FMO DATABASE

FMODB ID: GY741

Calculation Name: 3WTS-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WTS

Chain ID: B

ChEMBL ID:

UniProt ID: P14921

Base Structure: X-ray

Registration Date: 2025-07-08

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1188988.811672
FMO2-HF: Nuclear repulsion	1134947.007043
FMO2-HF: Total energy	-54041.804629
FMO2-MP2: Total energy	-54197.169297

3D Structure Molmil

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:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-4.165	-0.809	0.019	-1.441	-1.934	0.002

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.019

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	3	ARG	1	0.812	0.990	4.379	-1.429	-1.027	0.000	-0.144	-0.258	0.000
4	B	4	VAL	0	-0.019	-0.120	3.130	-1.950	0.385	0.014	-1.098	-1.251	0.003
5	B	4	VAL	0	-0.036	0.117	5.119	0.117	0.117	0.000	0.000	0.000	0.000
6	B	5	VAL	0	0.078	-0.094	3.758	-1.632	-1.090	0.008	-0.188	-0.362	-0.001
7	B	5	VAL	0	-0.097	0.108	6.212	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	6	PRO	0	0.064	-0.093	5.197	0.312	0.312	0.000	0.000	0.000	0.000
9	B	7	ASP	0	0.079	0.052	8.133	0.130	0.130	0.000	0.000	0.000	0.000
10	B	7	ASP	-1	-0.945	-0.856	10.017	-0.739	-0.739	0.000	0.000	0.000	0.000
11	B	8	GLN	0	0.067	-0.145	10.391	0.001	0.001	0.000	0.000	0.000	0.000
12	B	8	GLN	0	-0.056	0.119	8.870	0.065	0.065	0.000	0.000	0.000	0.000
13	B	9	ARG	0	0.097	-0.095	11.004	0.030	0.030	0.000	0.000	0.000	0.000
14	B	9	ARG	1	0.680	0.960	15.091	0.198	0.198	0.000	0.000	0.000	0.000
15	B	10	SER	0	0.050	-0.075	14.265	0.033	0.033	0.000	0.000	0.000	0.000
16	B	10	SER	0	-0.043	0.059	14.620	0.007	0.007	0.000	0.000	0.000	0.000
17	B	11	LYS	0	0.073	-0.104	12.124	0.065	0.065	0.000	0.000	0.000	0.000
18	B	11	LYS	1	0.769	1.029	9.672	0.720	0.720	0.000	0.000	0.000	0.000
19	B	12	PHE	0	0.066	-0.117	13.598	0.008	0.008	0.000	0.000	0.000	0.000
20	B	12	PHE	0	-0.045	0.101	15.146	0.004	0.004	0.000	0.000	0.000	0.000
21	B	13	GLU	0	-0.020	-0.127	16.017	0.028	0.028	0.000	0.000	0.000	0.000
22	B	13	GLU	-1	-0.929	-0.800	18.720	-0.205	-0.205	0.000	0.000	0.000	0.000
23	B	14	ASN	0	0.032	-0.113	17.472	0.035	0.035	0.000	0.000	0.000	0.000
24	B	14	ASN	0	-0.084	0.078	16.656	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	15	GLU	0	0.209	-0.073	15.875	0.040	0.040	0.000	0.000	0.000	0.000
26	B	15	GLU	-1	-0.939	-0.791	13.417	-0.556	-0.556	0.000	0.000	0.000	0.000
27	B	16	GLU	0	0.103	-0.103	17.298	0.005	0.005	0.000	0.000	0.000	0.000
28	B	16	GLU	-1	-0.907	-0.810	20.612	-0.177	-0.177	0.000	0.000	0.000	0.000
29	B	17	PHE	0	0.039	-0.101	17.275	0.033	0.033	0.000	0.000	0.000	0.000
30	B	17	PHE	0	-0.059	0.089	15.484	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	18	PHE	0	0.070	-0.121	17.430	0.027	0.027	0.000	0.000	0.000	0.000
32	B	18	PHE	0	-0.051	0.123	12.617	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	19	ARG	0	0.137	-0.089	18.444	0.024	0.024	0.000	0.000	0.000	0.000
34	B	19	ARG	1	0.837	1.056	20.275	0.211	0.211	0.000	0.000	0.000	0.000
35	B	20	LYS	0	0.035	-0.098	21.598	0.022	0.022	0.000	0.000	0.000	0.000
36	B	20	LYS	1	0.733	1.014	22.438	0.153	0.153	0.000	0.000	0.000	0.000
37	B	21	LEU	0	0.006	-0.119	21.418	0.023	0.023	0.000	0.000	0.000	0.000
38	B	21	LEU	0	-0.076	0.098	19.357	0.001	0.001	0.000	0.000	0.000	0.000
39	B	22	SER	0	0.080	-0.078	22.537	0.005	0.005	0.000	0.000	0.000	0.000
40	B	22	SER	0	-0.043	0.077	21.749	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	23	ARG	0	0.103	-0.027	23.680	0.010	0.010	0.000	0.000	0.000	0.000
42	B	23	ARG	1	0.851	1.015	27.315	0.094	0.094	0.000	0.000	0.000	0.000
43	B	24	GLU	0	0.127	-0.069	26.926	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	24	GLU	-1	-0.980	-0.847	29.196	-0.061	-0.061	0.000	0.000	0.000	0.000
45	B	25	CYS	0	0.062	-0.138	27.342	0.007	0.007	0.000	0.000	0.000	0.000
46	B	25	CYS	0	-0.122	0.077	26.469	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	26	GLU	0	0.155	-0.074	28.725	0.004	0.004	0.000	0.000	0.000	0.000
48	B	26	GLU	-1	-0.943	-0.828	30.965	-0.058	-0.058	0.000	0.000	0.000	0.000
49	B	27	ILE	0	-0.036	-0.137	28.403	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	27	ILE	0	-0.105	0.122	26.659	0.000	0.000	0.000	0.000	0.000	0.000
51	B	28	LYS	0	0.142	-0.108	28.706	0.006	0.006	0.000	0.000	0.000	0.000
52	B	28	LYS	1	0.756	1.024	30.584	0.046	0.046	0.000	0.000	0.000	0.000
53	B	29	TYR	0	0.136	-0.069	28.699	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	29	TYR	0	-0.081	0.122	29.024	0.001	0.001	0.000	0.000	0.000	0.000
55	B	30	THR	0	-0.063	-0.148	27.548	0.002	0.002	0.000	0.000	0.000	0.000
56	B	30	THR	0	-0.007	0.131	26.218	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	31	GLY	0	0.065	-0.069	28.910	0.002	0.002	0.000	0.000	0.000	0.000
58	B	32	PHE	0	0.073	0.051	29.993	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	32	PHE	0	-0.076	0.069	30.424	0.001	0.001	0.000	0.000	0.000	0.000
60	B	33	ARG	0	0.195	-0.074	32.261	0.002	0.002	0.000	0.000	0.000	0.000
61	B	33	ARG	1	0.852	1.053	30.463	0.036	0.036	0.000	0.000	0.000	0.000
62	B	34	ASP	0	-0.025	-0.117	34.133	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	34	ASP	-1	-0.892	-0.840	34.008	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	35	ARG	0	-0.010	-0.122	36.409	0.001	0.001	0.000	0.000	0.000	0.000
65	B	35	ARG	1	0.794	1.021	35.797	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	36	PRO	0	0.020	-0.096	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	37	HIS	0	0.208	0.025	39.311	0.001	0.001	0.000	0.000	0.000	0.000
68	B	37	HIS	0	-0.122	0.090	38.188	0.000	0.000	0.000	0.000	0.000	0.000
69	B	38	GLU	0	0.045	-0.121	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	38	GLU	-1	-0.970	-0.856	42.195	0.007	0.007	0.000	0.000	0.000	0.000
71	B	39	GLU	0	0.159	-0.078	39.287	0.001	0.001	0.000	0.000	0.000	0.000
72	B	39	GLU	-1	-0.851	-0.746	37.507	0.010	0.010	0.000	0.000	0.000	0.000
73	B	40	ARG	0	0.015	-0.123	35.599	0.004	0.004	0.000	0.000	0.000	0.000
74	B	40	ARG	1	0.740	1.007	32.605	0.015	0.015	0.000	0.000	0.000	0.000
75	B	41	GLN	0	0.077	-0.073	35.346	0.000	0.000	0.000	0.000	0.000	0.000
76	B	41	GLN	0	-0.034	0.097	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	42	THR	0	0.033	-0.072	36.635	0.000	0.000	0.000	0.000	0.000	0.000
78	B	42	THR	0	-0.052	0.076	38.745	0.001	0.001	0.000	0.000	0.000	0.000
79	B	43	ARG	0	0.074	-0.100	34.212	0.003	0.003	0.000	0.000	0.000	0.000
80	B	43	ARG	1	0.777	0.997	33.132	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	44	PHE	0	0.086	-0.073	31.806	0.005	0.005	0.000	0.000	0.000	0.000
82	B	44	PHE	0	-0.039	0.093	30.023	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	45	GLN	0	0.154	-0.042	32.070	0.001	0.001	0.000	0.000	0.000	0.000
84	B	45	GLN	0	-0.085	0.078	36.187	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	46	ASN	0	0.032	-0.066	33.606	0.002	0.002	0.000	0.000	0.000	0.000
86	B	46	ASN	0	-0.109	0.049	34.965	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	47	ALA	0	0.146	-0.076	30.060	0.005	0.005	0.000	0.000	0.000	0.000
88	B	47	ALA	0	-0.071	0.097	28.986	0.000	0.000	0.000	0.000	0.000	0.000
89	B	48	CYS	0	0.199	-0.094	29.199	0.007	0.007	0.000	0.000	0.000	0.000
90	B	48	CYS	0	-0.163	0.099	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	49	ARG	0	0.055	-0.089	30.166	0.002	0.002	0.000	0.000	0.000	0.000
92	B	49	ARG	1	0.798	1.037	33.874	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	50	ASP	0	0.038	-0.143	29.447	0.003	0.003	0.000	0.000	0.000	0.000
94	B	50	ASP	-1	-0.970	-0.817	28.757	0.052	0.052	0.000	0.000	0.000	0.000
95	B	51	GLY	0	-0.019	-0.091	26.663	0.010	0.010	0.000	0.000	0.000	0.000
96	B	52	ARG	0	0.054	0.012	24.609	0.004	0.004	0.000	0.000	0.000	0.000
97	B	52	ARG	1	0.786	0.990	24.366	-0.050	-0.050	0.000	0.000	0.000	0.000
98	B	53	SER	0	0.016	-0.062	24.491	0.000	0.000	0.000	0.000	0.000	0.000
99	B	53	SER	0	-0.004	0.043	26.600	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	54	GLU	0	0.031	-0.099	24.026	0.001	0.001	0.000	0.000	0.000	0.000
101	B	54	GLU	-1	-1.029	-0.879	24.083	0.003	0.003	0.000	0.000	0.000	0.000
102	B	55	ILE	0	0.110	-0.093	24.385	0.003	0.003	0.000	0.000	0.000	0.000
103	B	55	ILE	0	-0.087	0.127	25.341	0.001	0.001	0.000	0.000	0.000	0.000
104	B	56	ALA	0	0.178	-0.091	24.015	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	56	ALA	0	-0.081	0.093	25.259	0.001	0.001	0.000	0.000	0.000	0.000
106	B	57	PHE	0	0.049	-0.085	24.461	0.012	0.012	0.000	0.000	0.000	0.000
107	B	57	PHE	0	-0.096	0.091	21.490	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	58	VAL	0	0.123	-0.092	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	58	VAL	0	-0.094	0.098	30.185	0.001	0.001	0.000	0.000	0.000	0.000
110	B	59	ALA	0	0.126	-0.055	29.069	0.000	0.000	0.000	0.000	0.000	0.000
111	B	59	ALA	0	-0.113	0.079	28.114	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	60	THR	0	-0.013	-0.099	24.716	0.004	0.004	0.000	0.000	0.000	0.000
113	B	60	THR	0	-0.090	0.058	23.112	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	61	GLY	0	0.006	-0.091	25.003	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	62	THR	0	0.017	0.000	21.507	0.006	0.006	0.000	0.000	0.000	0.000
116	B	62	THR	0	-0.012	0.089	19.573	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	63	ASN	0	0.098	-0.077	21.884	0.005	0.005	0.000	0.000	0.000	0.000
118	B	63	ASN	0	-0.128	0.048	21.857	0.013	0.013	0.000	0.000	0.000	0.000
119	B	64	LEU	0	0.040	-0.129	19.503	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	64	LEU	0	-0.024	0.128	17.915	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	65	SER	0	0.053	-0.058	19.137	0.005	0.005	0.000	0.000	0.000	0.000
122	B	65	SER	0	-0.050	0.082	18.977	0.010	0.010	0.000	0.000	0.000	0.000
123	B	66	LEU	0	-0.013	-0.135	19.279	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	66	LEU	0	-0.066	0.105	20.773	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	67	GLN	0	0.208	-0.071	20.456	0.004	0.004	0.000	0.000	0.000	0.000
126	B	67	GLN	0	-0.123	0.094	19.279	0.020	0.020	0.000	0.000	0.000	0.000
127	B	68	PHE	0	-0.019	-0.086	21.295	0.001	0.001	0.000	0.000	0.000	0.000
128	B	68	PHE	0	-0.129	0.061	24.580	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	69	PHE	0	0.052	-0.118	22.012	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	69	PHE	0	-0.049	0.103	21.762	0.004	0.004	0.000	0.000	0.000	0.000
131	B	70	PRO	0	0.038	-0.080	20.796	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	71	ALA	0	-0.079	-0.038	16.737	0.027	0.027	0.000	0.000	0.000	0.000
133	B	71	ALA	0	0.072	0.043	15.769	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	81	PRO	0	0.033	-0.007	29.326	0.001	0.001	0.000	0.000	0.000	0.000
135	B	82	SER	0	-0.026	0.045	28.103	0.006	0.006	0.000	0.000	0.000	0.000
136	B	82	SER	0	-0.058	0.045	26.417	0.001	0.001	0.000	0.000	0.000	0.000
137	B	83	ARG	0	0.060	-0.096	29.410	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	83	ARG	1	0.884	1.045	31.750	-0.042	-0.042	0.000	0.000	0.000	0.000
139	B	84	GLU	0	0.119	-0.067	29.425	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	84	GLU	-1	-0.882	-0.802	26.487	0.024	0.024	0.000	0.000	0.000	0.000
141	B	85	TYR	0	0.022	-0.119	26.075	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	85	TYR	0	-0.054	0.079	22.774	0.005	0.005	0.000	0.000	0.000	0.000
143	B	86	VAL	0	0.077	-0.081	27.164	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	86	VAL	0	-0.096	0.092	28.981	0.001	0.001	0.000	0.000	0.000	0.000
145	B	87	ASP	0	0.128	-0.101	29.977	0.006	0.006	0.000	0.000	0.000	0.000
146	B	87	ASP	-1	-0.932	-0.823	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	88	LEU	0	-0.024	-0.134	33.141	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	88	LEU	0	-0.072	0.081	34.675	0.001	0.001	0.000	0.000	0.000	0.000
149	B	89	GLU	0	0.112	-0.098	36.508	0.000	0.000	0.000	0.000	0.000	0.000
150	B	89	GLU	-1	-1.031	-0.855	38.065	0.011	0.011	0.000	0.000	0.000	0.000
151	B	90	ARG	0	0.065	-0.084	36.459	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	90	ARG	1	0.825	1.051	31.873	0.021	0.021	0.000	0.000	0.000	0.000
153	B	91	GLU	0	0.103	-0.146	37.893	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	91	GLU	-1	-0.875	-0.780	38.511	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	92	ALA	0	0.085	-0.066	39.664	0.001	0.001	0.000	0.000	0.000	0.000
156	B	92	ALA	0	-0.094	0.112	43.853	0.000	0.000	0.000	0.000	0.000	0.000
157	B	93	GLY	0	-0.048	-0.119	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	94	LYS	0	0.169	0.071	37.372	0.001	0.001	0.000	0.000	0.000	0.000
159	B	94	LYS	1	0.741	0.978	36.346	0.024	0.024	0.000	0.000	0.000	0.000
160	B	95	VAL	0	0.023	-0.146	34.133	0.002	0.002	0.000	0.000	0.000	0.000
161	B	95	VAL	0	-0.067	0.106	32.320	0.001	0.001	0.000	0.000	0.000	0.000
162	B	96	TYR	0	0.092	-0.044	31.540	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	96	TYR	0	-0.167	0.017	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	97	LEU	0	0.102	-0.084	28.113	0.007	0.007	0.000	0.000	0.000	0.000
165	B	97	LEU	0	-0.116	0.079	27.245	0.000	0.000	0.000	0.000	0.000	0.000
166	B	98	LYS	0	0.186	-0.092	24.817	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	98	LYS	1	0.720	1.012	23.517	0.002	0.002	0.000	0.000	0.000	0.000
168	B	99	ALA	0	0.092	-0.124	21.626	0.017	0.017	0.000	0.000	0.000	0.000
169	B	99	ALA	0	-0.063	0.109	20.785	0.000	0.000	0.000	0.000	0.000	0.000
170	B	100	PRO	0	-0.026	-0.060	16.764	-0.028	-0.028	0.000	0.000	0.000	0.000
171	B	101	MET	0	0.040	0.003	14.630	0.045	0.045	0.000	0.000	0.000	0.000
172	B	101	MET	0	-0.046	0.070	14.854	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	102	ILE	0	0.068	-0.091	10.181	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	102	ILE	0	-0.094	0.117	8.116	0.012	0.012	0.000	0.000	0.000	0.000
175	B	103	LEU	0	0.100	-0.109	11.392	-0.013	-0.013	0.000	0.000	0.000	0.000
176	B	103	LEU	0	-0.097	0.115	13.328	0.008	0.008	0.000	0.000	0.000	0.000
177	B	104	ASN	0	0.010	-0.083	9.378	-0.067	-0.067	0.000	0.000	0.000	0.000
178	B	104	ASN	0	-0.116	0.056	10.417	0.020	0.020	0.000	0.000	0.000	0.000
179	B	105	GLY	0	0.093	-0.088	6.576	-0.161	-0.161	0.000	0.000	0.000	0.000
180	B	106	VAL	0	0.096	-0.015	7.318	-0.091	-0.091	0.000	0.000	0.000	0.000
181	B	106	VAL	0	-0.080	0.097	10.206	0.006	0.006	0.000	0.000	0.000	0.000
182	B	107	CYS	0	0.165	-0.075	10.579	0.056	0.056	0.000	0.000	0.000	0.000
183	B	107	CYS	0	-0.159	0.090	10.216	0.042	0.042	0.000	0.000	0.000	0.000
184	B	108	VAL	0	-0.015	-0.097	12.550	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	108	VAL	0	-0.100	0.078	14.472	0.000	0.000	0.000	0.000	0.000	0.000
186	B	109	ILE	0	0.079	-0.126	16.166	0.026	0.026	0.000	0.000	0.000	0.000
187	B	109	ILE	0	-0.069	0.107	18.160	0.004	0.004	0.000	0.000	0.000	0.000
188	B	110	TRP	0	0.172	-0.038	19.426	-0.014	-0.014	0.000	0.000	0.000	0.000
189	B	110	TRP	0	-0.134	0.077	20.503	0.005	0.005	0.000	0.000	0.000	0.000
190	B	111	LYS	0	0.054	-0.130	21.745	0.018	0.018	0.000	0.000	0.000	0.000
191	B	111	LYS	1	0.695	0.979	24.416	0.057	0.057	0.000	0.000	0.000	0.000
192	B	112	GLY	0	0.071	-0.070	25.394	-0.010	-0.010	0.000	0.000	0.000	0.000
193	B	113	TRP	0	0.077	0.033	28.565	0.007	0.007	0.000	0.000	0.000	0.000
194	B	113	TRP	0	-0.089	0.071	32.225	0.002	0.002	0.000	0.000	0.000	0.000
195	B	114	ILE	0	0.032	-0.112	31.760	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	114	ILE	0	-0.079	0.089	29.790	0.001	0.001	0.000	0.000	0.000	0.000
197	B	115	ASP	0	0.205	-0.064	33.620	0.004	0.004	0.000	0.000	0.000	0.000
198	B	115	ASP	-1	-0.933	-0.807	37.719	-0.017	-0.017	0.000	0.000	0.000	0.000
199	B	116	LEU	0	0.017	-0.140	37.064	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	116	LEU	0	-0.071	0.111	36.245	0.001	0.001	0.000	0.000	0.000	0.000
201	B	117	HIS	0	0.050	-0.072	38.030	0.003	0.003	0.000	0.000	0.000	0.000
202	B	117	HIS	1	0.759	0.998	41.800	0.006	0.006	0.000	0.000	0.000	0.000
203	B	118	ARG	0	0.071	-0.150	38.987	0.002	0.002	0.000	0.000	0.000	0.000
204	B	118	ARG	1	0.784	1.001	37.969	0.029	0.029	0.000	0.000	0.000	0.000
205	B	119	LEU	0	0.002	-0.072	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	119	LEU	0	-0.138	0.075	34.448	0.000	0.000	0.000	0.000	0.000	0.000
207	B	120	ASP	0	0.065	-0.104	32.987	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	120	ASP	-1	-0.846	-0.809	33.812	-0.034	-0.034	0.000	0.000	0.000	0.000
209	B	121	GLY	0	0.066	-0.074	32.844	0.005	0.005	0.000	0.000	0.000	0.000
210	B	122	MET	0	0.035	-0.003	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	122	MET	0	-0.091	0.105	31.167	0.000	0.000	0.000	0.000	0.000	0.000
212	B	123	GLY	0	0.083	-0.099	27.074	0.008	0.008	0.000	0.000	0.000	0.000
213	B	124	CYS	0	-0.025	-0.055	24.352	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	124	CYS	0	-0.079	0.107	24.756	0.002	0.002	0.000	0.000	0.000	0.000
215	B	125	LEU	0	0.066	-0.077	20.037	0.017	0.017	0.000	0.000	0.000	0.000
216	B	125	LEU	0	-0.067	0.077	17.747	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	126	GLU	0	0.083	-0.100	20.330	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	126	GLU	-1	-0.874	-0.763	21.469	-0.067	-0.067	0.000	0.000	0.000	0.000
219	B	127	PHE	0	0.179	-0.064	17.100	0.007	0.007	0.000	0.000	0.000	0.000
220	B	127	PHE	0	-0.125	0.079	13.544	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	128	ASP	0	0.101	-0.096	16.147	0.022	0.022	0.000	0.000	0.000	0.000
222	B	128	ASP	-1	-0.969	-0.831	15.525	-0.040	-0.040	0.000	0.000	0.000	0.000
223	B	129	GLU	0	0.140	-0.093	15.607	-0.014	-0.014	0.000	0.000	0.000	0.000
224	B	129	GLU	-1	-0.910	-0.784	18.126	-0.153	-0.153	0.000	0.000	0.000	0.000
225	B	130	GLU	0	0.084	-0.106	16.252	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	130	GLU	-1	-1.029	-0.865	18.265	0.019	0.019	0.000	0.000	0.000	0.000
227	B	131	ARG	0	0.049	-0.131	14.333	0.024	0.024	0.000	0.000	0.000	0.000
228	B	131	ARG	1	0.836	1.041	11.306	-0.217	-0.217	0.000	0.000	0.000	0.000
229	B	132	ALA	0	0.137	-0.084	11.453	0.047	0.047	0.000	0.000	0.000	0.000
230	B	132	ALA	0	-0.063	0.103	12.486	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	133	GLN	0	0.119	-0.075	11.093	-0.029	-0.029	0.000	0.000	0.000	0.000
232	B	133	GLN	0	-0.154	0.077	14.904	0.020	0.020	0.000	0.000	0.000	0.000
233	B	134	GLN	0	0.080	-0.097	12.095	0.000	0.000	0.000	0.000	0.000	0.000
234	B	134	GLN	0	-0.102	0.066	13.253	0.040	0.040	0.000	0.000	0.000	0.000
235	B	135	GLU	0	0.075	-0.078	8.980	0.127	0.127	0.000	0.000	0.000	0.000
236	B	135	GLU	-1	-0.881	-0.784	6.903	0.691	0.691	0.000	0.000	0.000	0.000
237	B	136	ASP	0	0.084	-0.102	7.721	0.140	0.140	0.000	0.000	0.000	0.000
238	B	136	ASP	-1	-0.975	-0.854	9.138	-0.483	-0.483	0.000	0.000	0.000	0.000
239	B	137	ALA	0	0.084	-0.103	8.763	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	137	ALA	0	-0.101	0.094	12.169	0.001	0.001	0.000	0.000	0.000	0.000
241	B	138	LEU	0	0.060	-0.093	8.995	-0.039	-0.039	0.000	0.000	0.000	0.000
242	B	138	LEU	0	-0.141	0.063	6.587	0.048	0.048	0.000	0.000	0.000	0.000
243	B	139	ALA	0	0.069	-0.120	5.146	0.377	0.426	-0.002	-0.002	-0.045	0.000
244	B	139	ALA	0	-0.105	0.097	4.461	-0.122	-0.094	-0.001	-0.009	-0.018	0.000
245	B	140	GLN	0	-0.152	-0.142	5.996	-0.174	-0.174	0.000	0.000	0.000	0.000
246	B	140	GLN	0	0.026	0.019	9.230	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)