000	0.000
94	B	128	GLN	0	-0.031	-0.036	20.338	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	129	LEU	0	-0.033	0.012	17.069	0.037	0.037	0.000	0.000	0.000	0.000
96	B	130	PRO	0	0.059	0.017	21.567	-0.023	-0.023	0.000	0.000	0.000	0.000
97	B	131	LYS	1	0.891	0.944	17.001	-0.497	-0.497	0.000	0.000	0.000	0.000
98	B	132	ASN	0	-0.015	-0.020	22.445	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	133	LYS	1	0.955	0.975	18.527	-0.518	-0.518	0.000	0.000	0.000	0.000
100	B	134	ILE	0	0.035	0.025	21.069	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	135	SER	0	0.030	0.029	23.813	0.009	0.009	0.000	0.000	0.000	0.000
102	B	136	THR	0	-0.056	-0.049	23.840	0.020	0.020	0.000	0.000	0.000	0.000
103	B	137	ALA	0	-0.005	0.007	26.276	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	138	LYS	1	0.860	0.917	27.595	-0.213	-0.213	0.000	0.000	0.000	0.000
105	B	139	VAL	0	-0.015	-0.017	29.039	-0.018	-0.018	0.000	0.000	0.000	0.000
106	B	140	ASP	-1	-0.811	-0.881	31.294	0.214	0.214	0.000	0.000	0.000	0.000
107	B	141	SER	0	-0.041	-0.028	34.097	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	142	THR	0	0.027	0.018	36.587	0.001	0.001	0.000	0.000	0.000	0.000
109	B	143	PHE	0	0.000	-0.003	39.519	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	144	SER	0	-0.032	-0.020	42.415	0.001	0.001	0.000	0.000	0.000	0.000
111	B	145	TYR	0	0.000	-0.007	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	146	SER	0	-0.012	0.009	48.738	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	147	SER	0	0.041	0.005	51.804	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	148	GLY	0	0.008	0.012	55.174	0.001	0.001	0.000	0.000	0.000	0.000
115	B	149	GLY	0	-0.011	-0.009	58.050	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	150	LYS	1	0.985	1.008	61.569	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	158	GLY	0	0.060	0.034	66.191	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	159	ARG	1	0.894	0.915	60.428	-0.051	-0.051	0.000	0.000	0.000	0.000
119	B	160	THR	0	0.045	0.041	58.001	0.000	0.000	0.000	0.000	0.000	0.000
120	B	161	SER	0	-0.003	-0.006	56.184	0.001	0.001	0.000	0.000	0.000	0.000
121	B	162	SER	0	-0.005	-0.013	52.436	0.001	0.001	0.000	0.000	0.000	0.000
122	B	163	ASN	0	0.000	-0.004	48.913	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	164	SER	0	0.042	0.043	45.995	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	165	TYR	0	0.012	-0.001	38.712	0.003	0.003	0.000	0.000	0.000	0.000
125	B	166	SER	0	0.001	-0.003	41.829	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	167	LYS	1	0.943	0.977	35.061	-0.165	-0.165	0.000	0.000	0.000	0.000
127	B	168	THR	0	0.026	0.025	35.739	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	169	ILE	0	-0.014	-0.014	32.837	0.010	0.010	0.000	0.000	0.000	0.000
129	B	170	SER	0	-0.005	0.000	31.776	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	171	TYR	0	0.001	-0.009	29.322	0.020	0.020	0.000	0.000	0.000	0.000
131	B	172	ASN	0	-0.008	0.004	26.812	-0.025	-0.025	0.000	0.000	0.000	0.000
132	B	173	GLN	0	0.021	0.013	30.048	0.009	0.009	0.000	0.000	0.000	0.000
133	B	174	GLN	0	-0.043	-0.035	29.676	0.002	0.002	0.000	0.000	0.000	0.000
134	B	175	ASN	0	0.010	0.008	33.631	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	176	TYR	0	0.008	-0.020	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.792	-0.855	31.360	0.205	0.205	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.061	-0.041	27.659	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	179	ILE	0	-0.002	-0.006	28.111	0.019	0.019	0.000	0.000	0.000	0.000
139	B	180	ALA	0	0.025	0.021	25.728	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	181	SER	0	0.028	0.006	27.722	0.006	0.006	0.000	0.000	0.000	0.000
141	B	182	GLY	0	-0.018	-0.013	28.629	0.005	0.005	0.000	0.000	0.000	0.000
142	B	183	LYS	1	0.793	0.865	29.650	-0.124	-0.124	0.000	0.000	0.000	0.000
143	B	184	ASN	0	0.057	0.038	25.621	-0.024	-0.024	0.000	0.000	0.000	0.000
144	B	185	ASN	0	-0.024	-0.003	28.036	0.000	0.000	0.000	0.000	0.000	0.000
145	B	186	ASN	0	0.043	0.011	25.880	0.008	0.008	0.000	0.000	0.000	0.000
146	B	187	TRP	0	0.017	0.009	26.992	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	188	HIS	0	-0.034	-0.011	29.763	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	189	VAL	0	-0.006	0.003	26.007	0.011	0.011	0.000	0.000	0.000	0.000
149	B	190	HIS	0	0.003	-0.013	29.341	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	191	TRP	0	-0.019	-0.012	24.539	0.005	0.005	0.000	0.000	0.000	0.000
151	B	192	SER	0	0.003	-0.003	30.599	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	193	VAL	0	-0.011	-0.008	31.389	0.012	0.012	0.000	0.000	0.000	0.000
153	B	194	ILE	0	-0.008	0.004	33.785	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	195	ALA	0	-0.010	-0.001	35.887	0.008	0.008	0.000	0.000	0.000	0.000
155	B	196	ASN	0	-0.021	-0.035	35.085	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	197	ASP	-1	-0.809	-0.887	37.633	0.132	0.132	0.000	0.000	0.000	0.000
157	B	198	LEU	0	-0.038	-0.013	38.829	0.005	0.005	0.000	0.000	0.000	0.000
158	B	199	LYS	1	0.938	0.957	39.340	-0.129	-0.129	0.000	0.000	0.000	0.000
159	B	200	TYR	0	0.014	-0.021	41.808	0.001	0.001	0.000	0.000	0.000	0.000
160	B	201	GLY	0	-0.013	0.004	44.082	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	202	GLY	0	0.010	-0.003	44.006	0.006	0.006	0.000	0.000	0.000	0.000
162	B	203	GLU	-1	-0.806	-0.860	45.960	0.084	0.084	0.000	0.000	0.000	0.000
163	B	204	VAL	0	0.016	-0.013	40.534	0.003	0.003	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.822	0.922	43.862	-0.094	-0.094	0.000	0.000	0.000	0.000
165	B	206	ASN	0	0.071	0.023	40.188	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	207	ARG	1	0.721	0.807	40.605	-0.115	-0.115	0.000	0.000	0.000	0.000
167	B	208	ASN	0	-0.077	-0.044	41.463	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	209	ASP	-1	-0.757	-0.861	45.443	0.089	0.089	0.000	0.000	0.000	0.000
169	B	210	GLU	-1	-0.881	-0.943	47.947	0.073	0.073	0.000	0.000	0.000	0.000
170	B	211	LEU	0	-0.062	-0.046	50.893	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	212	LEU	0	-0.003	0.016	44.847	0.000	0.000	0.000	0.000	0.000	0.000
172	B	213	PHE	0	-0.035	-0.026	44.047	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	214	TYR	0	0.042	0.042	49.595	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	215	ARG	1	0.905	0.970	52.760	-0.059	-0.059	0.000	0.000	0.000	0.000
175	B	216	ASN	0	0.048	0.024	55.388	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	217	THR	0	-0.045	-0.021	57.957	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	ARG	1	0.903	0.939	60.608	-0.056	-0.056	0.000	0.000	0.000	0.000
178	B	219	ILE	0	0.037	0.011	63.147	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	220	ALA	0	0.006	0.026	61.416	0.000	0.000	0.000	0.000	0.000	0.000
180	B	221	THR	0	0.041	0.009	63.207	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	222	VAL	0	0.022	0.020	63.716	0.001	0.001	0.000	0.000	0.000	0.000
182	B	223	GLU	-1	-0.809	-0.903	64.310	0.042	0.042	0.000	0.000	0.000	0.000
183	B	224	ASN	0	-0.042	-0.032	59.930	0.001	0.001	0.000	0.000	0.000	0.000
184	B	225	PRO	0	0.073	0.035	57.557	0.001	0.001	0.000	0.000	0.000	0.000
185	B	226	GLU	-1	-0.779	-0.860	54.914	0.063	0.063	0.000	0.000	0.000	0.000
186	B	227	LEU	0	-0.033	-0.014	56.332	0.002	0.002	0.000	0.000	0.000	0.000
187	B	228	SER	0	0.010	-0.006	57.974	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	229	PHE	0	-0.033	-0.006	52.409	0.001	0.001	0.000	0.000	0.000	0.000
189	B	230	ALA	0	-0.042	-0.020	50.436	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	231	SER	0	0.012	-0.001	51.518	0.001	0.001	0.000	0.000	0.000	0.000
191	B	232	LYS	1	0.868	0.901	48.903	-0.059	-0.059	0.000	0.000	0.000	0.000
192	B	233	TYR	0	-0.032	-0.032	47.665	0.003	0.003	0.000	0.000	0.000	0.000
193	B	234	ARG	1	0.764	0.870	46.137	-0.083	-0.083	0.000	0.000	0.000	0.000
194	B	235	TYR	0	-0.022	-0.001	44.542	0.005	0.005	0.000	0.000	0.000	0.000
195	B	236	PRO	0	0.055	0.024	39.147	0.000	0.000	0.000	0.000	0.000	0.000
196	B	237	ALA	0	0.028	0.025	37.699	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	238	LEU	0	0.050	0.030	34.295	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	239	VAL	0	0.015	0.022	38.632	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	240	ARG	1	0.927	0.972	42.152	-0.085	-0.085	0.000	0.000	0.000	0.000
200	B	241	SER	0	-0.016	-0.028	40.687	-0.006	-0.006	0.000	0.000	0.000	0.000
201	B	242	GLY	0	-0.011	-0.008	40.020	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	243	PHE	0	0.004	0.003	31.068	0.006	0.006	0.000	0.000	0.000	0.000
203	B	244	ASN	0	-0.011	0.010	33.468	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	245	PRO	0	-0.033	-0.003	30.677	0.011	0.011	0.000	0.000	0.000	0.000
205	B	246	GLU	-1	-0.848	-0.931	24.731	0.176	0.176	0.000	0.000	0.000	0.000
206	B	247	PHE	0	-0.018	-0.006	25.420	0.018	0.018	0.000	0.000	0.000	0.000
207	B	248	LEU	0	0.015	0.009	20.159	-0.023	-0.023	0.000	0.000	0.000	0.000
208	B	249	THR	0	-0.005	-0.004	22.939	0.018	0.018	0.000	0.000	0.000	0.000
209	B	250	TYR	0	-0.002	0.001	17.116	-0.030	-0.030	0.000	0.000	0.000	0.000
210	B	251	LEU	0	-0.028	-0.018	21.267	0.002	0.002	0.000	0.000	0.000	0.000
211	B	252	SER	0	-0.018	-0.008	21.214	-0.022	-0.022	0.000	0.000	0.000	0.000
212	B	253	ASN	0	0.029	-0.005	22.956	0.000	0.000	0.000	0.000	0.000	0.000
213	B	254	GLU	-1	-0.766	-0.874	25.888	-0.044	-0.044	0.000	0.000	0.000	0.000
214	B	255	LYS	1	0.878	0.939	22.285	0.139	0.139	0.000	0.000	0.000	0.000
215	B	256	SER	0	-0.007	0.001	28.221	0.002	0.002	0.000	0.000	0.000	0.000
216	B	257	ASN	0	-0.049	-0.016	30.984	0.006	0.006	0.000	0.000	0.000	0.000
217	B	258	GLU	-1	-0.727	-0.846	31.930	-0.040	-0.040	0.000	0.000	0.000	0.000
218	B	259	LYS	1	0.835	0.905	33.634	0.007	0.007	0.000	0.000	0.000	0.000
219	B	260	THR	0	-0.054	-0.024	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	261	GLN	0	-0.023	-0.016	33.509	0.004	0.004	0.000	0.000	0.000	0.000
221	B	262	PHE	0	0.022	-0.004	28.946	0.004	0.004	0.000	0.000	0.000	0.000
222	B	263	GLU	-1	-0.841	-0.926	33.546	0.053	0.053	0.000	0.000	0.000	0.000
223	B	264	VAL	0	0.006	0.011	32.508	0.009	0.009	0.000	0.000	0.000	0.000
224	B	265	THR	0	-0.012	-0.011	34.900	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	266	TYR	0	-0.035	-0.024	32.821	0.008	0.008	0.000	0.000	0.000	0.000
226	B	267	THR	0	0.002	-0.028	37.547	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	268	ARG	1	0.717	0.857	39.191	-0.071	-0.071	0.000	0.000	0.000	0.000
228	B	269	ASN	0	0.014	-0.002	41.480	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	270	GLN	0	0.048	0.014	43.200	0.000	0.000	0.000	0.000	0.000	0.000
230	B	271	ASP	-1	-0.728	-0.803	45.131	0.096	0.096	0.000	0.000	0.000	0.000
231	B	272	ILE	0	-0.017	-0.014	47.613	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	273	LEU	0	0.000	0.016	48.473	0.000	0.000	0.000	0.000	0.000	0.000
233	B	274	LYS	1	0.841	0.925	52.476	-0.060	-0.060	0.000	0.000	0.000	0.000
234	B	275	ASN	0	0.026	-0.010	54.755	0.001	0.001	0.000	0.000	0.000	0.000
235	B	276	ARG	1	0.915	0.970	58.468	-0.052	-0.052	0.000	0.000	0.000	0.000
236	B	277	PRO	0	-0.036	-0.005	62.191	0.001	0.001	0.000	0.000	0.000	0.000
237	B	278	GLY	0	-0.005	-0.015	63.812	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	279	ILE	0	-0.021	-0.017	65.860	0.001	0.001	0.000	0.000	0.000	0.000
239	B	280	HIS	0	-0.004	0.012	66.735	0.002	0.002	0.000	0.000	0.000	0.000
240	B	281	TYR	0	0.015	0.001	57.671	0.000	0.000	0.000	0.000	0.000	0.000
241	B	282	ALA	0	-0.016	-0.023	62.139	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	283	PRO	0	-0.009	0.022	57.933	0.001	0.001	0.000	0.000	0.000	0.000
243	B	284	PRO	0	0.003	0.001	54.317	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	285	ILE	0	0.009	0.010	55.122	0.000	0.000	0.000	0.000	0.000	0.000
245	B	286	LEU	0	0.012	0.009	47.330	0.000	0.000	0.000	0.000	0.000	0.000
246	B	287	GLU	-1	-0.870	-0.935	51.227	0.061	0.061	0.000	0.000	0.000	0.000
247	B	288	LYS	1	0.908	0.941	42.270	-0.106	-0.106	0.000	0.000	0.000	0.000
248	B	289	ASN	0	-0.053	-0.050	42.133	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	290	LYS	1	0.873	0.936	46.219	-0.063	-0.063	0.000	0.000	0.000	0.000
250	B	291	ASP	-1	-0.768	-0.871	48.412	0.060	0.060	0.000	0.000	0.000	0.000
251	B	292	GLY	0	-0.009	-0.021	45.581	0.005	0.005	0.000	0.000	0.000	0.000
252	B	293	GLN	0	-0.026	0.026	44.800	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.827	0.899	41.842	-0.060	-0.060	0.000	0.000	0.000	0.000
254	B	295	LEU	0	-0.004	-0.004	40.094	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	296	ILE	0	-0.022	-0.009	39.390	0.005	0.005	0.000	0.000	0.000	0.000
256	B	297	VAL	0	0.003	-0.008	37.718	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	298	THR	0	-0.022	-0.008	37.303	0.005	0.005	0.000	0.000	0.000	0.000
258	B	299	TYR	0	0.024	-0.013	34.021	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	300	GLU	-1	-0.844	-0.904	35.255	0.014	0.014	0.000	0.000	0.000	0.000
260	B	301	VAL	0	-0.010	0.004	29.819	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	302	ASP	-1	-0.802	-0.873	33.290	-0.022	-0.022	0.000	0.000	0.000	0.000
262	B	303	TRP	0	0.010	-0.035	25.413	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	304	LYS	1	0.848	0.917	29.672	0.041	0.041	0.000	0.000	0.000	0.000
264	B	305	ASN	0	-0.059	-0.053	31.531	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	306	LYS	1	0.817	0.915	25.532	0.060	0.060	0.000	0.000	0.000	0.000
266	B	307	THR	0	-0.019	0.002	30.874	0.006	0.006	0.000	0.000	0.000	0.000
267	B	308	VAL	0	0.004	-0.014	31.451	0.001	0.001	0.000	0.000	0.000	0.000
268	B	309	LYS	1	0.890	0.949	34.283	-0.013	-0.013	0.000	0.000	0.000	0.000
269	B	310	VAL	0	0.023	0.014	37.261	0.004	0.004	0.000	0.000	0.000	0.000
270	B	311	VAL	0	-0.080	-0.059	39.260	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	312	ASP	-1	-0.886	-0.946	41.080	0.037	0.037	0.000	0.000	0.000	0.000
272	B	313	LYS	1	0.933	0.994	41.426	-0.040	-0.040	0.000	0.000	0.000	0.000
273	B	314	TYR	0	-0.010	-0.002	43.345	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	315	SER	0	-0.030	-0.044	44.016	0.004	0.004	0.000	0.000	0.000	0.000
275	B	316	ASP	-1	-0.771	-0.881	46.167	0.052	0.052	0.000	0.000	0.000	0.000
276	B	317	ASP	-1	-0.811	-0.917	47.043	0.061	0.061	0.000	0.000	0.000	0.000
277	B	318	ASN	0	-0.064	-0.030	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	319	LYS	1	0.873	0.943	45.972	-0.063	-0.063	0.000	0.000	0.000	0.000
279	B	320	PRO	0	-0.027	-0.008	45.046	0.003	0.003	0.000	0.000	0.000	0.000
280	B	321	TYR	0	0.055	0.034	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	322	LYS	1	0.869	0.928	41.845	-0.080	-0.080	0.000	0.000	0.000	0.000
282	B	323	GLU	-1	-0.788	-0.844	37.018	0.122	0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:35:THR)