FMO DATABASE

FMODB ID: R5JQ8

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	OptAll
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	-3848726.827503
FMO2-HF: Nuclear repulsion	3735654.030097
FMO2-HF: Total energy	-113072.797407
FMO2-MP2: Total energy	-113411.826481

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.
-1.683	-0.473	0.005	-0.482	-0.732	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 : -0.019 / q_NPA : -0.027

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	-0.004	-0.002	3.838	-1.297	-0.087	0.005	-0.482	-0.732	0.002
4	B	38	ASP	-1	-0.796	-0.885	6.035	0.617	0.617	0.000	0.000	0.000	0.000
5	B	39	ASP	-1	-0.910	-0.948	8.204	0.505	0.505	0.000	0.000	0.000	0.000
6	B	40	ILE	0	-0.013	-0.019	11.701	-0.064	-0.064	0.000	0.000	0.000	0.000
7	B	41	GLY	0	-0.022	-0.015	14.419	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	42	LYS	1	0.770	0.883	9.088	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	43	ASN	0	-0.010	-0.013	9.668	0.075	0.075	0.000	0.000	0.000	0.000
10	B	44	GLY	0	0.081	0.030	14.237	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	45	LYS	1	0.887	0.939	17.550	0.161	0.161	0.000	0.000	0.000	0.000
12	B	46	ILE	0	0.035	0.020	18.929	0.015	0.015	0.000	0.000	0.000	0.000
13	B	47	THR	0	-0.056	-0.022	22.281	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	48	LYS	1	0.953	0.990	26.080	-0.029	-0.029	0.000	0.000	0.000	0.000
15	B	49	ARG	1	0.847	0.922	27.405	0.015	0.015	0.000	0.000	0.000	0.000
16	B	50	THR	0	-0.012	-0.024	29.766	0.008	0.008	0.000	0.000	0.000	0.000
17	B	51	GLU	-1	-0.848	-0.918	32.345	0.019	0.019	0.000	0.000	0.000	0.000
18	B	52	THR	0	-0.028	-0.024	34.788	0.007	0.007	0.000	0.000	0.000	0.000
19	B	53	VAL	0	-0.003	0.000	37.465	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	54	TYR	0	0.011	0.001	40.090	0.005	0.005	0.000	0.000	0.000	0.000
21	B	55	ASP	-1	-0.799	-0.867	42.537	0.043	0.043	0.000	0.000	0.000	0.000
22	B	56	GLU	-1	-0.888	-0.941	45.200	0.040	0.040	0.000	0.000	0.000	0.000
23	B	57	LYS	1	0.855	0.925	48.383	-0.043	-0.043	0.000	0.000	0.000	0.000
24	B	58	THR	0	-0.054	-0.053	44.993	0.002	0.002	0.000	0.000	0.000	0.000
25	B	59	ASN	0	0.002	0.016	45.610	0.003	0.003	0.000	0.000	0.000	0.000
26	B	60	ILE	0	-0.041	-0.018	39.653	0.006	0.006	0.000	0.000	0.000	0.000
27	B	61	LEU	0	-0.009	-0.006	37.813	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	62	GLN	0	0.036	0.031	35.749	0.006	0.006	0.000	0.000	0.000	0.000
29	B	63	ASN	0	0.049	0.024	33.598	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	64	LEU	0	-0.003	0.001	30.810	0.010	0.010	0.000	0.000	0.000	0.000
31	B	65	GLN	0	-0.057	-0.049	25.250	0.000	0.000	0.000	0.000	0.000	0.000
32	B	66	PHE	0	-0.008	-0.006	27.275	0.011	0.011	0.000	0.000	0.000	0.000
33	B	67	ASP	-1	-0.801	-0.897	22.969	0.034	0.034	0.000	0.000	0.000	0.000
34	B	68	PHE	0	-0.006	-0.011	23.385	0.004	0.004	0.000	0.000	0.000	0.000
35	B	69	ILE	0	0.003	-0.001	18.106	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	70	ASP	-1	-0.827	-0.897	21.381	-0.099	-0.099	0.000	0.000	0.000	0.000
37	B	71	ASP	-1	-0.760	-0.866	15.571	-0.331	-0.331	0.000	0.000	0.000	0.000
38	B	72	PRO	0	-0.084	-0.043	17.048	0.012	0.012	0.000	0.000	0.000	0.000
39	B	73	THR	0	-0.086	-0.065	13.738	-0.040	-0.040	0.000	0.000	0.000	0.000
40	B	74	TYR	0	0.023	0.004	16.528	0.008	0.008	0.000	0.000	0.000	0.000
41	B	75	ASP	-1	-0.859	-0.931	18.510	-0.156	-0.156	0.000	0.000	0.000	0.000
42	B	76	LYS	1	0.746	0.878	21.514	0.034	0.034	0.000	0.000	0.000	0.000
43	B	77	ASN	0	-0.034	-0.030	22.153	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	78	VAL	0	0.040	0.020	18.499	0.015	0.015	0.000	0.000	0.000	0.000
45	B	79	LEU	0	-0.048	-0.013	21.808	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	80	LEU	0	0.016	0.028	20.031	0.020	0.020	0.000	0.000	0.000	0.000
47	B	81	VAL	0	-0.002	-0.003	22.754	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	82	LYS	1	0.894	0.954	23.925	-0.095	-0.095	0.000	0.000	0.000	0.000
49	B	83	LYS	1	0.841	0.932	26.185	-0.143	-0.143	0.000	0.000	0.000	0.000
50	B	84	GLN	0	0.019	-0.001	27.800	0.002	0.002	0.000	0.000	0.000	0.000
51	B	85	GLY	0	0.011	0.023	31.108	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	86	SER	0	-0.032	-0.035	34.768	0.008	0.008	0.000	0.000	0.000	0.000
53	B	87	ILE	0	-0.005	0.015	35.884	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	88	HIS	0	0.052	0.042	38.921	0.008	0.008	0.000	0.000	0.000	0.000
55	B	89	SER	0	-0.001	-0.015	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	90	ASN	0	0.005	-0.008	43.422	0.000	0.000	0.000	0.000	0.000	0.000
57	B	91	LEU	0	-0.006	0.013	46.555	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	92	LYS	1	0.872	0.934	48.233	-0.062	-0.062	0.000	0.000	0.000	0.000
59	B	93	PHE	0	0.014	0.009	51.456	0.003	0.003	0.000	0.000	0.000	0.000
60	B	94	GLU	-1	-0.875	-0.921	54.761	0.052	0.052	0.000	0.000	0.000	0.000
61	B	95	SER	0	-0.044	-0.038	57.974	0.001	0.001	0.000	0.000	0.000	0.000
62	B	96	HIS	1	0.776	0.850	57.941	-0.050	-0.050	0.000	0.000	0.000	0.000
63	B	97	LYS	1	0.901	0.923	62.571	-0.037	-0.037	0.000	0.000	0.000	0.000
64	B	98	GLU	-1	-0.795	-0.861	62.707	0.043	0.043	0.000	0.000	0.000	0.000
65	B	99	GLU	-1	-0.876	-0.945	60.442	0.051	0.051	0.000	0.000	0.000	0.000
66	B	100	LYS	1	0.953	0.964	63.041	-0.047	-0.047	0.000	0.000	0.000	0.000
67	B	101	ASN	0	-0.069	-0.018	58.963	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	102	SER	0	0.089	0.034	60.353	0.001	0.001	0.000	0.000	0.000	0.000
69	B	103	ASN	0	-0.027	-0.001	59.322	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	104	TRP	0	0.011	-0.007	55.551	0.003	0.003	0.000	0.000	0.000	0.000
71	B	105	LEU	0	-0.013	0.003	49.033	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	106	LYS	1	0.882	0.944	49.966	-0.057	-0.057	0.000	0.000	0.000	0.000
73	B	107	TYR	0	0.020	-0.017	43.200	0.001	0.001	0.000	0.000	0.000	0.000
74	B	108	PRO	0	0.012	0.017	41.761	0.000	0.000	0.000	0.000	0.000	0.000
75	B	109	SER	0	-0.015	-0.009	41.660	0.006	0.006	0.000	0.000	0.000	0.000
76	B	110	GLU	-1	-0.759	-0.847	38.582	0.117	0.117	0.000	0.000	0.000	0.000
77	B	111	TYR	0	-0.008	-0.013	36.085	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	112	HIS	1	0.786	0.861	35.171	-0.108	-0.108	0.000	0.000	0.000	0.000
79	B	113	VAL	0	0.006	0.007	31.667	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	114	ASP	-1	-0.814	-0.878	32.423	0.110	0.110	0.000	0.000	0.000	0.000
81	B	115	PHE	0	0.037	0.012	28.582	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	116	GLN	0	-0.006	-0.004	31.485	0.008	0.008	0.000	0.000	0.000	0.000
83	B	117	VAL	0	0.005	0.002	29.158	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	118	LYS	1	0.836	0.903	32.423	-0.041	-0.041	0.000	0.000	0.000	0.000
85	B	119	ARG	1	0.933	0.962	36.127	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	120	ASN	0	0.029	0.014	32.782	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	121	ARG	1	0.992	0.979	31.634	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	122	LYS	1	0.866	0.939	30.003	0.031	0.031	0.000	0.000	0.000	0.000
89	B	123	THR	0	-0.010	0.006	27.742	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	124	GLU	-1	-0.819	-0.869	23.826	0.013	0.013	0.000	0.000	0.000	0.000
91	B	125	ILE	0	-0.039	-0.024	23.714	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	126	LEU	0	0.003	0.005	18.512	0.008	0.008	0.000	0.000	0.000	0.000
93	B	127	ASP	-1	-0.779	-0.870	18.026	0.380	0.380	0.000	0.000	0.000	0.000
94	B	128	GLN	0	-0.029	-0.016	20.469	-0.051	-0.051	0.000	0.000	0.000	0.000
95	B	129	LEU	0	-0.008	0.021	17.172	0.047	0.047	0.000	0.000	0.000	0.000
96	B	130	PRO	0	0.050	0.020	21.700	-0.026	-0.026	0.000	0.000	0.000	0.000
97	B	131	LYS	1	0.872	0.916	17.626	-0.438	-0.438	0.000	0.000	0.000	0.000
98	B	132	ASN	0	0.016	-0.002	22.516	0.003	0.003	0.000	0.000	0.000	0.000
99	B	133	LYS	1	0.944	0.963	18.765	-0.477	-0.477	0.000	0.000	0.000	0.000
100	B	134	ILE	0	0.040	0.024	21.106	-0.032	-0.032	0.000	0.000	0.000	0.000
101	B	135	SER	0	0.019	0.026	23.727	0.011	0.011	0.000	0.000	0.000	0.000
102	B	136	THR	0	-0.053	-0.046	23.573	0.018	0.018	0.000	0.000	0.000	0.000
103	B	137	ALA	0	0.005	0.009	26.107	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	138	LYS	1	0.837	0.909	27.282	-0.222	-0.222	0.000	0.000	0.000	0.000
105	B	139	VAL	0	-0.010	-0.018	28.648	-0.018	-0.018	0.000	0.000	0.000	0.000
106	B	140	ASP	-1	-0.809	-0.869	31.193	0.219	0.219	0.000	0.000	0.000	0.000
107	B	141	SER	0	-0.057	-0.036	33.831	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	142	THR	0	-0.010	-0.010	36.534	0.003	0.003	0.000	0.000	0.000	0.000
109	B	143	PHE	0	0.044	0.024	39.330	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	144	SER	0	-0.025	-0.016	42.408	0.002	0.002	0.000	0.000	0.000	0.000
111	B	145	TYR	0	-0.001	-0.002	45.285	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	146	SER	0	-0.012	0.004	48.750	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	147	SER	0	0.034	-0.001	51.737	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	148	GLY	0	0.045	0.027	55.249	0.001	0.001	0.000	0.000	0.000	0.000
115	B	149	GLY	0	-0.017	-0.015	58.104	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	150	LYS	1	0.989	1.008	61.579	-0.043	-0.043	0.000	0.000	0.000	0.000
117	B	158	GLY	0	0.085	0.047	66.119	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	159	ARG	1	0.841	0.895	59.965	-0.054	-0.054	0.000	0.000	0.000	0.000
119	B	160	THR	0	0.055	0.046	57.757	0.000	0.000	0.000	0.000	0.000	0.000
120	B	161	SER	0	-0.023	-0.026	55.806	0.000	0.000	0.000	0.000	0.000	0.000
121	B	162	SER	0	-0.009	0.010	52.846	0.000	0.000	0.000	0.000	0.000	0.000
122	B	163	ASN	0	0.003	0.001	48.986	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	164	SER	0	0.031	0.022	45.984	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	165	TYR	0	-0.017	-0.023	38.350	0.001	0.001	0.000	0.000	0.000	0.000
125	B	166	SER	0	0.018	0.015	41.088	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	167	LYS	1	0.979	0.988	35.012	-0.169	-0.169	0.000	0.000	0.000	0.000
127	B	168	THR	0	0.041	0.039	35.607	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	169	ILE	0	-0.014	-0.019	32.422	0.010	0.010	0.000	0.000	0.000	0.000
129	B	170	SER	0	-0.020	-0.004	31.429	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	171	TYR	0	-0.005	-0.022	29.082	0.022	0.022	0.000	0.000	0.000	0.000
131	B	172	ASN	0	-0.004	0.011	26.431	-0.026	-0.026	0.000	0.000	0.000	0.000
132	B	173	GLN	0	0.024	0.013	29.899	0.010	0.010	0.000	0.000	0.000	0.000
133	B	174	GLN	0	-0.046	-0.033	30.015	0.001	0.001	0.000	0.000	0.000	0.000
134	B	175	ASN	0	0.014	0.002	33.674	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	176	TYR	0	0.005	-0.025	34.636	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.815	-0.873	31.631	0.200	0.200	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.055	-0.051	27.740	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	179	ILE	0	-0.002	0.002	28.358	0.018	0.018	0.000	0.000	0.000	0.000
139	B	180	ALA	0	0.025	0.024	25.890	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	181	SER	0	0.017	0.006	27.870	0.008	0.008	0.000	0.000	0.000	0.000
141	B	182	GLY	0	-0.005	-0.007	28.807	0.008	0.008	0.000	0.000	0.000	0.000
142	B	183	LYS	1	0.815	0.880	29.877	-0.120	-0.120	0.000	0.000	0.000	0.000
143	B	184	ASN	0	0.021	0.008	26.048	-0.023	-0.023	0.000	0.000	0.000	0.000
144	B	185	ASN	0	-0.014	0.007	28.486	0.000	0.000	0.000	0.000	0.000	0.000
145	B	186	ASN	0	0.035	0.008	25.789	0.006	0.006	0.000	0.000	0.000	0.000
146	B	187	TRP	0	-0.007	-0.001	26.852	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	188	HIS	0	-0.026	-0.019	29.609	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	189	VAL	0	-0.018	0.004	25.970	0.012	0.012	0.000	0.000	0.000	0.000
149	B	190	HIS	0	-0.015	-0.018	29.407	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	191	TRP	0	-0.026	-0.015	24.658	0.004	0.004	0.000	0.000	0.000	0.000
151	B	192	SER	0	-0.017	-0.012	30.826	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	193	VAL	0	-0.011	-0.009	31.469	0.013	0.013	0.000	0.000	0.000	0.000
153	B	194	ILE	0	-0.021	-0.008	33.923	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	195	ALA	0	0.007	0.012	36.085	0.008	0.008	0.000	0.000	0.000	0.000
155	B	196	ASN	0	-0.014	-0.029	35.297	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	197	ASP	-1	-0.812	-0.886	37.739	0.131	0.131	0.000	0.000	0.000	0.000
157	B	198	LEU	0	-0.031	-0.004	38.888	0.004	0.004	0.000	0.000	0.000	0.000
158	B	199	LYS	1	0.944	0.956	39.332	-0.125	-0.125	0.000	0.000	0.000	0.000
159	B	200	TYR	0	-0.011	-0.023	41.802	0.001	0.001	0.000	0.000	0.000	0.000
160	B	201	GLY	0	0.013	0.015	43.747	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	202	GLY	0	0.011	-0.005	43.894	0.006	0.006	0.000	0.000	0.000	0.000
162	B	203	GLU	-1	-0.800	-0.853	45.985	0.082	0.082	0.000	0.000	0.000	0.000
163	B	204	VAL	0	0.007	-0.014	40.814	0.003	0.003	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.802	0.908	43.880	-0.091	-0.091	0.000	0.000	0.000	0.000
165	B	206	ASN	0	0.059	0.020	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	207	ARG	1	0.714	0.810	40.809	-0.112	-0.112	0.000	0.000	0.000	0.000
167	B	208	ASN	0	-0.054	-0.037	41.506	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	209	ASP	-1	-0.771	-0.862	45.387	0.087	0.087	0.000	0.000	0.000	0.000
169	B	210	GLU	-1	-0.861	-0.945	47.895	0.070	0.070	0.000	0.000	0.000	0.000
170	B	211	LEU	0	-0.048	-0.024	51.001	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	212	LEU	0	-0.005	0.002	45.234	0.000	0.000	0.000	0.000	0.000	0.000
172	B	213	PHE	0	-0.030	-0.021	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	214	TYR	0	0.072	0.048	49.790	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	215	ARG	1	0.905	0.956	52.903	-0.056	-0.056	0.000	0.000	0.000	0.000
175	B	216	ASN	0	0.028	0.030	55.661	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	217	THR	0	-0.040	-0.032	58.374	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	ARG	1	0.868	0.932	60.656	-0.055	-0.055	0.000	0.000	0.000	0.000
178	B	219	ILE	0	0.045	0.017	63.680	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	220	ALA	0	-0.010	0.015	61.537	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	221	THR	0	0.069	0.026	63.443	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	222	VAL	0	0.025	0.020	63.641	0.001	0.001	0.000	0.000	0.000	0.000
182	B	223	GLU	-1	-0.812	-0.894	64.179	0.039	0.039	0.000	0.000	0.000	0.000
183	B	224	ASN	0	-0.031	-0.023	59.958	0.001	0.001	0.000	0.000	0.000	0.000
184	B	225	PRO	0	0.054	0.023	57.876	0.001	0.001	0.000	0.000	0.000	0.000
185	B	226	GLU	-1	-0.774	-0.861	55.145	0.058	0.058	0.000	0.000	0.000	0.000
186	B	227	LEU	0	-0.033	-0.010	56.620	0.002	0.002	0.000	0.000	0.000	0.000
187	B	228	SER	0	0.002	-0.002	58.405	0.000	0.000	0.000	0.000	0.000	0.000
188	B	229	PHE	0	-0.021	0.000	52.730	0.002	0.002	0.000	0.000	0.000	0.000
189	B	230	ALA	0	-0.021	-0.006	50.487	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	231	SER	0	0.002	-0.003	51.728	0.001	0.001	0.000	0.000	0.000	0.000
191	B	232	LYS	1	0.900	0.922	49.374	-0.054	-0.054	0.000	0.000	0.000	0.000
192	B	233	TYR	0	-0.049	-0.034	47.882	0.003	0.003	0.000	0.000	0.000	0.000
193	B	234	ARG	1	0.754	0.856	46.588	-0.080	-0.080	0.000	0.000	0.000	0.000
194	B	235	TYR	0	-0.018	-0.011	44.657	0.005	0.005	0.000	0.000	0.000	0.000
195	B	236	PRO	0	0.046	0.021	39.084	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	237	ALA	0	0.036	0.022	37.714	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	238	LEU	0	0.032	0.022	34.591	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	239	VAL	0	0.018	0.035	38.962	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	240	ARG	1	0.893	0.958	42.551	-0.080	-0.080	0.000	0.000	0.000	0.000
200	B	241	SER	0	0.002	-0.004	41.162	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	242	GLY	0	0.027	0.004	40.054	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	243	PHE	0	0.001	0.016	31.002	0.005	0.005	0.000	0.000	0.000	0.000
203	B	244	ASN	0	-0.028	-0.020	33.458	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	245	PRO	0	-0.024	0.005	30.542	0.010	0.010	0.000	0.000	0.000	0.000
205	B	246	GLU	-1	-0.831	-0.928	24.820	0.144	0.144	0.000	0.000	0.000	0.000
206	B	247	PHE	0	-0.029	-0.012	25.628	0.019	0.019	0.000	0.000	0.000	0.000
207	B	248	LEU	0	0.009	0.000	20.472	-0.023	-0.023	0.000	0.000	0.000	0.000
208	B	249	THR	0	0.012	-0.002	23.307	0.020	0.020	0.000	0.000	0.000	0.000
209	B	250	TYR	0	-0.006	0.015	17.025	-0.037	-0.037	0.000	0.000	0.000	0.000
210	B	251	LEU	0	-0.008	-0.013	21.244	0.006	0.006	0.000	0.000	0.000	0.000
211	B	252	SER	0	-0.002	-0.002	21.361	-0.021	-0.021	0.000	0.000	0.000	0.000
212	B	253	ASN	0	0.007	-0.010	23.244	0.001	0.001	0.000	0.000	0.000	0.000
213	B	254	GLU	-1	-0.783	-0.871	26.100	-0.048	-0.048	0.000	0.000	0.000	0.000
214	B	255	LYS	1	0.900	0.935	22.542	0.146	0.146	0.000	0.000	0.000	0.000
215	B	256	SER	0	0.006	0.014	28.772	0.003	0.003	0.000	0.000	0.000	0.000
216	B	257	ASN	0	-0.037	-0.011	31.298	0.007	0.007	0.000	0.000	0.000	0.000
217	B	258	GLU	-1	-0.780	-0.878	32.589	-0.049	-0.049	0.000	0.000	0.000	0.000
218	B	259	LYS	1	0.855	0.907	34.275	0.012	0.012	0.000	0.000	0.000	0.000
219	B	260	THR	0	-0.052	-0.015	31.280	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	261	GLN	0	-0.006	0.001	33.835	0.004	0.004	0.000	0.000	0.000	0.000
221	B	262	PHE	0	-0.001	-0.012	29.471	0.003	0.003	0.000	0.000	0.000	0.000
222	B	263	GLU	-1	-0.839	-0.907	34.027	0.050	0.050	0.000	0.000	0.000	0.000
223	B	264	VAL	0	-0.003	0.000	32.955	0.008	0.008	0.000	0.000	0.000	0.000
224	B	265	THR	0	0.000	0.006	35.244	-0.007	-0.007	0.000	0.000	0.000	0.000
225	B	266	TYR	0	-0.014	-0.016	32.919	0.009	0.009	0.000	0.000	0.000	0.000
226	B	267	THR	0	-0.037	-0.045	37.522	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	268	ARG	1	0.742	0.859	38.997	-0.065	-0.065	0.000	0.000	0.000	0.000
228	B	269	ASN	0	0.006	0.012	41.557	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	270	GLN	0	0.018	-0.007	43.559	0.000	0.000	0.000	0.000	0.000	0.000
230	B	271	ASP	-1	-0.720	-0.790	45.407	0.091	0.091	0.000	0.000	0.000	0.000
231	B	272	ILE	0	-0.027	-0.020	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	273	LEU	0	0.007	0.021	48.619	0.000	0.000	0.000	0.000	0.000	0.000
233	B	274	LYS	1	0.833	0.923	52.559	-0.058	-0.058	0.000	0.000	0.000	0.000
234	B	275	ASN	0	0.034	0.001	54.791	0.000	0.000	0.000	0.000	0.000	0.000
235	B	276	ARG	1	0.923	0.966	58.574	-0.050	-0.050	0.000	0.000	0.000	0.000
236	B	277	PRO	0	-0.033	-0.002	62.105	0.001	0.001	0.000	0.000	0.000	0.000
237	B	278	GLY	0	0.003	-0.008	64.276	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	279	ILE	0	0.002	-0.011	65.746	0.002	0.002	0.000	0.000	0.000	0.000
239	B	280	HIS	0	-0.002	0.004	67.277	0.002	0.002	0.000	0.000	0.000	0.000
240	B	281	TYR	0	0.002	-0.002	57.854	0.000	0.000	0.000	0.000	0.000	0.000
241	B	282	ALA	0	-0.023	-0.019	62.339	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	283	PRO	0	0.015	0.025	58.114	0.001	0.001	0.000	0.000	0.000	0.000
243	B	284	PRO	0	-0.001	-0.002	54.499	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	285	ILE	0	-0.013	0.003	55.204	0.000	0.000	0.000	0.000	0.000	0.000
245	B	286	LEU	0	0.010	0.006	47.438	0.000	0.000	0.000	0.000	0.000	0.000
246	B	287	GLU	-1	-0.821	-0.912	51.584	0.059	0.059	0.000	0.000	0.000	0.000
247	B	288	LYS	1	0.920	0.941	42.322	-0.103	-0.103	0.000	0.000	0.000	0.000
248	B	289	ASN	0	-0.044	-0.048	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	290	LYS	1	0.847	0.923	46.352	-0.060	-0.060	0.000	0.000	0.000	0.000
250	B	291	ASP	-1	-0.763	-0.872	48.746	0.056	0.056	0.000	0.000	0.000	0.000
251	B	292	GLY	0	0.003	-0.020	45.767	0.005	0.005	0.000	0.000	0.000	0.000
252	B	293	GLN	0	-0.016	0.015	45.006	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	294	ARG	1	0.827	0.893	41.775	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	295	LEU	0	0.016	0.016	40.344	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	296	ILE	0	-0.011	-0.003	39.722	0.006	0.006	0.000	0.000	0.000	0.000
256	B	297	VAL	0	0.029	0.011	37.847	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	298	THR	0	-0.012	0.014	37.666	0.005	0.005	0.000	0.000	0.000	0.000
258	B	299	TYR	0	0.047	-0.007	34.498	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	300	GLU	-1	-0.854	-0.917	35.773	0.006	0.006	0.000	0.000	0.000	0.000
260	B	301	VAL	0	-0.006	0.005	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	302	ASP	-1	-0.814	-0.882	33.417	-0.027	-0.027	0.000	0.000	0.000	0.000
262	B	303	TRP	0	0.031	-0.030	26.059	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	304	LYS	1	0.814	0.901	29.979	0.046	0.046	0.000	0.000	0.000	0.000
264	B	305	ASN	0	-0.041	-0.033	32.252	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	306	LYS	1	0.817	0.914	25.950	0.076	0.076	0.000	0.000	0.000	0.000
266	B	307	THR	0	-0.014	-0.002	31.195	0.004	0.004	0.000	0.000	0.000	0.000
267	B	308	VAL	0	0.010	-0.014	31.642	0.001	0.001	0.000	0.000	0.000	0.000
268	B	309	LYS	1	0.882	0.942	34.657	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	310	VAL	0	0.015	0.009	37.843	0.003	0.003	0.000	0.000	0.000	0.000
270	B	311	VAL	0	-0.091	-0.053	39.489	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	312	ASP	-1	-0.880	-0.938	41.492	0.033	0.033	0.000	0.000	0.000	0.000
272	B	313	LYS	1	0.870	0.934	41.767	-0.035	-0.035	0.000	0.000	0.000	0.000
273	B	314	TYR	0	-0.028	-0.013	43.606	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	315	SER	0	0.009	-0.021	44.154	0.004	0.004	0.000	0.000	0.000	0.000
275	B	316	ASP	-1	-0.760	-0.832	46.028	0.049	0.049	0.000	0.000	0.000	0.000
276	B	317	ASP	-1	-0.808	-0.919	47.099	0.057	0.057	0.000	0.000	0.000	0.000
277	B	318	ASN	0	-0.036	-0.008	49.504	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	319	LYS	1	0.822	0.907	46.843	-0.056	-0.056	0.000	0.000	0.000	0.000
279	B	320	PRO	0	-0.026	-0.003	44.710	0.003	0.003	0.000	0.000	0.000	0.000
280	B	321	TYR	0	0.013	0.002	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	322	LYS	1	0.867	0.926	41.870	-0.077	-0.077	0.000	0.000	0.000	0.000
282	B	323	GLU	-1	-0.813	-0.867	36.903	0.120	0.120	0.000	0.000	0.000	0.000

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