FMO DATABASE

FMODB ID: J2V89

Calculation Name: 3CW2-K-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3CW2

Chain ID: K

ChEMBL ID:

UniProt ID: Q97Z79

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	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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-986621.842494
FMO2-HF: Nuclear repulsion	933572.459162
FMO2-HF: Total energy	-53049.383332
FMO2-MP2: Total energy	-53198.570625

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(K:2:SER)

Summations of interaction energy for fragment #1(K:2:SER)

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.
0.908	2.818	-0.02	-1.014	-0.875	0

Interaction energy analysis for fragmet #1(K:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.106 / q_NPA : 0.044

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].
4	K	3	SER	0	-0.017	0.062	3.959	0.446	0.787	0.001	-0.163	-0.178
5	K	4	GLU	0	0.179	-0.032	3.816	1.660	3.229	-0.021	-0.851	-0.697
6	K	4	GLU	-1	-1.038	-0.898	7.177	2.366	2.366	0.000	0.000	0.000
7	K	5	LYS	0	0.101	-0.072	7.139	0.017	0.017	0.000	0.000	0.000
8	K	5	LYS	1	0.865	1.056	11.477	-0.337	-0.337	0.000	0.000	0.000
9	K	6	GLU	0	0.002	-0.161	8.767	0.124	0.124	0.000	0.000	0.000
10	K	6	GLU	-1	-0.950	-0.805	6.511	-1.530	-1.530	0.000	0.000	0.000
11	K	7	TYR	0	0.046	-0.097	6.554	-0.584	-0.584	0.000	0.000	0.000
12	K	7	TYR	0	-0.071	0.090	6.137	0.096	0.096	0.000	0.000	0.000
13	K	8	VAL	0	0.089	-0.119	7.287	0.037	0.037	0.000	0.000	0.000
14	K	8	VAL	0	-0.050	0.109	11.538	0.008	0.008	0.000	0.000	0.000
15	K	9	GLU	0	0.061	-0.098	9.873	0.138	0.138	0.000	0.000	0.000
16	K	9	GLU	-1	-0.940	-0.820	7.574	-1.744	-1.744	0.000	0.000	0.000
17	K	10	MET	0	0.120	-0.113	7.305	-0.150	-0.150	0.000	0.000	0.000
18	K	10	MET	0	-0.123	0.113	5.475	-0.136	-0.136	0.000	0.000	0.000
19	K	11	LEU	0	0.050	-0.138	8.700	0.065	0.065	0.000	0.000	0.000
20	K	11	LEU	0	-0.099	0.124	11.101	0.018	0.018	0.000	0.000	0.000
21	K	12	ASP	0	0.115	-0.153	11.512	0.054	0.054	0.000	0.000	0.000
22	K	12	ASP	-1	-0.955	-0.792	13.086	-0.212	-0.212	0.000	0.000	0.000
23	K	13	ARG	0	0.097	-0.097	11.731	0.013	0.013	0.000	0.000	0.000
24	K	13	ARG	1	0.862	1.075	9.968	0.427	0.427	0.000	0.000	0.000
25	K	14	LEU	0	0.032	-0.144	13.022	-0.014	-0.014	0.000	0.000	0.000
26	K	14	LEU	0	-0.100	0.116	13.261	0.008	0.008	0.000	0.000	0.000
27	K	15	TYR	0	0.005	-0.127	14.664	0.011	0.011	0.000	0.000	0.000
28	K	15	TYR	0	-0.041	0.112	15.707	0.016	0.016	0.000	0.000	0.000
29	K	16	SER	0	0.080	-0.100	16.391	0.022	0.022	0.000	0.000	0.000
30	K	16	SER	0	-0.051	0.087	15.292	-0.021	-0.021	0.000	0.000	0.000
31	K	17	LYS	0	0.118	-0.092	16.810	-0.007	-0.007	0.000	0.000	0.000
32	K	17	LYS	1	0.846	1.092	16.296	0.231	0.231	0.000	0.000	0.000
33	K	18	LEU	0	0.041	-0.144	18.235	0.020	0.020	0.000	0.000	0.000
34	K	18	LEU	0	-0.086	0.110	19.179	0.002	0.002	0.000	0.000	0.000
35	K	19	PRO	0	-0.037	-0.111	20.327	0.017	0.017	0.000	0.000	0.000
36	K	20	GLU	0	0.093	-0.008	21.528	0.002	0.002	0.000	0.000	0.000
37	K	20	GLU	-1	-1.011	-0.848	20.827	-0.178	-0.178	0.000	0.000	0.000
38	K	21	LYS	0	-0.045	-0.166	22.760	0.000	0.000	0.000	0.000	0.000
39	K	21	LYS	1	0.811	1.078	17.840	-0.012	-0.012	0.000	0.000	0.000
40	K	22	GLY	0	0.023	-0.083	24.104	0.015	0.015	0.000	0.000	0.000
41	K	23	ARG	0	0.033	0.000	26.175	0.013	0.013	0.000	0.000	0.000
42	K	23	ARG	1	0.883	1.075	29.822	0.016	0.016	0.000	0.000	0.000
43	K	24	LYS	0	0.088	-0.090	28.831	-0.007	-0.007	0.000	0.000	0.000
44	K	24	LYS	1	0.865	1.054	27.425	0.049	0.049	0.000	0.000	0.000
45	K	25	GLU	0	0.129	-0.121	29.132	-0.005	-0.005	0.000	0.000	0.000
46	K	25	GLU	-1	-0.952	-0.804	27.176	0.042	0.042	0.000	0.000	0.000
47	K	26	GLY	0	0.009	-0.092	30.825	0.006	0.006	0.000	0.000	0.000
48	K	27	THR	0	-0.008	0.000	34.093	-0.004	-0.004	0.000	0.000	0.000
49	K	27	THR	0	0.012	0.099	37.727	0.001	0.001	0.000	0.000	0.000
50	K	28	GLN	0	0.061	-0.078	37.263	0.002	0.002	0.000	0.000	0.000
51	K	28	GLN	0	-0.146	0.038	33.834	0.000	0.000	0.000	0.000	0.000
52	K	29	SER	0	0.040	-0.072	38.427	0.003	0.003	0.000	0.000	0.000
53	K	29	SER	0	-0.058	0.064	40.857	-0.001	-0.001	0.000	0.000	0.000
54	K	30	LEU	0	0.171	-0.099	41.367	-0.001	-0.001	0.000	0.000	0.000
55	K	30	LEU	0	-0.119	0.130	44.856	0.000	0.000	0.000	0.000	0.000
56	K	31	PRO	0	0.006	-0.105	42.134	-0.001	-0.001	0.000	0.000	0.000
57	K	32	ASN	0	0.173	0.047	44.409	-0.002	-0.002	0.000	0.000	0.000
58	K	32	ASN	0	-0.119	0.093	47.374	-0.001	-0.001	0.000	0.000	0.000
59	K	33	MET	0	0.005	-0.131	47.816	0.000	0.000	0.000	0.000	0.000
60	K	33	MET	0	-0.065	0.117	47.591	-0.001	-0.001	0.000	0.000	0.000
61	K	34	ILE	0	0.107	-0.127	50.582	-0.002	-0.002	0.000	0.000	0.000
62	K	34	ILE	0	-0.075	0.121	51.025	0.000	0.000	0.000	0.000	0.000
63	K	35	ILE	0	0.041	-0.082	53.232	0.001	0.001	0.000	0.000	0.000
64	K	35	ILE	0	-0.078	0.073	55.292	0.000	0.000	0.000	0.000	0.000
65	K	36	LEU	0	0.136	-0.117	56.349	0.001	0.001	0.000	0.000	0.000
66	K	36	LEU	0	-0.136	0.124	57.620	0.000	0.000	0.000	0.000	0.000
67	K	37	ASN	0	0.088	-0.076	59.073	-0.001	-0.001	0.000	0.000	0.000
68	K	37	ASN	0	-0.123	0.066	60.715	0.000	0.000	0.000	0.000	0.000
69	K	38	ILE	0	0.066	-0.112	61.654	0.001	0.001	0.000	0.000	0.000
70	K	38	ILE	0	-0.053	0.126	62.400	0.000	0.000	0.000	0.000	0.000
71	K	39	GLY	0	0.027	-0.088	64.326	0.000	0.000	0.000	0.000	0.000
72	K	40	ASN	0	0.131	0.062	67.073	0.001	0.001	0.000	0.000	0.000
73	K	40	ASN	0	-0.113	0.044	67.742	0.000	0.000	0.000	0.000	0.000
74	K	41	THR	0	0.036	-0.065	63.833	0.001	0.001	0.000	0.000	0.000
75	K	41	THR	0	-0.064	0.029	61.882	0.000	0.000	0.000	0.000	0.000
76	K	42	THR	0	0.017	-0.098	60.688	0.000	0.000	0.000	0.000	0.000
77	K	42	THR	0	-0.019	0.105	59.042	0.000	0.000	0.000	0.000	0.000
78	K	43	ILE	0	0.057	-0.099	59.723	0.001	0.001	0.000	0.000	0.000
79	K	43	ILE	0	-0.076	0.125	60.236	0.000	0.000	0.000	0.000	0.000
80	K	44	ILE	0	0.047	-0.105	55.964	0.000	0.000	0.000	0.000	0.000
81	K	44	ILE	0	-0.038	0.120	53.431	0.000	0.000	0.000	0.000	0.000
82	K	45	ARG	0	0.083	-0.105	57.451	-0.001	-0.001	0.000	0.000	0.000
83	K	45	ARG	1	0.871	1.048	58.289	0.004	0.004	0.000	0.000	0.000
84	K	46	ASN	0	0.094	-0.067	54.147	-0.001	-0.001	0.000	0.000	0.000
85	K	46	ASN	0	-0.068	0.090	51.452	-0.001	-0.001	0.000	0.000	0.000
86	K	47	PHE	0	0.122	-0.098	52.640	0.001	0.001	0.000	0.000	0.000
87	K	47	PHE	0	-0.069	0.110	51.772	0.000	0.000	0.000	0.000	0.000
88	K	48	ALA	0	0.067	-0.113	52.542	0.001	0.001	0.000	0.000	0.000
89	K	48	ALA	0	-0.038	0.133	55.450	0.000	0.000	0.000	0.000	0.000
90	K	49	GLU	0	0.049	-0.162	51.209	-0.001	-0.001	0.000	0.000	0.000
91	K	49	GLU	-1	-0.996	-0.812	50.766	-0.013	-0.013	0.000	0.000	0.000
92	K	50	TYR	0	0.112	-0.107	47.566	-0.002	-0.002	0.000	0.000	0.000
93	K	50	TYR	0	-0.081	0.080	43.945	0.000	0.000	0.000	0.000	0.000
94	K	51	CYS	0	0.074	-0.107	47.063	0.001	0.001	0.000	0.000	0.000
95	K	51	CYS	0	-0.125	0.087	50.645	0.000	0.000	0.000	0.000	0.000
96	K	52	ASP	0	0.182	-0.115	47.486	0.001	0.001	0.000	0.000	0.000
97	K	52	ASP	-1	-0.957	-0.799	48.027	-0.015	-0.015	0.000	0.000	0.000
98	K	53	ARG	0	-0.007	-0.103	44.596	-0.003	-0.003	0.000	0.000	0.000
99	K	53	ARG	1	0.818	1.049	42.516	0.018	0.018	0.000	0.000	0.000
100	K	54	ILE	0	0.006	-0.146	42.400	0.001	0.001	0.000	0.000	0.000
101	K	54	ILE	0	-0.128	0.081	42.249	0.001	0.001	0.000	0.000	0.000
102	K	55	ARG	0	0.143	-0.076	42.030	-0.002	-0.002	0.000	0.000	0.000
103	K	55	ARG	1	0.799	1.025	41.657	0.021	0.021	0.000	0.000	0.000
104	K	56	ARG	0	0.123	0.015	44.258	-0.003	-0.003	0.000	0.000	0.000
105	K	56	ARG	1	0.792	0.950	46.959	0.015	0.015	0.000	0.000	0.000
106	K	57	GLU	0	0.279	0.000	47.804	0.000	0.000	0.000	0.000	0.000
107	K	57	GLU	-1	-1.025	-0.878	51.680	-0.006	-0.006	0.000	0.000	0.000
108	K	58	ASP	0	0.006	-0.132	48.553	0.001	0.001	0.000	0.000	0.000
109	K	58	ASP	-1	-0.891	-0.803	46.608	-0.004	-0.004	0.000	0.000	0.000
110	K	59	LYS	0	0.204	-0.079	49.461	0.002	0.002	0.000	0.000	0.000
111	K	59	LYS	1	0.849	1.063	53.613	0.003	0.003	0.000	0.000	0.000
112	K	60	ILE	0	0.048	-0.136	50.857	0.002	0.002	0.000	0.000	0.000
113	K	60	ILE	0	-0.118	0.106	49.929	0.000	0.000	0.000	0.000	0.000
114	K	61	CYS	0	0.120	-0.110	47.559	0.002	0.002	0.000	0.000	0.000
115	K	61	CYS	0	-0.138	0.098	45.363	0.001	0.001	0.000	0.000	0.000
116	K	62	MET	0	0.036	-0.090	48.530	0.003	0.003	0.000	0.000	0.000
117	K	62	MET	0	-0.073	0.129	48.507	0.000	0.000	0.000	0.000	0.000
118	K	63	LYS	0	0.223	-0.055	49.936	0.002	0.002	0.000	0.000	0.000
119	K	63	LYS	1	0.768	1.062	54.518	-0.009	-0.009	0.000	0.000	0.000
120	K	64	TYR	0	-0.012	-0.128	51.699	0.001	0.001	0.000	0.000	0.000
121	K	64	TYR	0	-0.122	0.066	49.664	-0.001	-0.001	0.000	0.000	0.000
122	K	65	LEU	0	0.030	-0.138	48.758	0.001	0.001	0.000	0.000	0.000
123	K	65	LEU	0	-0.074	0.117	45.879	0.000	0.000	0.000	0.000	0.000
124	K	66	LEU	0	-0.004	-0.116	50.234	0.003	0.003	0.000	0.000	0.000
125	K	66	LEU	0	-0.054	0.117	49.667	0.000	0.000	0.000	0.000	0.000
126	K	67	LYS	0	0.206	-0.052	52.235	-0.002	-0.002	0.000	0.000	0.000
127	K	67	LYS	1	0.804	1.036	54.428	-0.014	-0.014	0.000	0.000	0.000
128	K	68	GLU	0	0.014	-0.097	55.114	0.001	0.001	0.000	0.000	0.000
129	K	68	GLU	-1	-1.005	-0.852	54.505	0.020	0.020	0.000	0.000	0.000
130	K	69	LEU	0	0.187	-0.044	57.070	0.001	0.001	0.000	0.000	0.000
131	K	69	LEU	0	-0.180	-0.006	60.841	0.000	0.000	0.000	0.000	0.000
132	K	70	ALA	0	0.092	-0.103	60.243	0.000	0.000	0.000	0.000	0.000
133	K	70	ALA	0	-0.084	0.120	64.064	0.000	0.000	0.000	0.000	0.000
134	K	71	ALA	0	0.111	-0.137	59.800	-0.001	-0.001	0.000	0.000	0.000
135	K	71	ALA	0	-0.078	0.142	59.100	0.000	0.000	0.000	0.000	0.000
136	K	72	PRO	0	-0.086	-0.136	60.839	-0.001	-0.001	0.000	0.000	0.000
137	K	73	GLY	0	0.029	0.017	62.005	0.000	0.000	0.000	0.000	0.000
138	K	74	ASN	0	0.115	0.077	58.472	0.001	0.001	0.000	0.000	0.000
139	K	74	ASN	0	-0.147	-0.005	57.816	0.000	0.000	0.000	0.000	0.000
140	K	75	VAL	0	0.103	-0.089	56.912	0.001	0.001	0.000	0.000	0.000
141	K	75	VAL	0	-0.101	0.090	55.223	0.000	0.000	0.000	0.000	0.000
142	K	76	ASP	0	0.120	-0.093	58.252	-0.001	-0.001	0.000	0.000	0.000
143	K	76	ASP	-1	-1.016	-0.854	61.216	-0.003	-0.003	0.000	0.000	0.000
144	K	77	ASP	0	0.167	-0.046	60.925	-0.001	-0.001	0.000	0.000	0.000
145	K	77	ASP	-1	-1.097	-0.922	62.753	-0.004	-0.004	0.000	0.000	0.000
146	K	78	LYS	0	0.036	-0.096	58.450	-0.001	-0.001	0.000	0.000	0.000
147	K	78	LYS	1	0.804	1.057	58.736	0.002	0.002	0.000	0.000	0.000
148	K	79	GLY	0	0.005	-0.113	56.870	0.001	0.001	0.000	0.000	0.000
149	K	80	GLU	0	0.129	0.012	57.921	-0.001	-0.001	0.000	0.000	0.000
150	K	80	GLU	-1	-0.955	-0.861	55.136	0.007	0.007	0.000	0.000	0.000
151	K	81	LEU	0	-0.017	-0.117	59.166	0.000	0.000	0.000	0.000	0.000
152	K	81	LEU	0	-0.054	0.132	57.033	0.000	0.000	0.000	0.000	0.000
153	K	82	VAL	0	0.159	-0.085	60.688	0.001	0.001	0.000	0.000	0.000
154	K	82	VAL	0	-0.082	0.115	64.068	0.000	0.000	0.000	0.000	0.000
155	K	83	ILE	0	0.071	-0.137	64.078	0.000	0.000	0.000	0.000	0.000
156	K	83	ILE	0	-0.075	0.124	67.130	0.000	0.000	0.000	0.000	0.000
157	K	84	GLN	0	0.133	-0.086	64.762	0.000	0.000	0.000	0.000	0.000
158	K	84	GLN	0	-0.101	0.111	64.543	0.000	0.000	0.000	0.000	0.000
159	K	85	GLY	0	0.035	-0.107	60.758	0.001	0.001	0.000	0.000	0.000
160	K	86	LYS	0	-0.054	-0.047	59.534	0.001	0.001	0.000	0.000	0.000
161	K	86	LYS	1	0.881	1.079	59.786	-0.019	-0.019	0.000	0.000	0.000
162	K	87	PHE	0	0.143	-0.091	57.683	0.002	0.002	0.000	0.000	0.000
163	K	87	PHE	0	-0.067	0.122	53.289	0.000	0.000	0.000	0.000	0.000
164	K	88	SER	0	0.101	-0.083	58.957	-0.001	-0.001	0.000	0.000	0.000
165	K	88	SER	0	-0.056	0.078	62.966	0.000	0.000	0.000	0.000	0.000
166	K	89	SER	0	-0.027	-0.071	58.621	0.001	0.001	0.000	0.000	0.000
167	K	89	SER	0	-0.041	0.043	57.492	0.000	0.000	0.000	0.000	0.000
168	K	90	GLN	0	0.128	-0.073	58.200	-0.001	-0.001	0.000	0.000	0.000
169	K	90	GLN	0	-0.019	0.101	58.133	-0.001	-0.001	0.000	0.000	0.000
170	K	91	VAL	0	0.081	-0.133	54.282	-0.001	-0.001	0.000	0.000	0.000
171	K	91	VAL	0	-0.087	0.127	52.174	0.000	0.000	0.000	0.000	0.000
172	K	92	ILE	0	0.129	-0.103	52.654	0.000	0.000	0.000	0.000	0.000
173	K	92	ILE	0	-0.070	0.131	51.039	0.000	0.000	0.000	0.000	0.000
174	K	93	ASN	0	0.024	-0.121	48.962	-0.002	-0.002	0.000	0.000	0.000
175	K	93	ASN	0	-0.097	0.079	46.184	-0.001	-0.001	0.000	0.000	0.000
176	K	94	THR	0	0.041	-0.093	49.587	0.002	0.002	0.000	0.000	0.000
177	K	94	THR	0	0.002	0.097	50.850	0.000	0.000	0.000	0.000	0.000
178	K	95	LEU	0	0.064	-0.114	47.933	0.002	0.002	0.000	0.000	0.000
179	K	95	LEU	0	-0.079	0.124	46.944	0.000	0.000	0.000	0.000	0.000
180	K	96	MET	0	0.075	-0.095	44.072	-0.002	-0.002	0.000	0.000	0.000
181	K	96	MET	0	-0.094	0.093	42.628	0.001	0.001	0.000	0.000	0.000
182	K	97	GLU	0	0.087	-0.126	42.864	0.001	0.001	0.000	0.000	0.000
183	K	97	GLU	-1	-0.998	-0.848	42.999	0.039	0.039	0.000	0.000	0.000
184	K	98	ARG	0	0.111	-0.093	43.872	0.003	0.003	0.000	0.000	0.000
185	K	98	ARG	1	0.849	1.071	47.492	-0.026	-0.026	0.000	0.000	0.000
186	K	99	PHE	0	-0.002	-0.122	43.383	0.001	0.001	0.000	0.000	0.000
187	K	99	PHE	0	-0.107	0.091	42.975	-0.001	-0.001	0.000	0.000	0.000
188	K	100	LEU	0	0.175	-0.097	40.050	-0.003	-0.003	0.000	0.000	0.000
189	K	100	LEU	0	-0.090	0.131	38.657	0.001	0.001	0.000	0.000	0.000
190	K	101	LYS	0	-0.010	-0.070	38.280	0.004	0.004	0.000	0.000	0.000
191	K	101	LYS	1	0.825	0.965	37.855	-0.056	-0.056	0.000	0.000	0.000
192	K	102	ALA	0	0.159	-0.082	38.868	-0.001	-0.001	0.000	0.000	0.000
193	K	102	ALA	0	-0.079	0.132	43.002	0.000	0.000	0.000	0.000	0.000
194	K	103	TYR	0	0.103	-0.083	39.345	0.000	0.000	0.000	0.000	0.000
195	K	103	TYR	0	-0.120	0.061	38.728	-0.002	-0.002	0.000	0.000	0.000
196	K	104	VAL	0	0.083	-0.097	40.692	0.002	0.002	0.000	0.000	0.000
197	K	104	VAL	0	-0.064	0.120	40.467	-0.001	-0.001	0.000	0.000	0.000
198	K	105	GLU	0	0.000	-0.128	37.335	0.004	0.004	0.000	0.000	0.000
199	K	105	GLU	-1	-1.013	-0.883	35.811	-0.019	-0.019	0.000	0.000	0.000
200	K	106	CYS	0	0.201	-0.099	34.240	-0.004	-0.004	0.000	0.000	0.000
201	K	106	CYS	0	-0.169	0.095	34.212	-0.002	-0.002	0.000	0.000	0.000
202	K	107	SER	0	0.107	-0.022	32.296	0.003	0.003	0.000	0.000	0.000
203	K	107	SER	0	-0.104	0.014	31.364	0.002	0.002	0.000	0.000	0.000
204	K	108	THR	0	-0.021	-0.093	29.734	0.001	0.001	0.000	0.000	0.000
205	K	108	THR	0	-0.056	0.065	28.791	0.004	0.004	0.000	0.000	0.000
206	K	109	CYS	0	0.117	-0.060	26.767	0.013	0.013	0.000	0.000	0.000
207	K	109	CYS	0	-0.063	0.094	25.462	-0.002	-0.002	0.000	0.000	0.000
208	K	110	LYS	0	0.107	-0.083	28.053	-0.002	-0.002	0.000	0.000	0.000
209	K	110	LYS	1	0.833	1.065	29.686	0.010	0.010	0.000	0.000	0.000
210	K	111	SER	0	0.056	-0.105	27.910	-0.002	-0.002	0.000	0.000	0.000
211	K	111	SER	0	-0.057	0.066	26.988	-0.005	-0.005	0.000	0.000	0.000
212	K	112	LEU	0	0.055	-0.121	27.667	0.006	0.006	0.000	0.000	0.000
213	K	112	LEU	0	-0.125	0.108	26.825	-0.002	-0.002	0.000	0.000	0.000
214	K	113	ASP	0	0.142	-0.030	27.780	-0.009	-0.009	0.000	0.000	0.000
215	K	113	ASP	-1	-0.992	-0.887	26.665	0.021	0.021	0.000	0.000	0.000
216	K	114	THR	0	0.033	-0.088	28.765	-0.008	-0.008	0.000	0.000	0.000
217	K	114	THR	0	-0.065	0.069	28.218	-0.001	-0.001	0.000	0.000	0.000
218	K	115	ILE	0	0.079	-0.116	30.953	0.011	0.011	0.000	0.000	0.000
219	K	115	ILE	0	-0.090	0.148	33.243	0.000	0.000	0.000	0.000	0.000
220	K	116	LEU	0	0.205	-0.104	34.065	0.002	0.002	0.000	0.000	0.000
221	K	116	LEU	0	-0.150	0.108	37.086	-0.001	-0.001	0.000	0.000	0.000
222	K	117	LYS	0	-0.009	-0.167	33.595	-0.001	-0.001	0.000	0.000	0.000
223	K	117	LYS	1	0.884	1.109	31.954	-0.037	-0.037	0.000	0.000	0.000
224	K	118	LYS	0	0.043	-0.097	33.882	0.006	0.006	0.000	0.000	0.000
225	K	118	LYS	1	0.931	1.111	35.383	-0.041	-0.041	0.000	0.000	0.000
226	K	119	GLU	0	0.058	-0.152	36.511	0.004	0.004	0.000	0.000	0.000
227	K	119	GLU	-1	-0.985	-0.812	40.680	0.027	0.027	0.000	0.000	0.000
228	K	120	LYS	0	0.059	-0.080	39.649	-0.004	-0.004	0.000	0.000	0.000
229	K	120	LYS	1	0.850	1.045	37.713	-0.012	-0.012	0.000	0.000	0.000
230	K	121	LYS	0	0.121	-0.107	40.839	0.002	0.002	0.000	0.000	0.000
231	K	121	LYS	1	0.901	1.111	44.537	-0.025	-0.025	0.000	0.000	0.000
232	K	122	SER	0	0.033	-0.100	42.320	0.002	0.002	0.000	0.000	0.000
233	K	122	SER	0	-0.030	0.079	40.857	-0.001	-0.001	0.000	0.000	0.000
234	K	123	TRP	0	0.094	-0.089	38.695	-0.003	-0.003	0.000	0.000	0.000
235	K	123	TRP	0	-0.065	0.100	32.944	-0.003	-0.003	0.000	0.000	0.000
236	K	124	TYR	0	0.075	-0.083	39.108	0.004	0.004	0.000	0.000	0.000
237	K	124	TYR	0	-0.084	0.089	41.571	-0.001	-0.001	0.000	0.000	0.000
238	K	125	ILE	0	0.085	-0.068	41.828	0.002	0.002	0.000	0.000	0.000
239	K	125	ILE	0	-0.116	0.050	44.741	0.000	0.000	0.000	0.000	0.000
240	K	126	VAL	0	0.090	-0.100	42.672	0.002	0.002	0.000	0.000	0.000
241	K	126	VAL	0	-0.060	0.122	41.834	0.000	0.000	0.000	0.000	0.000
242	K	127	CYS	0	0.141	-0.116	38.263	-0.003	-0.003	0.000	0.000	0.000
243	K	127	CYS	0	-0.110	0.129	36.563	0.001	0.001	0.000	0.000	0.000
244	K	128	LEU	0	0.079	-0.106	37.734	-0.001	-0.001	0.000	0.000	0.000
245	K	128	LEU	0	-0.108	0.092	37.643	-0.001	-0.001	0.000	0.000	0.000
246	K	129	ALA	0	-0.056	-0.118	32.649	0.000	0.000	0.000	0.000	0.000
247	K	129	ALA	0	0.054	0.041	32.298	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:SER)