FMO DATABASE

FMODB ID: 66QZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3847373.294368
FMO2-HF: Nuclear repulsion	3734305.019813
FMO2-HF: Total energy	-113068.274555
FMO2-MP2: Total energy	-113407.655298

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.
-1.07	-0.0050000000000003	-0.003	-0.376	-0.687	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 : -0.014 / q_NPA : -0.023

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	-0.011	0.003	3.840	-0.684	0.381	-0.003	-0.376	-0.687	0.002
4	B	38	ASP	-1	-0.876	-0.954	5.616	0.811	0.811	0.000	0.000	0.000	0.000
5	B	39	ASP	-1	-0.915	-0.950	7.986	0.463	0.463	0.000	0.000	0.000	0.000
6	B	40	ILE	0	-0.013	-0.025	11.562	-0.074	-0.074	0.000	0.000	0.000	0.000
7	B	41	GLY	0	-0.040	-0.028	14.247	-0.039	-0.039	0.000	0.000	0.000	0.000
8	B	42	LYS	1	0.887	0.970	9.064	-0.259	-0.259	0.000	0.000	0.000	0.000
9	B	43	ASN	0	0.000	0.000	9.360	0.076	0.076	0.000	0.000	0.000	0.000
10	B	44	GLY	0	0.063	0.033	13.762	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	45	LYS	1	0.897	0.938	16.931	0.207	0.207	0.000	0.000	0.000	0.000
12	B	46	ILE	0	0.039	0.048	18.966	0.011	0.011	0.000	0.000	0.000	0.000
13	B	47	THR	0	-0.057	-0.023	22.110	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	48	LYS	1	0.965	0.997	25.839	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	49	ARG	1	0.893	0.944	27.451	0.021	0.021	0.000	0.000	0.000	0.000
16	B	50	THR	0	-0.018	-0.016	29.859	0.007	0.007	0.000	0.000	0.000	0.000
17	B	51	GLU	-1	-0.881	-0.930	32.356	0.011	0.011	0.000	0.000	0.000	0.000
18	B	52	THR	0	-0.005	-0.008	34.566	0.008	0.008	0.000	0.000	0.000	0.000
19	B	53	VAL	0	-0.015	0.003	37.146	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	54	TYR	0	-0.038	-0.060	39.624	0.005	0.005	0.000	0.000	0.000	0.000
21	B	55	ASP	-1	-0.758	-0.821	42.177	0.043	0.043	0.000	0.000	0.000	0.000
22	B	56	GLU	-1	-0.897	-0.952	44.714	0.039	0.039	0.000	0.000	0.000	0.000
23	B	57	LYS	1	0.897	0.971	47.936	-0.040	-0.040	0.000	0.000	0.000	0.000
24	B	58	THR	0	-0.064	-0.061	44.683	0.003	0.003	0.000	0.000	0.000	0.000
25	B	59	ASN	0	-0.025	0.001	45.211	0.004	0.004	0.000	0.000	0.000	0.000
26	B	60	ILE	0	-0.023	-0.023	39.311	0.007	0.007	0.000	0.000	0.000	0.000
27	B	61	LEU	0	0.013	0.017	37.502	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	62	GLN	0	0.019	0.038	35.388	0.004	0.004	0.000	0.000	0.000	0.000
29	B	63	ASN	0	0.043	0.021	32.940	-0.013	-0.013	0.000	0.000	0.000	0.000
30	B	64	LEU	0	-0.017	-0.010	30.742	0.010	0.010	0.000	0.000	0.000	0.000
31	B	65	GLN	0	-0.070	-0.047	24.948	0.000	0.000	0.000	0.000	0.000	0.000
32	B	66	PHE	0	-0.020	-0.009	26.960	0.011	0.011	0.000	0.000	0.000	0.000
33	B	67	ASP	-1	-0.795	-0.911	22.267	0.021	0.021	0.000	0.000	0.000	0.000
34	B	68	PHE	0	-0.040	-0.023	23.271	0.002	0.002	0.000	0.000	0.000	0.000
35	B	69	ILE	0	0.026	0.001	17.799	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	70	ASP	-1	-0.901	-0.959	21.049	-0.122	-0.122	0.000	0.000	0.000	0.000
37	B	71	ASP	-1	-0.790	-0.914	15.017	-0.381	-0.381	0.000	0.000	0.000	0.000
38	B	72	PRO	0	-0.049	-0.022	16.418	0.003	0.003	0.000	0.000	0.000	0.000
39	B	73	THR	0	-0.069	-0.025	13.037	-0.030	-0.030	0.000	0.000	0.000	0.000
40	B	74	TYR	0	0.017	-0.004	15.946	0.021	0.021	0.000	0.000	0.000	0.000
41	B	75	ASP	-1	-0.843	-0.930	18.017	-0.170	-0.170	0.000	0.000	0.000	0.000
42	B	76	LYS	1	0.771	0.902	20.990	0.090	0.090	0.000	0.000	0.000	0.000
43	B	77	ASN	0	-0.024	-0.011	21.743	-0.032	-0.032	0.000	0.000	0.000	0.000
44	B	78	VAL	0	0.055	0.033	18.195	0.016	0.016	0.000	0.000	0.000	0.000
45	B	79	LEU	0	-0.060	-0.031	21.462	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	80	LEU	0	0.024	0.025	18.892	0.021	0.021	0.000	0.000	0.000	0.000
47	B	81	VAL	0	-0.007	-0.001	22.486	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	82	LYS	1	0.935	0.958	22.964	-0.083	-0.083	0.000	0.000	0.000	0.000
49	B	83	LYS	1	0.852	0.939	26.240	-0.131	-0.131	0.000	0.000	0.000	0.000
50	B	84	GLN	0	0.051	0.017	28.174	0.002	0.002	0.000	0.000	0.000	0.000
51	B	85	GLY	0	-0.011	0.002	30.962	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	86	SER	0	-0.046	-0.039	34.433	0.011	0.011	0.000	0.000	0.000	0.000
53	B	87	ILE	0	0.016	0.022	36.168	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	88	HIS	0	0.044	0.020	38.904	0.008	0.008	0.000	0.000	0.000	0.000
55	B	89	SER	0	0.023	0.001	41.704	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	90	ASN	0	-0.029	-0.007	43.303	0.000	0.000	0.000	0.000	0.000	0.000
57	B	91	LEU	0	0.033	0.038	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	92	LYS	1	0.932	0.957	48.156	-0.059	-0.059	0.000	0.000	0.000	0.000
59	B	93	PHE	0	0.025	0.010	51.395	0.003	0.003	0.000	0.000	0.000	0.000
60	B	94	GLU	-1	-0.921	-0.971	54.670	0.050	0.050	0.000	0.000	0.000	0.000
61	B	95	SER	0	-0.015	-0.021	57.853	0.001	0.001	0.000	0.000	0.000	0.000
62	B	96	HIS	1	0.800	0.882	58.442	-0.048	-0.048	0.000	0.000	0.000	0.000
63	B	97	LYS	1	0.988	0.984	62.392	-0.037	-0.037	0.000	0.000	0.000	0.000
64	B	98	GLU	-1	-0.821	-0.875	62.522	0.042	0.042	0.000	0.000	0.000	0.000
65	B	99	GLU	-1	-0.890	-0.958	60.225	0.050	0.050	0.000	0.000	0.000	0.000
66	B	100	LYS	1	0.947	0.957	64.022	-0.045	-0.045	0.000	0.000	0.000	0.000
67	B	101	ASN	0	-0.040	-0.021	58.427	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	102	SER	0	0.085	0.042	60.391	0.001	0.001	0.000	0.000	0.000	0.000
69	B	103	ASN	0	-0.009	0.007	58.598	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	104	TRP	0	-0.001	0.007	55.424	0.003	0.003	0.000	0.000	0.000	0.000
71	B	105	LEU	0	-0.010	0.002	49.155	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	106	LYS	1	0.917	0.971	49.953	-0.058	-0.058	0.000	0.000	0.000	0.000
73	B	107	TYR	0	0.014	-0.004	42.597	0.001	0.001	0.000	0.000	0.000	0.000
74	B	108	PRO	0	0.013	0.009	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	109	SER	0	-0.032	-0.029	41.734	0.006	0.006	0.000	0.000	0.000	0.000
76	B	110	GLU	-1	-0.746	-0.854	38.293	0.115	0.115	0.000	0.000	0.000	0.000
77	B	111	TYR	0	-0.041	-0.005	35.698	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	112	HIS	1	0.794	0.865	34.948	-0.105	-0.105	0.000	0.000	0.000	0.000
79	B	113	VAL	0	-0.003	0.000	31.178	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	114	ASP	-1	-0.865	-0.926	32.369	0.102	0.102	0.000	0.000	0.000	0.000
81	B	115	PHE	0	0.050	0.024	28.568	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	116	GLN	0	-0.010	0.012	31.186	0.009	0.009	0.000	0.000	0.000	0.000
83	B	117	VAL	0	0.020	0.011	28.849	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	118	LYS	1	0.926	0.955	31.935	-0.031	-0.031	0.000	0.000	0.000	0.000
85	B	119	ARG	1	0.907	0.952	35.493	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	120	ASN	0	0.051	-0.004	32.847	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	121	ARG	1	0.965	0.986	31.325	-0.022	-0.022	0.000	0.000	0.000	0.000
88	B	122	LYS	1	0.901	0.968	29.299	0.043	0.043	0.000	0.000	0.000	0.000
89	B	123	THR	0	-0.028	-0.013	27.172	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	124	GLU	-1	-0.939	-0.958	24.187	0.019	0.019	0.000	0.000	0.000	0.000
91	B	125	ILE	0	-0.030	-0.024	23.572	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	126	LEU	0	-0.053	-0.012	18.227	0.007	0.007	0.000	0.000	0.000	0.000
93	B	127	ASP	-1	-0.734	-0.869	17.515	0.395	0.395	0.000	0.000	0.000	0.000
94	B	128	GLN	0	0.007	-0.004	20.323	-0.041	-0.041	0.000	0.000	0.000	0.000
95	B	129	LEU	0	-0.048	-0.009	17.174	0.039	0.039	0.000	0.000	0.000	0.000
96	B	130	PRO	0	0.062	0.023	21.590	-0.023	-0.023	0.000	0.000	0.000	0.000
97	B	131	LYS	1	0.869	0.925	17.275	-0.463	-0.463	0.000	0.000	0.000	0.000
98	B	132	ASN	0	-0.010	-0.010	22.445	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	133	LYS	1	0.944	0.969	18.278	-0.520	-0.520	0.000	0.000	0.000	0.000
100	B	134	ILE	0	0.043	0.033	20.913	-0.029	-0.029	0.000	0.000	0.000	0.000
101	B	135	SER	0	0.006	0.010	23.813	0.019	0.019	0.000	0.000	0.000	0.000
102	B	136	THR	0	0.018	-0.009	23.885	0.019	0.019	0.000	0.000	0.000	0.000
103	B	137	ALA	0	-0.046	-0.010	26.276	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	138	LYS	1	0.955	0.980	27.244	-0.242	-0.242	0.000	0.000	0.000	0.000
105	B	139	VAL	0	-0.012	-0.013	28.982	-0.019	-0.019	0.000	0.000	0.000	0.000
106	B	140	ASP	-1	-0.907	-0.944	31.297	0.222	0.222	0.000	0.000	0.000	0.000
107	B	141	SER	0	-0.008	-0.020	34.084	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	142	THR	0	0.003	0.006	36.624	0.001	0.001	0.000	0.000	0.000	0.000
109	B	143	PHE	0	-0.016	-0.012	39.547	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	144	SER	0	-0.013	-0.004	42.442	0.001	0.001	0.000	0.000	0.000	0.000
111	B	145	TYR	0	-0.018	-0.019	45.391	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	146	SER	0	-0.015	0.007	48.755	0.000	0.000	0.000	0.000	0.000	0.000
113	B	147	SER	0	0.027	0.002	51.814	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	148	GLY	0	0.016	0.014	55.182	0.001	0.001	0.000	0.000	0.000	0.000
115	B	149	GLY	0	0.005	-0.005	58.051	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	150	LYS	1	0.975	1.004	61.561	-0.046	-0.046	0.000	0.000	0.000	0.000
117	B	158	GLY	0	0.023	0.004	66.200	0.000	0.000	0.000	0.000	0.000	0.000
118	B	159	ARG	1	0.942	0.950	61.391	-0.054	-0.054	0.000	0.000	0.000	0.000
119	B	160	THR	0	0.026	0.033	58.055	0.000	0.000	0.000	0.000	0.000	0.000
120	B	161	SER	0	0.010	-0.001	56.206	0.001	0.001	0.000	0.000	0.000	0.000
121	B	162	SER	0	-0.011	-0.015	52.577	0.000	0.000	0.000	0.000	0.000	0.000
122	B	163	ASN	0	-0.005	-0.009	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	164	SER	0	0.023	0.037	46.657	0.000	0.000	0.000	0.000	0.000	0.000
124	B	165	TYR	0	0.035	0.011	38.874	0.002	0.002	0.000	0.000	0.000	0.000
125	B	166	SER	0	-0.019	-0.012	41.561	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	167	LYS	1	0.970	0.991	34.677	-0.176	-0.176	0.000	0.000	0.000	0.000
127	B	168	THR	0	0.020	0.018	35.500	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	169	ILE	0	-0.006	-0.004	32.752	0.011	0.011	0.000	0.000	0.000	0.000
129	B	170	SER	0	-0.043	-0.020	31.481	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	171	TYR	0	0.056	0.020	29.233	0.020	0.020	0.000	0.000	0.000	0.000
131	B	172	ASN	0	-0.013	-0.006	27.142	-0.026	-0.026	0.000	0.000	0.000	0.000
132	B	173	GLN	0	0.011	0.013	29.946	0.008	0.008	0.000	0.000	0.000	0.000
133	B	174	GLN	0	-0.041	-0.037	29.069	0.009	0.009	0.000	0.000	0.000	0.000
134	B	175	ASN	0	-0.003	0.005	33.574	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	176	TYR	0	-0.018	-0.023	33.996	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.804	-0.861	31.371	0.196	0.196	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.044	-0.033	27.713	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	179	ILE	0	-0.003	-0.004	28.111	0.019	0.019	0.000	0.000	0.000	0.000
139	B	180	ALA	0	0.023	0.019	25.759	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	181	SER	0	0.009	-0.008	27.722	0.007	0.007	0.000	0.000	0.000	0.000
141	B	182	GLY	0	-0.014	-0.014	28.631	0.005	0.005	0.000	0.000	0.000	0.000
142	B	183	LYS	1	0.808	0.886	29.650	-0.118	-0.118	0.000	0.000	0.000	0.000
143	B	184	ASN	0	0.007	0.027	26.712	-0.019	-0.019	0.000	0.000	0.000	0.000
144	B	185	ASN	0	0.026	0.025	28.036	0.007	0.007	0.000	0.000	0.000	0.000
145	B	186	ASN	0	0.031	0.006	25.985	0.010	0.010	0.000	0.000	0.000	0.000
146	B	187	TRP	0	0.012	0.001	26.974	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	188	HIS	0	-0.028	-0.002	29.725	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	189	VAL	0	0.029	0.014	25.956	0.012	0.012	0.000	0.000	0.000	0.000
149	B	190	HIS	0	0.018	0.000	29.328	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	191	TRP	0	-0.005	-0.009	24.761	0.004	0.004	0.000	0.000	0.000	0.000
151	B	192	SER	0	0.001	0.001	30.599	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	193	VAL	0	-0.005	-0.003	31.459	0.012	0.012	0.000	0.000	0.000	0.000
153	B	194	ILE	0	0.003	0.010	33.785	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	195	ALA	0	-0.022	-0.010	35.887	0.008	0.008	0.000	0.000	0.000	0.000
155	B	196	ASN	0	-0.033	-0.046	35.358	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	197	ASP	-1	-0.803	-0.892	37.634	0.130	0.130	0.000	0.000	0.000	0.000
157	B	198	LEU	0	-0.044	-0.022	38.822	0.004	0.004	0.000	0.000	0.000	0.000
158	B	199	LYS	1	0.980	0.992	38.808	-0.129	-0.129	0.000	0.000	0.000	0.000
159	B	200	TYR	0	0.018	-0.010	41.687	0.001	0.001	0.000	0.000	0.000	0.000
160	B	201	GLY	0	-0.027	-0.013	43.943	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	202	GLY	0	-0.006	-0.009	43.888	0.005	0.005	0.000	0.000	0.000	0.000
162	B	203	GLU	-1	-0.886	-0.938	45.846	0.083	0.083	0.000	0.000	0.000	0.000
163	B	204	VAL	0	0.028	-0.008	40.469	0.002	0.002	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.916	0.973	43.799	-0.092	-0.092	0.000	0.000	0.000	0.000
165	B	206	ASN	0	0.101	0.052	40.570	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	207	ARG	1	0.758	0.855	40.716	-0.111	-0.111	0.000	0.000	0.000	0.000
167	B	208	ASN	0	-0.129	-0.075	41.541	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	209	ASP	-1	-0.823	-0.911	45.443	0.088	0.088	0.000	0.000	0.000	0.000
169	B	210	GLU	-1	-0.907	-0.946	47.947	0.073	0.073	0.000	0.000	0.000	0.000
170	B	211	LEU	0	-0.069	-0.045	50.951	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	212	LEU	0	-0.008	0.019	45.090	0.001	0.001	0.000	0.000	0.000	0.000
172	B	213	PHE	0	-0.030	-0.032	44.257	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	214	TYR	0	0.031	0.043	49.586	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	215	ARG	1	0.931	0.978	52.711	-0.057	-0.057	0.000	0.000	0.000	0.000
175	B	216	ASN	0	0.056	0.036	55.328	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	217	THR	0	-0.061	-0.030	57.894	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	ARG	1	0.890	0.928	60.717	-0.055	-0.055	0.000	0.000	0.000	0.000
178	B	219	ILE	0	0.044	0.013	63.005	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	220	ALA	0	0.011	0.028	61.363	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	221	THR	0	0.001	-0.020	63.162	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	222	VAL	0	0.053	0.049	63.694	0.001	0.001	0.000	0.000	0.000	0.000
182	B	223	GLU	-1	-0.874	-0.928	64.310	0.040	0.040	0.000	0.000	0.000	0.000
183	B	224	ASN	0	-0.015	-0.033	59.790	0.001	0.001	0.000	0.000	0.000	0.000
184	B	225	PRO	0	0.063	0.050	57.502	0.001	0.001	0.000	0.000	0.000	0.000
185	B	226	GLU	-1	-0.860	-0.931	54.530	0.059	0.059	0.000	0.000	0.000	0.000
186	B	227	LEU	0	-0.048	-0.020	56.262	0.003	0.003	0.000	0.000	0.000	0.000
187	B	228	SER	0	-0.018	-0.024	57.779	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	229	PHE	0	-0.055	-0.014	52.243	0.002	0.002	0.000	0.000	0.000	0.000
189	B	230	ALA	0	-0.051	-0.029	50.390	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	231	SER	0	0.010	-0.003	51.383	0.001	0.001	0.000	0.000	0.000	0.000
191	B	232	LYS	1	0.941	0.948	48.795	-0.056	-0.056	0.000	0.000	0.000	0.000
192	B	233	TYR	0	-0.037	-0.033	47.526	0.002	0.002	0.000	0.000	0.000	0.000
193	B	234	ARG	1	0.850	0.939	46.023	-0.080	-0.080	0.000	0.000	0.000	0.000
194	B	235	TYR	0	-0.029	-0.003	44.445	0.005	0.005	0.000	0.000	0.000	0.000
195	B	236	PRO	0	0.035	0.012	39.117	0.000	0.000	0.000	0.000	0.000	0.000
196	B	237	ALA	0	0.044	0.034	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	238	LEU	0	0.047	0.029	34.545	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	239	VAL	0	0.006	0.022	38.587	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	240	ARG	1	0.915	0.965	42.133	-0.080	-0.080	0.000	0.000	0.000	0.000
200	B	241	SER	0	-0.032	-0.052	40.962	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	242	GLY	0	-0.012	0.007	40.019	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	243	PHE	0	0.012	0.014	31.185	0.006	0.006	0.000	0.000	0.000	0.000
203	B	244	ASN	0	0.011	0.019	33.290	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	245	PRO	0	-0.041	-0.008	30.757	0.011	0.011	0.000	0.000	0.000	0.000
205	B	246	GLU	-1	-0.897	-0.965	24.773	0.160	0.160	0.000	0.000	0.000	0.000
206	B	247	PHE	0	-0.027	-0.005	25.396	0.018	0.018	0.000	0.000	0.000	0.000
207	B	248	LEU	0	0.017	0.007	19.997	-0.024	-0.024	0.000	0.000	0.000	0.000
208	B	249	THR	0	-0.029	-0.015	22.821	0.016	0.016	0.000	0.000	0.000	0.000
209	B	250	TYR	0	0.005	0.017	17.481	-0.024	-0.024	0.000	0.000	0.000	0.000
210	B	251	LEU	0	-0.043	-0.022	21.251	0.004	0.004	0.000	0.000	0.000	0.000
211	B	252	SER	0	0.011	0.023	21.436	-0.022	-0.022	0.000	0.000	0.000	0.000
212	B	253	ASN	0	0.033	-0.030	22.935	0.002	0.002	0.000	0.000	0.000	0.000
213	B	254	GLU	-1	-0.833	-0.931	25.865	-0.072	-0.072	0.000	0.000	0.000	0.000
214	B	255	LYS	1	0.911	0.972	22.838	0.178	0.178	0.000	0.000	0.000	0.000
215	B	256	SER	0	-0.026	-0.002	28.198	0.004	0.004	0.000	0.000	0.000	0.000
216	B	257	ASN	0	-0.036	-0.006	30.727	0.009	0.009	0.000	0.000	0.000	0.000
217	B	258	GLU	-1	-0.777	-0.894	31.908	-0.058	-0.058	0.000	0.000	0.000	0.000
218	B	259	LYS	1	0.927	0.967	33.613	0.023	0.023	0.000	0.000	0.000	0.000
219	B	260	THR	0	-0.072	-0.021	31.063	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	261	GLN	0	0.030	0.024	33.490	0.004	0.004	0.000	0.000	0.000	0.000
221	B	262	PHE	0	0.016	-0.004	28.869	0.003	0.003	0.000	0.000	0.000	0.000
222	B	263	GLU	-1	-0.915	-0.970	33.529	0.044	0.044	0.000	0.000	0.000	0.000
223	B	264	VAL	0	-0.004	0.009	32.564	0.008	0.008	0.000	0.000	0.000	0.000
224	B	265	THR	0	0.009	-0.002	34.887	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	266	TYR	0	-0.032	-0.014	32.982	0.008	0.008	0.000	0.000	0.000	0.000
226	B	267	THR	0	-0.024	-0.028	37.538	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	268	ARG	1	0.746	0.895	39.184	-0.064	-0.064	0.000	0.000	0.000	0.000
228	B	269	ASN	0	0.014	-0.022	41.482	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	270	GLN	0	0.037	0.005	43.200	0.001	0.001	0.000	0.000	0.000	0.000
230	B	271	ASP	-1	-0.745	-0.843	45.625	0.090	0.090	0.000	0.000	0.000	0.000
231	B	272	ILE	0	-0.028	-0.024	47.613	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	273	LEU	0	0.006	0.019	48.531	0.001	0.001	0.000	0.000	0.000	0.000
233	B	274	LYS	1	0.868	0.943	52.476	-0.058	-0.058	0.000	0.000	0.000	0.000
234	B	275	ASN	0	0.031	0.000	54.673	0.001	0.001	0.000	0.000	0.000	0.000
235	B	276	ARG	1	0.896	0.955	58.468	-0.051	-0.051	0.000	0.000	0.000	0.000
236	B	277	PRO	0	-0.037	-0.015	62.191	0.001	0.001	0.000	0.000	0.000	0.000
237	B	278	GLY	0	-0.007	-0.010	63.812	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	279	ILE	0	-0.005	-0.012	65.860	0.001	0.001	0.000	0.000	0.000	0.000
239	B	280	HIS	0	0.009	0.019	66.727	0.002	0.002	0.000	0.000	0.000	0.000
240	B	281	TYR	0	0.009	0.000	58.273	0.001	0.001	0.000	0.000	0.000	0.000
241	B	282	ALA	0	0.011	-0.011	62.131	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	283	PRO	0	-0.010	0.021	57.955	0.001	0.001	0.000	0.000	0.000	0.000
243	B	284	PRO	0	0.025	0.006	54.351	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	285	ILE	0	0.015	0.012	55.179	0.000	0.000	0.000	0.000	0.000	0.000
245	B	286	LEU	0	0.005	0.009	47.325	0.000	0.000	0.000	0.000	0.000	0.000
246	B	287	GLU	-1	-0.949	-0.991	51.227	0.058	0.058	0.000	0.000	0.000	0.000
247	B	288	LYS	1	0.919	0.959	42.835	-0.100	-0.100	0.000	0.000	0.000	0.000
248	B	289	ASN	0	-0.076	-0.041	42.291	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	290	LYS	1	0.942	0.985	46.219	-0.059	-0.059	0.000	0.000	0.000	0.000
250	B	291	ASP	-1	-0.787	-0.888	48.377	0.055	0.055	0.000	0.000	0.000	0.000
251	B	292	GLY	0	-0.016	-0.028	45.581	0.005	0.005	0.000	0.000	0.000	0.000
252	B	293	GLN	0	-0.018	0.012	44.799	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.875	0.925	41.795	-0.053	-0.053	0.000	0.000	0.000	0.000
254	B	295	LEU	0	-0.001	0.001	40.204	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	296	ILE	0	-0.016	-0.008	39.422	0.005	0.005	0.000	0.000	0.000	0.000
256	B	297	VAL	0	0.008	-0.005	37.701	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	298	THR	0	-0.023	-0.010	37.289	0.004	0.004	0.000	0.000	0.000	0.000
258	B	299	TYR	0	0.013	-0.023	33.976	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	300	GLU	-1	-0.923	-0.975	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	301	VAL	0	-0.006	0.011	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	302	ASP	-1	-0.842	-0.919	33.272	-0.042	-0.042	0.000	0.000	0.000	0.000
262	B	303	TRP	0	0.003	-0.024	25.623	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	304	LYS	1	0.922	0.967	29.652	0.073	0.073	0.000	0.000	0.000	0.000
264	B	305	ASN	0	-0.072	-0.053	31.511	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	306	LYS	1	0.866	0.959	26.101	0.087	0.087	0.000	0.000	0.000	0.000
266	B	307	THR	0	-0.025	-0.007	30.857	0.006	0.006	0.000	0.000	0.000	0.000
267	B	308	VAL	0	0.011	-0.015	31.449	0.001	0.001	0.000	0.000	0.000	0.000
268	B	309	LYS	1	0.964	0.998	34.268	0.002	0.002	0.000	0.000	0.000	0.000
269	B	310	VAL	0	0.003	0.006	37.246	0.003	0.003	0.000	0.000	0.000	0.000
270	B	311	VAL	0	-0.080	-0.061	39.155	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	312	ASP	-1	-0.892	-0.945	41.051	0.026	0.026	0.000	0.000	0.000	0.000
272	B	313	LYS	1	0.975	1.010	41.412	-0.027	-0.027	0.000	0.000	0.000	0.000
273	B	314	TYR	0	-0.007	0.002	43.324	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	315	SER	0	-0.024	-0.060	44.005	0.005	0.005	0.000	0.000	0.000	0.000
275	B	316	ASP	-1	-0.826	-0.940	46.303	0.045	0.045	0.000	0.000	0.000	0.000
276	B	317	ASP	-1	-0.857	-0.910	47.034	0.056	0.056	0.000	0.000	0.000	0.000
277	B	318	ASN	0	-0.021	-0.022	49.542	0.001	0.001	0.000	0.000	0.000	0.000
278	B	319	LYS	1	0.801	0.921	45.660	-0.056	-0.056	0.000	0.000	0.000	0.000
279	B	320	PRO	0	-0.026	-0.013	45.057	0.003	0.003	0.000	0.000	0.000	0.000
280	B	321	TYR	0	0.056	0.032	36.899	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	322	LYS	1	0.881	0.934	41.834	-0.075	-0.075	0.000	0.000	0.000	0.000
282	B	323	GLU	-1	-0.801	-0.865	36.874	0.115	0.115	0.000	0.000	0.000	0.000

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