FMO DATABASE

FMODB ID: LN3L9

Calculation Name: 1WMW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMD0

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5052266.809478
FMO2-HF: Nuclear repulsion	4926893.028004
FMO2-HF: Total energy	-125373.781474
FMO2-MP2: Total energy	-125746.485557

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(A:1:MET)

Summations of interaction energy for fragment #1(A: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.
-14.118	-6.554	3.4	-5.073	-5.891	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.015

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	A	3	PRO	0	-0.002	0.002	2.538	-3.358	-0.030	0.942	-1.962	-2.308	-0.011
4	A	4	ALA	0	0.080	0.050	4.706	0.370	0.489	-0.001	-0.008	-0.110	0.000
5	A	5	PRO	0	0.068	0.013	6.609	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.853	-0.915	10.200	-0.190	-0.190	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.012	8.148	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.002	0.002	8.145	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.834	0.898	11.237	0.310	0.310	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.081	-0.043	13.858	0.064	0.064	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.038	0.023	12.897	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.031	-0.021	14.758	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.007	-0.013	16.951	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.905	-0.939	17.030	-0.300	-0.300	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.812	0.866	14.985	0.718	0.718	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	0.004	20.353	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.030	-0.021	22.713	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.008	-0.001	23.186	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.799	0.862	24.194	0.305	0.305	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.002	26.355	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.870	-0.937	28.311	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.042	0.005	30.122	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.008	-0.010	33.865	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.869	-0.914	36.588	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.003	-0.024	36.710	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	0.008	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.002	-0.005	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.894	0.955	30.976	0.112	0.112	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.921	-0.946	32.841	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.042	-0.038	33.777	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.008	0.007	31.637	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.017	0.009	28.218	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.758	-0.836	29.119	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.046	-0.064	29.544	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.060	0.034	25.130	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.861	0.925	25.109	0.137	0.137	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.692	0.841	26.943	0.115	0.115	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.002	0.017	23.297	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.023	-0.009	22.396	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.921	0.950	18.790	0.096	0.096	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.036	0.041	17.736	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.009	0.011	17.471	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.951	0.985	17.975	0.191	0.191	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.049	0.030	17.869	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.023	-0.033	12.726	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.025	-0.009	13.772	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.012	-0.003	15.681	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.001	0.007	10.602	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.016	-0.041	7.247	0.057	0.057	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.003	0.000	11.831	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	0.013	13.536	0.024	0.024	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.008	7.621	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.017	-0.003	10.048	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.012	-0.003	11.453	0.218	0.218	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.022	0.000	11.208	0.116	0.116	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.018	0.011	12.269	0.061	0.061	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.026	-0.009	10.957	-0.252	-0.252	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.066	0.024	7.557	0.065	0.065	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.813	-0.871	10.571	-0.678	-0.678	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.051	0.027	13.619	0.105	0.105	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.057	0.015	13.964	0.088	0.088	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.032	-0.019	11.680	0.098	0.098	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.811	-0.859	15.210	-0.368	-0.368	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.026	0.016	18.361	0.068	0.068	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.007	-0.008	16.601	0.060	0.060	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.044	-0.032	18.329	0.061	0.061	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.021	0.020	20.306	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.007	-0.007	21.082	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.821	-0.932	19.805	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.011	0.014	22.896	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.001	-0.016	25.760	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.022	0.036	24.945	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.030	-0.048	24.963	0.037	0.037	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.047	0.022	28.502	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.013	0.014	30.604	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.021	-0.008	28.788	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.031	-0.005	32.496	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.019	-0.020	34.756	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.809	-0.898	34.698	-0.127	-0.127	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.751	-0.810	35.028	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.100	-0.058	37.869	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.919	-0.966	39.786	-0.108	-0.108	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.819	-0.901	38.179	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.046	-0.013	41.276	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.082	-0.063	38.112	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.942	-0.976	40.121	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.925	-0.965	35.738	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.832	0.882	31.054	0.114	0.114	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.838	0.934	25.357	0.142	0.142	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.005	0.004	31.126	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.855	0.930	32.529	0.093	0.093	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.098	0.052	35.466	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.020	0.020	36.394	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.052	0.015	34.928	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.014	-0.009	37.482	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.909	0.955	40.372	0.071	0.071	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.049	0.000	36.740	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.802	0.887	37.746	0.086	0.086	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.038	0.018	42.368	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.086	0.047	42.963	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.020	0.000	42.759	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.019	-0.010	41.722	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.023	0.021	38.700	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.046	0.018	38.212	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.000	0.001	39.140	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.019	-0.009	35.841	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.061	0.023	34.557	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.860	-0.937	34.612	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.061	-0.027	35.579	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.009	-0.005	29.861	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.046	0.026	30.683	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.028	-0.022	31.821	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.886	-0.949	29.119	-0.210	-0.210	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.097	-0.017	26.773	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.032	-0.039	27.708	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.028	0.031	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.015	-0.005	22.122	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.013	-0.010	24.400	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.006	-0.003	26.135	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.803	-0.872	25.448	-0.271	-0.271	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.005	0.002	22.452	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.037	-0.004	22.679	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.044	-0.017	25.154	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.750	0.824	20.607	0.415	0.415	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.016	0.004	21.795	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.066	-0.020	16.597	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.061	-0.036	19.337	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.061	0.038	21.357	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.054	0.011	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.872	-0.951	25.730	-0.266	-0.266	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.007	0.008	22.078	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.005	0.002	25.220	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.032	-0.011	28.316	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.773	-0.844	24.893	-0.269	-0.269	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.041	0.006	23.284	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.016	0.005	28.547	0.026	0.026	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.837	-0.914	30.387	-0.165	-0.165	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.015	-0.011	26.699	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.002	0.016	30.142	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.912	0.971	32.672	0.158	0.158	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.740	0.840	32.266	0.195	0.195	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.014	0.000	31.415	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.006	0.008	33.880	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.037	-0.018	37.025	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.041	-0.006	36.768	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.039	0.024	36.813	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.014	0.005	38.504	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.064	-0.046	40.277	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.877	-0.938	39.263	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.003	0.009	41.399	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.046	-0.029	43.641	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.068	-0.046	44.351	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.009	-0.020	44.463	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.036	-0.018	46.651	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.027	0.013	49.545	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.025	-0.016	51.522	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.061	-0.036	53.120	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.061	0.032	48.616	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.830	-0.887	47.602	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.015	-0.007	46.792	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.782	0.875	46.325	0.070	0.070	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.065	0.022	41.804	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.857	-0.927	41.472	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.814	-0.889	41.698	-0.091	-0.091	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.020	0.011	36.444	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.006	-0.023	36.285	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.926	0.983	36.865	0.089	0.089	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.011	0.022	37.818	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.069	0.034	33.121	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.017	-0.011	33.060	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.121	-0.073	32.715	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.845	0.916	33.442	0.119	0.119	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.026	0.012	30.318	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.035	0.008	28.832	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.008	-0.043	27.690	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.013	-0.028	26.003	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.037	-0.017	24.343	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.004	-0.005	22.843	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.058	0.005	23.118	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.027	0.017	23.722	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.011	0.021	18.985	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.004	0.017	18.641	-0.066	-0.066	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.830	0.882	20.034	0.234	0.234	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.002	0.000	20.209	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.007	0.012	16.948	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.015	-0.016	17.371	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.016	-0.008	19.469	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.043	-0.017	17.002	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.056	-0.016	16.176	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.014	0.005	17.868	0.034	0.034	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.835	0.910	19.154	0.372	0.372	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.018	-0.003	21.989	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.003	0.002	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.000	0.009	22.883	0.028	0.028	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.065	0.016	25.835	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.013	0.004	25.629	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.040	-0.041	18.943	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.778	-0.886	24.983	-0.200	-0.200	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.887	-0.930	28.234	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.027	0.000	26.407	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.028	0.005	25.203	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.003	-0.007	26.063	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.829	0.930	28.983	0.143	0.143	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.006	0.001	22.610	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.004	0.001	26.542	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.018	-0.024	27.559	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.031	-0.008	27.910	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.030	-0.016	24.021	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.011	-0.026	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.005	0.013	30.946	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.022	-0.015	27.643	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.829	-0.900	28.486	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.799	-0.900	30.895	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.083	-0.052	32.955	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.037	-0.029	28.212	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.023	0.005	32.844	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.049	0.031	35.323	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.810	-0.883	33.986	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.047	-0.025	36.235	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.002	0.007	32.206	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.882	-0.931	27.766	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.037	0.018	30.717	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.097	-0.080	26.308	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.014	-0.010	29.400	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.810	0.913	31.464	0.095	0.095	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.730	-0.852	35.193	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.886	0.925	37.440	0.038	0.038	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.009	-0.012	38.275	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.056	0.042	39.166	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.826	-0.918	37.205	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.068	-0.032	40.569	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.065	-0.069	42.861	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.752	-0.849	40.189	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.043	-0.009	44.158	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.821	0.908	39.303	0.094	0.094	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.820	0.908	41.619	0.086	0.086	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.033	0.015	38.203	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.024	0.005	36.943	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.007	-0.001	36.610	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.031	0.023	40.448	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.017	-0.009	42.052	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.819	0.907	42.427	0.050	0.050	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.029	-0.003	44.332	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.024	-0.015	46.261	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.957	-0.971	45.915	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.906	-0.948	46.209	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.041	0.005	49.858	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.018	0.003	51.543	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.013	-0.009	55.073	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.873	-0.935	57.070	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.782	-0.864	51.858	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.908	0.962	51.610	0.041	0.041	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.004	-0.011	53.369	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.799	0.880	54.730	0.028	0.028	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.014	0.006	49.565	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.032	-0.025	50.767	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.020	-0.005	52.613	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.003	-0.001	49.385	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.075	-0.034	47.054	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.016	0.008	50.215	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.053	0.002	52.677	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.046	0.014	50.498	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.874	0.923	42.178	0.066	0.066	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.925	-0.970	48.878	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.077	-0.030	51.722	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.792	0.917	47.257	0.056	0.056	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.008	-0.007	52.231	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.773	-0.872	48.408	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.048	-0.031	50.915	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.780	-0.868	52.353	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.041	0.028	46.365	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.006	0.002	47.475	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	TRP	0	-0.024	-0.019	48.197	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.020	0.010	46.391	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.009	0.008	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.899	-0.940	44.279	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.762	0.839	46.099	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.023	-0.019	42.576	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.048	-0.014	39.383	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.007	0.010	41.982	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.072	-0.032	43.354	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.958	0.959	42.936	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.051	0.027	42.216	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.039	0.041	37.196	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.027	-0.020	37.809	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	TRP	0	0.002	-0.008	37.520	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.043	0.022	36.835	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.853	0.902	33.515	0.037	0.037	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.040	-0.023	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.824	-0.903	33.766	-0.080	-0.080	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.005	0.008	30.404	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.851	0.897	27.401	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.757	0.868	29.520	0.079	0.079	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.009	-0.003	30.938	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.009	-0.022	23.759	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.015	-0.009	26.251	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.822	-0.898	27.681	-0.108	-0.108	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.002	0.000	26.476	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.013	-0.016	21.166	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.037	-0.013	24.154	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.037	-0.018	26.640	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.030	-0.010	21.766	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.800	-0.843	20.140	-0.225	-0.225	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.018	0.000	21.513	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.002	0.001	22.314	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.015	-0.006	17.519	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.045	-0.020	17.075	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.893	-0.940	17.715	-0.282	-0.282	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.054	0.001	13.895	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.020	0.013	12.189	0.025	0.025	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.009	0.015	8.690	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.867	0.906	9.293	0.314	0.314	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.738	-0.858	2.448	-11.449	-7.332	2.459	-3.103	-3.473	-0.041
314	A	314	ALA	0	0.003	0.006	6.799	0.048	0.048	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.000	0.002	8.480	0.250	0.250	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.901	-0.946	9.052	-0.268	-0.268	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.062	-0.042	5.692	0.341	0.341	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.024	-0.005	10.807	0.129	0.129	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.813	0.855	13.717	0.378	0.378	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.008	0.010	14.043	0.067	0.067	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.054	-0.034	12.822	0.058	0.058	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.019	-0.001	16.455	0.040	0.040	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.045	0.035	18.661	0.032	0.032	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.053	-0.021	18.341	0.032	0.032	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.019	-0.007	20.339	0.015	0.015	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.012	-0.002	22.851	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.764	-0.867	22.653	-0.078	-0.078	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.687	0.847	20.864	0.173	0.173	0.000	0.000	0.000	0.000

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