FMO DATABASE

FMODB ID: R5L88

Calculation Name: 3CW2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: C

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3291673.984524
FMO2-HF: Nuclear repulsion	3187526.346536
FMO2-HF: Total energy	-104147.637987
FMO2-MP2: Total energy	-104459.181354

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-32.18	-23.713	13.686	-9.627	-12.525	-0.077

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.013

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	C	3	TYR	0	-0.069	-0.043	2.504	1.765	6.546	1.971	-2.297	-4.456	0.002
4	C	4	SER	0	0.020	0.007	4.521	-0.177	-0.137	-0.001	-0.009	-0.029	0.000
5	C	5	ARG	1	0.902	0.965	8.321	0.404	0.404	0.000	0.000	0.000	0.000
6	C	6	SER	0	0.025	0.010	11.615	0.038	0.038	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.853	0.907	10.309	-0.075	-0.075	0.000	0.000	0.000	0.000
8	C	8	LEU	0	-0.020	-0.012	12.430	0.171	0.171	0.000	0.000	0.000	0.000
9	C	9	PRO	0	-0.008	0.000	13.333	-0.082	-0.082	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.003	0.011	15.703	-0.041	-0.041	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.803	-0.893	19.053	0.312	0.312	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.004	0.001	21.657	-0.033	-0.033	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.787	-0.869	14.543	0.358	0.358	0.000	0.000	0.000	0.000
14	C	14	ILE	0	-0.065	-0.032	16.887	0.049	0.049	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.003	-0.002	11.941	-0.034	-0.034	0.000	0.000	0.000	0.000
16	C	16	ILE	0	-0.049	-0.028	9.230	-0.094	-0.094	0.000	0.000	0.000	0.000
17	C	17	ALA	0	-0.021	0.000	9.405	0.196	0.196	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.034	-0.030	8.210	-0.245	-0.245	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.046	-0.031	10.611	0.070	0.070	0.000	0.000	0.000	0.000
20	C	20	LYS	1	0.910	0.949	8.247	-2.329	-2.329	0.000	0.000	0.000	0.000
21	C	21	GLN	0	0.039	0.035	14.111	-0.140	-0.140	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.072	-0.035	17.648	0.006	0.006	0.000	0.000	0.000	0.000
23	C	23	PHE	0	0.009	0.004	19.492	-0.036	-0.036	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.845	-0.920	23.396	0.364	0.364	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.019	0.005	23.266	-0.010	-0.010	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.040	-0.046	23.439	0.003	0.003	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.054	-0.020	18.526	0.018	0.018	0.000	0.000	0.000	0.000
28	C	28	TYR	0	0.031	0.023	16.069	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	29	VAL	0	-0.012	-0.006	12.310	0.026	0.026	0.000	0.000	0.000	0.000
30	C	30	SER	0	0.027	0.020	8.450	0.019	0.019	0.000	0.000	0.000	0.000
31	C	31	LEU	0	0.039	0.007	8.979	0.105	0.105	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.805	-0.884	4.215	2.774	2.908	-0.001	-0.012	-0.122	0.000
33	C	33	GLU	-1	-0.756	-0.876	4.106	0.745	0.873	0.000	-0.040	-0.088	0.000
34	C	34	TYR	0	-0.071	-0.074	6.726	-0.671	-0.671	0.000	0.000	0.000	0.000
35	C	35	GLY	0	0.049	0.028	3.283	-0.997	-0.533	0.547	-0.414	-0.597	0.001
36	C	36	GLY	0	-0.036	-0.014	4.114	0.953	1.463	0.091	0.069	-0.669	-0.002
37	C	37	LEU	0	-0.029	-0.005	6.168	-0.944	-0.937	-0.001	-0.001	-0.004	0.000
38	C	38	GLN	0	-0.004	-0.006	9.340	-0.105	-0.105	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.016	-0.002	12.079	-0.164	-0.164	0.000	0.000	0.000	0.000
40	C	40	PHE	0	0.003	-0.010	15.045	0.008	0.008	0.000	0.000	0.000	0.000
41	C	41	LEU	0	-0.005	0.008	18.245	-0.032	-0.032	0.000	0.000	0.000	0.000
42	C	42	PRO	0	0.052	0.031	20.292	-0.019	-0.019	0.000	0.000	0.000	0.000
43	C	43	TRP	0	0.064	0.010	24.093	0.001	0.001	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.042	-0.014	26.141	-0.011	-0.011	0.000	0.000	0.000	0.000
45	C	45	GLU	-1	-0.819	-0.882	23.632	0.299	0.299	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.056	0.027	23.475	0.019	0.019	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.033	-0.016	25.092	-0.025	-0.025	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.046	0.009	27.891	-0.019	-0.019	0.000	0.000	0.000	0.000
49	C	49	LYS	1	0.947	0.969	31.480	-0.165	-0.165	0.000	0.000	0.000	0.000
50	C	50	TRP	0	0.026	0.022	32.783	-0.006	-0.006	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.005	-0.008	33.069	0.009	0.009	0.000	0.000	0.000	0.000
52	C	52	LYS	1	0.957	0.998	28.937	-0.267	-0.267	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.035	0.003	28.604	0.000	0.000	0.000	0.000	0.000	0.000
54	C	54	ILE	0	0.036	0.000	22.983	0.005	0.005	0.000	0.000	0.000	0.000
55	C	55	ARG	1	1.017	1.009	23.611	-0.257	-0.257	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.849	-0.904	24.132	0.368	0.368	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.049	-0.012	22.686	0.013	0.013	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.049	-0.016	18.231	0.034	0.034	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.872	0.928	18.628	-0.439	-0.439	0.000	0.000	0.000	0.000
60	C	60	GLU	-1	-0.760	-0.898	14.182	1.087	1.087	0.000	0.000	0.000	0.000
61	C	61	ASN	0	-0.044	-0.025	11.225	0.203	0.203	0.000	0.000	0.000	0.000
62	C	62	ARG	1	0.874	0.943	13.020	-0.512	-0.512	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.856	0.928	6.322	-2.368	-2.368	0.000	0.000	0.000	0.000
64	C	64	VAL	0	-0.066	-0.036	12.767	-0.197	-0.197	0.000	0.000	0.000	0.000
65	C	65	ILE	0	-0.009	0.001	13.427	0.082	0.082	0.000	0.000	0.000	0.000
66	C	66	VAL	0	-0.010	-0.007	14.370	-0.043	-0.043	0.000	0.000	0.000	0.000
67	C	67	LYS	1	0.845	0.919	16.852	-0.273	-0.273	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.026	0.016	16.482	0.013	0.013	0.000	0.000	0.000	0.000
69	C	69	ILE	0	-0.047	-0.029	19.073	-0.056	-0.056	0.000	0.000	0.000	0.000
70	C	70	ARG	1	0.794	0.876	21.225	-0.392	-0.392	0.000	0.000	0.000	0.000
71	C	71	VAL	0	0.048	0.021	18.370	0.055	0.055	0.000	0.000	0.000	0.000
72	C	72	ASP	-1	-0.756	-0.848	20.032	0.342	0.342	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.871	0.916	20.057	-0.241	-0.241	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.844	0.907	21.147	-0.300	-0.300	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.867	0.926	19.160	-0.387	-0.387	0.000	0.000	0.000	0.000
76	C	76	GLY	0	0.073	0.030	16.826	0.079	0.079	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.076	-0.053	17.706	-0.024	-0.024	0.000	0.000	0.000	0.000
78	C	78	VAL	0	0.040	0.031	15.412	-0.044	-0.044	0.000	0.000	0.000	0.000
79	C	79	ASP	-1	-0.778	-0.858	17.850	0.492	0.492	0.000	0.000	0.000	0.000
80	C	80	VAL	0	-0.010	-0.009	15.962	-0.023	-0.023	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.027	-0.047	19.418	-0.026	-0.026	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.022	0.005	18.791	0.032	0.032	0.000	0.000	0.000	0.000
83	C	83	LYS	1	0.783	0.862	21.148	-0.302	-0.302	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.891	0.956	24.674	-0.322	-0.322	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.019	0.014	20.212	-0.014	-0.014	0.000	0.000	0.000	0.000
86	C	86	THR	0	-0.015	-0.038	23.226	-0.013	-0.013	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.804	-0.889	23.713	0.267	0.267	0.000	0.000	0.000	0.000
88	C	88	ASP	-1	-0.806	-0.902	24.929	0.131	0.131	0.000	0.000	0.000	0.000
89	C	89	GLU	-1	-0.728	-0.848	20.942	0.201	0.201	0.000	0.000	0.000	0.000
90	C	90	ARG	1	0.862	0.933	19.812	-0.277	-0.277	0.000	0.000	0.000	0.000
91	C	91	ARG	1	0.852	0.927	19.354	-0.148	-0.148	0.000	0.000	0.000	0.000
92	C	92	LYS	1	0.930	0.965	19.181	-0.160	-0.160	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.842	0.925	12.137	-0.447	-0.447	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.017	0.007	14.604	-0.033	-0.033	0.000	0.000	0.000	0.000
95	C	95	LEU	0	-0.002	0.004	15.314	-0.005	-0.005	0.000	0.000	0.000	0.000
96	C	96	GLN	0	0.002	-0.012	13.572	0.043	0.043	0.000	0.000	0.000	0.000
97	C	97	TRP	0	0.073	0.025	5.816	-0.139	-0.139	0.000	0.000	0.000	0.000
98	C	98	LYS	1	0.848	0.922	10.501	-0.222	-0.222	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.931	0.972	12.208	0.161	0.161	0.000	0.000	0.000	0.000
100	C	100	ILE	0	0.029	0.023	7.163	-0.151	-0.151	0.000	0.000	0.000	0.000
101	C	101	GLN	0	0.003	-0.008	6.969	-0.144	-0.144	0.000	0.000	0.000	0.000
102	C	102	ARG	1	0.853	0.928	7.899	0.109	0.109	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.019	0.014	8.836	-0.083	-0.083	0.000	0.000	0.000	0.000
104	C	104	ASP	-1	-0.819	-0.915	2.705	-8.726	-6.628	0.571	-1.306	-1.363	-0.017
105	C	105	LYS	1	0.786	0.872	4.032	0.328	0.436	-0.001	-0.007	-0.100	0.000
106	C	106	ILE	0	0.009	0.010	6.833	0.063	0.063	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.001	-0.003	6.504	0.165	0.165	0.000	0.000	0.000	0.000
108	C	108	GLU	-1	-0.812	-0.873	3.574	-2.401	-1.817	0.010	-0.195	-0.400	-0.001
109	C	109	LEU	0	-0.044	-0.012	6.679	0.455	0.455	0.000	0.000	0.000	0.000
110	C	110	VAL	0	-0.029	-0.001	10.234	0.237	0.237	0.000	0.000	0.000	0.000
111	C	111	SER	0	-0.037	-0.044	8.220	0.069	0.069	0.000	0.000	0.000	0.000
112	C	112	GLN	0	0.010	-0.002	9.109	-0.065	-0.065	0.000	0.000	0.000	0.000
113	C	113	LYS	1	0.809	0.898	11.245	1.131	1.131	0.000	0.000	0.000	0.000
114	C	114	LEU	0	-0.027	-0.009	14.182	0.171	0.171	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.936	0.979	14.377	0.498	0.498	0.000	0.000	0.000	0.000
116	C	116	LEU	0	-0.035	-0.014	11.738	0.059	0.059	0.000	0.000	0.000	0.000
117	C	117	SER	0	0.054	0.024	8.335	-0.294	-0.294	0.000	0.000	0.000	0.000
118	C	118	GLU	-1	-0.744	-0.861	1.843	-23.279	-24.014	10.501	-5.275	-4.491	-0.060
119	C	119	LYS	1	0.813	0.905	5.905	1.200	1.200	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.827	-0.926	7.739	-1.089	-1.089	0.000	0.000	0.000	0.000
121	C	121	ALA	0	0.025	0.013	7.758	0.292	0.292	0.000	0.000	0.000	0.000
122	C	122	TRP	0	0.006	-0.018	4.120	1.712	2.060	-0.001	-0.140	-0.206	0.000
123	C	123	GLU	-1	-0.835	-0.909	9.025	-0.172	-0.172	0.000	0.000	0.000	0.000
124	C	124	GLN	0	-0.064	-0.039	11.354	0.293	0.293	0.000	0.000	0.000	0.000
125	C	125	VAL	0	0.006	0.010	12.443	0.148	0.148	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.021	0.013	10.689	0.158	0.158	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.071	-0.055	7.532	0.166	0.166	0.000	0.000	0.000	0.000
128	C	128	LYS	1	0.859	0.941	13.977	0.653	0.653	0.000	0.000	0.000	0.000
129	C	129	LEU	0	0.064	0.023	15.351	0.071	0.071	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.890	-0.939	13.906	-0.260	-0.260	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.111	-0.045	17.179	0.073	0.073	0.000	0.000	0.000	0.000
132	C	132	LYN	0	0.031	0.051	20.105	0.027	0.027	0.000	0.000	0.000	0.000
133	C	133	TYR	0	-0.036	-0.041	20.817	0.036	0.036	0.000	0.000	0.000	0.000
134	C	134	GLY	0	0.039	0.037	19.400	0.012	0.012	0.000	0.000	0.000	0.000
135	C	135	ASP	-1	-0.815	-0.924	15.698	-0.233	-0.233	0.000	0.000	0.000	0.000
136	C	136	PRO	0	0.065	0.031	13.100	-0.012	-0.012	0.000	0.000	0.000	0.000
137	C	137	ILE	0	-0.052	-0.024	11.561	-0.019	-0.019	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.062	-0.037	14.201	0.063	0.063	0.000	0.000	0.000	0.000
139	C	139	ALA	0	0.025	0.023	17.874	0.019	0.019	0.000	0.000	0.000	0.000
140	C	140	ILE	0	0.017	0.007	13.483	0.002	0.002	0.000	0.000	0.000	0.000
141	C	141	GLU	-1	-0.817	-0.880	16.653	-0.391	-0.391	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.958	0.975	19.219	0.283	0.283	0.000	0.000	0.000	0.000
143	C	143	ALA	0	-0.008	-0.008	19.476	0.017	0.017	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.044	-0.022	19.118	0.010	0.010	0.000	0.000	0.000	0.000
145	C	145	LYS	1	0.775	0.901	21.893	0.224	0.224	0.000	0.000	0.000	0.000
146	C	146	GLU	-1	-0.922	-0.953	24.822	-0.203	-0.203	0.000	0.000	0.000	0.000
147	C	147	GLY	0	0.007	0.007	24.652	0.015	0.015	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.837	-0.925	22.917	-0.391	-0.391	0.000	0.000	0.000	0.000
149	C	149	LYS	1	0.835	0.895	23.841	0.228	0.228	0.000	0.000	0.000	0.000
150	C	150	ILE	0	0.016	0.005	21.362	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	LEU	0	0.005	0.000	17.482	-0.022	-0.022	0.000	0.000	0.000	0.000
152	C	152	ILE	0	0.009	0.009	21.146	-0.014	-0.014	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.799	-0.872	23.865	-0.249	-0.249	0.000	0.000	0.000	0.000
154	C	154	ALA	0	-0.023	-0.007	20.146	0.020	0.020	0.000	0.000	0.000	0.000
155	C	155	GLY	0	0.011	0.007	20.985	-0.010	-0.010	0.000	0.000	0.000	0.000
156	C	156	VAL	0	-0.038	-0.019	17.274	-0.035	-0.035	0.000	0.000	0.000	0.000
157	C	157	PRO	0	-0.036	-0.007	17.898	0.052	0.052	0.000	0.000	0.000	0.000
158	C	158	GLU	-1	-0.886	-0.955	20.630	-0.412	-0.412	0.000	0.000	0.000	0.000
159	C	159	ILE	0	0.011	-0.010	21.192	-0.047	-0.047	0.000	0.000	0.000	0.000
160	C	160	TRP	0	-0.028	-0.008	12.872	-0.046	-0.046	0.000	0.000	0.000	0.000
161	C	161	VAL	0	-0.002	-0.001	17.703	-0.068	-0.068	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.839	0.913	18.991	0.367	0.367	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.081	0.032	16.677	-0.005	-0.005	0.000	0.000	0.000	0.000
164	C	164	LEU	0	-0.016	0.002	12.889	-0.046	-0.046	0.000	0.000	0.000	0.000
165	C	165	LEU	0	0.016	0.003	15.820	0.002	0.002	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.900	-0.935	18.751	-0.479	-0.479	0.000	0.000	0.000	0.000
167	C	167	GLU	-1	-0.812	-0.893	12.765	-0.724	-0.724	0.000	0.000	0.000	0.000
168	C	168	ALA	0	-0.020	-0.018	15.178	0.028	0.028	0.000	0.000	0.000	0.000
169	C	169	SER	0	-0.040	-0.043	16.033	0.071	0.071	0.000	0.000	0.000	0.000
170	C	170	LYS	1	0.819	0.901	15.503	0.593	0.593	0.000	0.000	0.000	0.000
171	C	171	HIS	0	0.059	0.028	14.863	0.028	0.028	0.000	0.000	0.000	0.000
172	C	172	ALA	0	-0.028	-0.023	16.947	0.058	0.058	0.000	0.000	0.000	0.000
173	C	173	GLU	-1	-0.782	-0.880	19.756	-0.165	-0.165	0.000	0.000	0.000	0.000
174	C	174	GLU	-1	-0.884	-0.939	16.808	-0.381	-0.381	0.000	0.000	0.000	0.000
175	C	175	ARG	1	0.711	0.838	16.780	0.371	0.371	0.000	0.000	0.000	0.000
176	C	176	LYS	1	0.783	0.887	21.051	0.205	0.205	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.005	-0.002	24.643	0.020	0.020	0.000	0.000	0.000	0.000
178	C	178	LYS	1	0.847	0.902	27.461	0.076	0.076	0.000	0.000	0.000	0.000
179	C	179	MET	0	-0.007	0.025	30.942	0.012	0.012	0.000	0.000	0.000	0.000
180	C	180	SER	0	-0.032	-0.032	33.282	-0.007	-0.007	0.000	0.000	0.000	0.000
181	C	181	GLY	0	0.022	0.017	36.897	0.007	0.007	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.043	-0.030	40.401	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	183	ILE	0	0.027	0.023	44.006	0.005	0.005	0.000	0.000	0.000	0.000
184	C	184	THR	0	-0.049	-0.035	46.680	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.004	-0.008	48.177	0.001	0.001	0.000	0.000	0.000	0.000
186	C	186	ARG	1	0.859	0.921	51.315	0.027	0.027	0.000	0.000	0.000	0.000
187	C	187	THR	0	0.025	0.018	54.279	0.002	0.002	0.000	0.000	0.000	0.000
188	C	188	ASN	0	-0.060	-0.041	56.262	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	GLU	-1	-0.810	-0.887	57.279	-0.032	-0.032	0.000	0.000	0.000	0.000
190	C	190	PRO	0	-0.002	-0.004	59.674	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	191	LEU	0	0.030	0.017	56.725	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	GLY	0	0.014	0.014	55.733	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	193	VAL	0	0.010	-0.015	52.130	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	GLU	-1	-0.799	-0.885	51.539	-0.064	-0.064	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.859	0.922	51.097	0.042	0.042	0.000	0.000	0.000	0.000
196	C	196	ILE	0	-0.023	-0.007	48.646	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	197	LYS	1	0.798	0.878	46.984	0.062	0.062	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.825	-0.877	46.266	-0.053	-0.053	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.043	0.009	46.603	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.043	-0.026	42.724	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.030	-0.025	42.245	-0.005	-0.005	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.831	0.882	41.870	0.057	0.057	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.049	-0.015	42.483	0.002	0.002	0.000	0.000	0.000	0.000
204	C	204	LEU	0	-0.011	-0.023	37.351	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.816	-0.880	37.400	-0.074	-0.074	0.000	0.000	0.000	0.000
206	C	206	ASN	0	-0.010	-0.005	35.311	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	207	ILE	0	0.009	0.011	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.883	-0.972	29.719	-0.154	-0.154	0.000	0.000	0.000	0.000
209	C	209	GLN	0	-0.098	-0.037	29.253	-0.017	-0.017	0.000	0.000	0.000	0.000
210	C	210	ASP	-1	-0.878	-0.914	29.359	-0.079	-0.079	0.000	0.000	0.000	0.000
211	C	211	TYR	0	-0.087	-0.065	28.601	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.896	-0.954	23.084	-0.226	-0.226	0.000	0.000	0.000	0.000
213	C	213	SER	0	-0.037	-0.035	22.847	0.007	0.007	0.000	0.000	0.000	0.000
214	C	214	LEU	0	-0.029	-0.014	24.335	-0.010	-0.010	0.000	0.000	0.000	0.000
215	C	215	LEU	0	0.011	0.010	22.933	-0.012	-0.012	0.000	0.000	0.000	0.000
216	C	216	ASN	0	0.002	0.002	27.012	0.008	0.008	0.000	0.000	0.000	0.000
217	C	217	ILE	0	0.026	0.026	30.870	0.008	0.008	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.869	0.931	33.287	0.128	0.128	0.000	0.000	0.000	0.000
219	C	219	ILE	0	0.036	0.019	37.294	0.006	0.006	0.000	0.000	0.000	0.000
220	C	220	TYR	0	-0.035	-0.026	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	221	THR	0	0.021	-0.004	43.359	0.005	0.005	0.000	0.000	0.000	0.000
222	C	222	ILE	0	-0.036	-0.022	45.118	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	223	GLY	0	-0.008	-0.010	47.056	0.002	0.002	0.000	0.000	0.000	0.000
224	C	224	ALA	0	0.032	0.032	50.895	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	225	PRO	0	0.034	0.016	52.700	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	226	ARG	1	0.912	0.963	49.046	0.036	0.036	0.000	0.000	0.000	0.000
227	C	227	TYR	0	0.038	0.019	45.470	-0.003	-0.003	0.000	0.000	0.000	0.000
228	C	228	ARG	1	0.839	0.925	38.204	0.064	0.064	0.000	0.000	0.000	0.000
229	C	229	VAL	0	0.048	0.026	37.971	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	230	ASP	-1	-0.755	-0.856	35.315	-0.074	-0.074	0.000	0.000	0.000	0.000
231	C	231	VAL	0	0.046	0.021	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	232	VAL	0	-0.002	0.004	27.782	0.008	0.008	0.000	0.000	0.000	0.000
233	C	233	GLY	0	0.046	0.011	26.128	-0.009	-0.009	0.000	0.000	0.000	0.000
234	C	234	THR	0	-0.026	0.015	21.120	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	235	ASN	0	0.039	0.016	21.765	0.015	0.015	0.000	0.000	0.000	0.000
236	C	236	PRO	0	0.018	0.009	24.104	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	LYS	1	0.861	0.945	26.372	0.013	0.013	0.000	0.000	0.000	0.000
238	C	238	GLU	-1	-0.819	-0.918	25.341	-0.056	-0.056	0.000	0.000	0.000	0.000
239	C	239	ALA	0	0.013	0.012	28.225	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	SER	0	-0.059	-0.052	30.055	0.005	0.005	0.000	0.000	0.000	0.000
241	C	241	GLU	-1	-0.798	-0.866	31.628	-0.018	-0.018	0.000	0.000	0.000	0.000
242	C	242	ALA	0	0.085	0.045	31.811	0.002	0.002	0.000	0.000	0.000	0.000
243	C	243	LEU	0	-0.050	-0.019	33.682	0.001	0.001	0.000	0.000	0.000	0.000
244	C	244	ASN	0	-0.056	-0.050	36.041	0.004	0.004	0.000	0.000	0.000	0.000
245	C	245	GLN	0	0.017	0.015	36.310	0.007	0.007	0.000	0.000	0.000	0.000
246	C	246	ILE	0	0.016	0.015	35.476	0.000	0.000	0.000	0.000	0.000	0.000
247	C	247	ILE	0	-0.032	-0.025	39.278	0.002	0.002	0.000	0.000	0.000	0.000
248	C	248	SER	0	-0.021	-0.011	40.718	0.001	0.001	0.000	0.000	0.000	0.000
249	C	249	ASN	0	0.037	0.020	40.054	0.007	0.007	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.006	0.000	42.622	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.032	-0.012	45.289	0.002	0.002	0.000	0.000	0.000	0.000
252	C	252	LYS	1	0.730	0.857	46.056	0.034	0.034	0.000	0.000	0.000	0.000
253	C	253	ILE	0	0.049	0.017	45.583	0.002	0.002	0.000	0.000	0.000	0.000
254	C	254	GLY	0	0.022	0.014	48.611	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	LYS	1	0.859	0.911	50.664	0.025	0.025	0.000	0.000	0.000	0.000
256	C	256	GLU	-1	-0.810	-0.874	50.048	-0.029	-0.029	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.848	-0.921	51.678	-0.040	-0.040	0.000	0.000	0.000	0.000
258	C	258	ASN	0	-0.060	-0.028	54.452	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	VAL	0	-0.032	-0.020	51.044	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	260	ASP	-1	-0.853	-0.911	52.792	-0.027	-0.027	0.000	0.000	0.000	0.000
261	C	261	ILE	0	0.019	0.007	46.100	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	262	SER	0	-0.005	0.003	49.793	0.003	0.003	0.000	0.000	0.000	0.000
263	C	263	VAL	0	0.011	0.007	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	264	VAL	0	-0.009	-0.011	46.975	0.004	0.004	0.000	0.000	0.000	0.000
265	C	265	LYS	1	0.891	0.948	47.300	0.018	0.018	0.000	0.000	0.000	0.000
266	C	266	LYS	1	0.998	1.009	45.652	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)