FMO DATABASE

FMODB ID: 49G1N

Calculation Name: 3MLR-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MLR

Chain ID: L

ChEMBL ID:

UniProt ID: P12490

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2120271.770759
FMO2-HF: Nuclear repulsion	2038433.310073
FMO2-HF: Total energy	-81838.460686
FMO2-MP2: Total energy	-82077.795595

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(L:1:SER)

Summations of interaction energy for fragment #1(L:1: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.
-18.38	-26.718	31.783	-11.853	-11.591	-0.033

Interaction energy analysis for fragmet #1(L:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.064

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	L	3	ASP	-1	-0.833	-0.912	3.807	-3.995	-2.615	-0.005	-0.638	-0.737	0.001
4	L	4	LEU	0	-0.055	-0.039	6.022	0.653	0.653	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.025	0.007	8.267	0.090	0.090	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.026	-0.017	11.918	0.026	0.026	0.000	0.000	0.000	0.000
7	L	7	PRO	0	-0.021	0.011	14.821	-0.003	-0.003	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.092	0.066	18.484	0.008	0.008	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.056	-0.028	19.526	0.023	0.023	0.000	0.000	0.000	0.000
10	L	11	VAL	0	0.034	0.023	21.867	0.000	0.000	0.000	0.000	0.000	0.000
11	L	12	SER	0	-0.009	0.001	24.521	0.007	0.007	0.000	0.000	0.000	0.000
12	L	13	VAL	0	0.003	-0.001	28.264	0.000	0.000	0.000	0.000	0.000	0.000
13	L	14	SER	0	0.003	0.014	30.368	0.003	0.003	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.035	-0.002	33.500	-0.001	-0.001	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.018	0.000	34.171	0.004	0.004	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.032	-0.014	32.811	0.005	0.005	0.000	0.000	0.000	0.000
17	L	18	THR	0	-0.010	-0.019	27.745	-0.001	-0.001	0.000	0.000	0.000	0.000
18	L	19	ALA	0	-0.009	0.017	25.851	-0.001	-0.001	0.000	0.000	0.000	0.000
19	L	20	SER	0	-0.019	-0.010	22.592	-0.002	-0.002	0.000	0.000	0.000	0.000
20	L	21	ILE	0	0.025	0.013	17.628	-0.005	-0.005	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.021	0.013	17.217	-0.004	-0.004	0.000	0.000	0.000	0.000
22	L	23	CYS	0	-0.001	0.006	11.457	-0.025	-0.025	0.000	0.000	0.000	0.000
23	L	24	SER	0	-0.011	0.007	12.280	0.088	0.088	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.088	0.037	8.350	-0.183	-0.183	0.000	0.000	0.000	0.000
25	L	26	ASP	-1	-0.933	-0.968	7.052	-0.438	-0.438	0.000	0.000	0.000	0.000
26	L	27	LYS	1	0.870	0.931	4.032	-0.772	-0.623	-0.001	-0.011	-0.137	0.000
27	L	28	LEU	0	0.011	0.021	8.095	0.027	0.027	0.000	0.000	0.000	0.000
28	L	29	ASP	-1	-0.921	-0.953	10.235	-0.006	-0.006	0.000	0.000	0.000	0.000
29	L	30	ASP	-1	-0.884	-0.945	10.764	0.207	0.207	0.000	0.000	0.000	0.000
30	L	31	LYS	1	0.814	0.922	7.229	-0.315	-0.315	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.071	-0.038	10.599	-0.052	-0.052	0.000	0.000	0.000	0.000
32	L	33	VAL	0	0.017	0.008	10.685	-0.019	-0.019	0.000	0.000	0.000	0.000
33	L	34	SER	0	-0.051	-0.024	12.119	0.053	0.053	0.000	0.000	0.000	0.000
34	L	35	TRP	0	0.006	-0.004	13.347	-0.061	-0.061	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.018	-0.023	12.985	0.048	0.048	0.000	0.000	0.000	0.000
36	L	37	TYR	0	-0.007	-0.003	17.443	-0.013	-0.013	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.016	-0.001	19.550	-0.011	-0.011	0.000	0.000	0.000	0.000
38	L	39	ARG	1	0.942	0.991	21.680	0.106	0.106	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.036	-0.006	24.856	0.000	0.000	0.000	0.000	0.000	0.000
40	L	41	GLY	0	0.003	0.005	25.072	0.010	0.010	0.000	0.000	0.000	0.000
41	L	42	GLN	0	-0.048	-0.009	25.355	0.011	0.011	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.016	0.005	22.166	-0.011	-0.011	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.008	-0.011	17.683	0.005	0.005	0.000	0.000	0.000	0.000
44	L	45	VAL	0	-0.001	0.011	20.114	0.016	0.016	0.000	0.000	0.000	0.000
45	L	46	LEU	0	-0.013	0.000	17.104	-0.015	-0.015	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.020	-0.014	19.052	0.017	0.017	0.000	0.000	0.000	0.000
47	L	48	MET	0	-0.033	-0.015	18.165	0.018	0.018	0.000	0.000	0.000	0.000
48	L	49	TYR	0	0.042	0.022	16.198	-0.018	-0.018	0.000	0.000	0.000	0.000
49	L	50	GLN	0	0.027	0.007	15.667	0.013	0.013	0.000	0.000	0.000	0.000
50	L	51	ASP	-1	-0.796	-0.897	14.827	-0.083	-0.083	0.000	0.000	0.000	0.000
51	L	52	PHE	0	-0.043	-0.038	16.882	-0.010	-0.010	0.000	0.000	0.000	0.000
52	L	53	LYS	1	0.859	0.951	19.976	0.056	0.056	0.000	0.000	0.000	0.000
53	L	54	ARG	1	0.977	0.990	20.988	0.068	0.068	0.000	0.000	0.000	0.000
54	L	55	PRO	0	-0.031	0.005	21.480	0.010	0.010	0.000	0.000	0.000	0.000
55	L	56	SER	0	0.026	-0.009	24.108	0.001	0.001	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.007	-0.004	27.332	-0.003	-0.003	0.000	0.000	0.000	0.000
57	L	58	ILE	0	-0.022	0.015	23.730	-0.002	-0.002	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.008	0.000	27.085	0.005	0.005	0.000	0.000	0.000	0.000
59	L	60	GLU	-1	-0.898	-0.976	27.900	-0.064	-0.064	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.767	0.894	29.034	0.092	0.092	0.000	0.000	0.000	0.000
61	L	62	LEU	0	0.004	0.015	22.598	-0.005	-0.005	0.000	0.000	0.000	0.000
62	L	63	SER	0	-0.005	-0.014	24.136	0.006	0.006	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.041	0.020	19.997	-0.014	-0.014	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.020	-0.013	19.472	0.016	0.016	0.000	0.000	0.000	0.000
65	L	66	LYS	1	0.854	0.920	12.909	0.056	0.056	0.000	0.000	0.000	0.000
66	L	67	SER	0	-0.010	0.012	17.768	0.024	0.024	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.037	0.022	17.359	-0.018	-0.018	0.000	0.000	0.000	0.000
68	L	69	LYS	1	0.908	0.957	11.752	0.127	0.127	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.020	0.007	12.828	-0.051	-0.051	0.000	0.000	0.000	0.000
70	L	71	ALA	0	-0.004	0.006	13.734	0.043	0.043	0.000	0.000	0.000	0.000
71	L	72	THR	0	-0.044	-0.045	15.432	-0.028	-0.028	0.000	0.000	0.000	0.000
72	L	73	LEU	0	-0.033	0.005	18.458	0.021	0.021	0.000	0.000	0.000	0.000
73	L	74	THR	0	0.001	-0.021	20.057	-0.003	-0.003	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.004	0.010	23.351	0.008	0.008	0.000	0.000	0.000	0.000
75	L	76	SER	0	0.009	0.001	26.321	0.004	0.004	0.000	0.000	0.000	0.000
76	L	77	GLY	0	0.016	-0.010	29.913	0.000	0.000	0.000	0.000	0.000	0.000
77	L	78	THR	0	-0.064	-0.022	28.521	0.002	0.002	0.000	0.000	0.000	0.000
78	L	79	GLN	0	0.042	0.012	31.106	0.005	0.005	0.000	0.000	0.000	0.000
79	L	80	SER	0	0.054	0.005	31.293	-0.006	-0.006	0.000	0.000	0.000	0.000
80	L	81	LEU	0	-0.034	-0.017	31.295	-0.005	-0.005	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.725	-0.826	27.356	-0.109	-0.109	0.000	0.000	0.000	0.000
82	L	83	GLU	-1	-0.875	-0.909	26.289	-0.126	-0.126	0.000	0.000	0.000	0.000
83	L	84	GLY	0	-0.023	-0.010	24.628	0.007	0.007	0.000	0.000	0.000	0.000
84	L	85	ASP	-1	-0.795	-0.862	19.247	-0.221	-0.221	0.000	0.000	0.000	0.000
85	L	86	TYR	0	-0.040	-0.054	18.544	0.015	0.015	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.012	0.031	13.315	-0.020	-0.020	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.023	0.001	8.371	-0.020	-0.020	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.034	0.020	6.730	0.146	0.146	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.024	0.014	5.598	-0.273	-0.273	0.000	0.000	0.000	0.000
90	L	92	ASP	-1	-0.795	-0.882	1.885	-14.471	-15.113	12.369	-6.175	-5.552	-0.037
91	L	93	ALA	0	-0.014	-0.016	4.148	-0.912	-0.770	0.000	-0.049	-0.092	0.000
92	L	94	SER	0	-0.016	0.000	4.298	0.438	0.464	-0.001	-0.001	-0.023	0.000
93	L	95	THR	0	0.030	0.014	6.728	0.053	0.053	0.000	0.000	0.000	0.000
94	L	95	GLY	0	0.032	0.031	9.600	0.092	0.092	0.000	0.000	0.000	0.000
95	L	95	VAL	0	0.041	0.009	10.410	-0.119	-0.119	0.000	0.000	0.000	0.000
96	L	95	SER	0	-0.010	-0.005	12.953	-0.053	-0.053	0.000	0.000	0.000	0.000
97	L	95	GLY	0	-0.020	0.002	14.104	-0.050	-0.050	0.000	0.000	0.000	0.000
98	L	95	GLY	0	-0.004	-0.012	13.534	0.060	0.060	0.000	0.000	0.000	0.000
99	L	95	GLY	0	-0.021	-0.002	13.797	-0.009	-0.009	0.000	0.000	0.000	0.000
100	L	96	THR	0	-0.024	-0.018	9.008	0.059	0.059	0.000	0.000	0.000	0.000
101	L	97	LYS	1	0.976	0.993	5.270	-2.357	-2.357	0.000	0.000	0.000	0.000
102	L	98	LEU	0	-0.009	-0.020	6.488	-0.177	-0.177	0.000	0.000	0.000	0.000
103	L	99	THR	0	-0.016	-0.008	2.688	-0.013	1.133	0.340	-0.499	-0.987	0.002
104	L	100	VAL	0	-0.019	0.003	4.782	-0.106	-0.036	-0.001	-0.002	-0.067	0.000
105	L	101	LEU	0	-0.031	-0.003	1.619	4.145	-6.496	19.083	-4.474	-3.968	0.001
106	L	102	PHE	0	0.014	-0.014	5.097	0.461	0.493	-0.001	-0.004	-0.028	0.000
107	L	103	GLY	0	0.038	0.021	8.350	-0.190	-0.190	0.000	0.000	0.000	0.000
108	L	104	ASP	-1	-0.924	-0.972	10.426	-0.752	-0.752	0.000	0.000	0.000	0.000
109	L	105	GLY	0	-0.040	-0.014	12.987	0.075	0.075	0.000	0.000	0.000	0.000
110	L	106	THR	0	-0.061	-0.052	15.673	-0.001	-0.001	0.000	0.000	0.000	0.000
111	L	106	ARG	1	0.816	0.880	18.835	0.201	0.201	0.000	0.000	0.000	0.000
112	L	107	LEU	0	-0.051	-0.031	22.295	0.005	0.005	0.000	0.000	0.000	0.000
113	L	108	THR	0	-0.040	-0.026	24.774	0.009	0.009	0.000	0.000	0.000	0.000
114	L	109	VAL	0	-0.029	-0.029	28.385	0.000	0.000	0.000	0.000	0.000	0.000
115	L	110	LEU	0	-0.002	-0.018	31.254	0.005	0.005	0.000	0.000	0.000	0.000
116	L	111	GLY	0	-0.004	-0.003	34.372	0.004	0.004	0.000	0.000	0.000	0.000
117	L	112	GLN	0	-0.091	-0.040	37.038	0.008	0.008	0.000	0.000	0.000	0.000
118	L	113	PRO	0	0.023	0.002	38.788	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	114	LYS	1	0.974	1.007	38.005	0.076	0.076	0.000	0.000	0.000	0.000
120	L	115	ALA	0	-0.051	-0.030	39.696	0.004	0.004	0.000	0.000	0.000	0.000
121	L	116	ALA	0	0.034	0.012	40.266	-0.004	-0.004	0.000	0.000	0.000	0.000
122	L	117	PRO	0	-0.016	0.007	39.323	0.002	0.002	0.000	0.000	0.000	0.000
123	L	118	SER	0	0.030	0.020	41.692	0.003	0.003	0.000	0.000	0.000	0.000
124	L	119	VAL	0	0.016	0.001	41.693	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	120	THR	0	-0.010	0.010	44.205	0.003	0.003	0.000	0.000	0.000	0.000
126	L	121	LEU	0	-0.028	-0.008	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
127	L	122	PHE	0	-0.007	-0.007	45.260	0.002	0.002	0.000	0.000	0.000	0.000
128	L	123	PRO	0	-0.006	-0.002	46.081	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	124	PRO	0	0.042	0.019	46.464	0.000	0.000	0.000	0.000	0.000	0.000
130	L	125	SER	0	0.028	0.034	48.348	0.001	0.001	0.000	0.000	0.000	0.000
131	L	126	SER	0	0.008	-0.012	50.910	0.001	0.001	0.000	0.000	0.000	0.000
132	L	127	GLU	-1	-0.853	-0.947	51.957	-0.027	-0.027	0.000	0.000	0.000	0.000
133	L	128	GLU	-1	-0.846	-0.900	44.738	-0.038	-0.038	0.000	0.000	0.000	0.000
134	L	129	LEU	0	-0.010	-0.012	49.362	0.001	0.001	0.000	0.000	0.000	0.000
135	L	130	GLN	0	-0.074	-0.027	51.051	0.001	0.001	0.000	0.000	0.000	0.000
136	L	131	ALA	0	-0.016	0.010	49.218	0.001	0.001	0.000	0.000	0.000	0.000
137	L	132	ASN	0	-0.053	-0.034	48.993	0.000	0.000	0.000	0.000	0.000	0.000
138	L	133	LYS	1	0.878	0.935	42.039	0.032	0.032	0.000	0.000	0.000	0.000
139	L	134	ALA	0	0.028	0.000	44.744	0.001	0.001	0.000	0.000	0.000	0.000
140	L	135	THR	0	-0.017	-0.020	40.857	-0.003	-0.003	0.000	0.000	0.000	0.000
141	L	136	LEU	0	-0.053	-0.004	42.170	0.001	0.001	0.000	0.000	0.000	0.000
142	L	137	VAL	0	0.017	0.001	41.225	-0.003	-0.003	0.000	0.000	0.000	0.000
143	L	138	CYS	0	-0.066	-0.014	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
144	L	139	LEU	0	-0.007	-0.003	39.914	-0.004	-0.004	0.000	0.000	0.000	0.000
145	L	140	ILE	0	0.008	0.002	36.897	0.002	0.002	0.000	0.000	0.000	0.000
146	L	141	SER	0	0.020	0.002	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
147	L	142	ASP	-1	-0.836	-0.918	41.699	-0.055	-0.055	0.000	0.000	0.000	0.000
148	L	143	PHE	0	-0.009	0.013	34.648	0.000	0.000	0.000	0.000	0.000	0.000
149	L	144	TYR	0	0.022	0.016	34.208	-0.002	-0.002	0.000	0.000	0.000	0.000
150	L	145	PRO	0	0.069	0.012	32.886	0.004	0.004	0.000	0.000	0.000	0.000
151	L	146	GLY	0	0.027	0.012	32.953	0.003	0.003	0.000	0.000	0.000	0.000
152	L	147	ALA	0	-0.010	-0.011	29.856	-0.007	-0.007	0.000	0.000	0.000	0.000
153	L	148	VAL	0	-0.004	0.002	31.578	0.006	0.006	0.000	0.000	0.000	0.000
154	L	149	THR	0	-0.025	0.002	29.854	-0.005	-0.005	0.000	0.000	0.000	0.000
155	L	150	VAL	0	0.030	0.001	32.458	0.006	0.006	0.000	0.000	0.000	0.000
156	L	151	ALA	0	-0.051	-0.014	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
157	L	152	TRP	0	0.056	0.014	35.916	0.006	0.006	0.000	0.000	0.000	0.000
158	L	153	LYS	1	0.889	0.940	38.353	0.056	0.056	0.000	0.000	0.000	0.000
159	L	154	ALA	0	0.065	0.047	41.100	0.001	0.001	0.000	0.000	0.000	0.000
160	L	155	ASP	-1	-0.811	-0.923	43.416	-0.037	-0.037	0.000	0.000	0.000	0.000
161	L	156	SER	0	-0.067	-0.049	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
162	L	157	SER	0	-0.071	-0.015	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
163	L	158	PRO	0	0.019	-0.003	36.387	0.000	0.000	0.000	0.000	0.000	0.000
164	L	159	VAL	0	0.021	0.025	37.058	0.002	0.002	0.000	0.000	0.000	0.000
165	L	160	LYS	1	0.953	0.957	30.453	0.098	0.098	0.000	0.000	0.000	0.000
166	L	161	ALA	0	0.007	0.007	32.876	-0.003	-0.003	0.000	0.000	0.000	0.000
167	L	162	GLY	0	0.050	0.018	33.750	0.002	0.002	0.000	0.000	0.000	0.000
168	L	163	VAL	0	-0.033	-0.009	32.950	0.002	0.002	0.000	0.000	0.000	0.000
169	L	164	GLU	-1	-0.885	-0.930	29.964	-0.095	-0.095	0.000	0.000	0.000	0.000
170	L	165	THR	0	-0.045	-0.027	31.320	0.007	0.007	0.000	0.000	0.000	0.000
171	L	166	THR	0	-0.014	0.006	30.778	-0.007	-0.007	0.000	0.000	0.000	0.000
172	L	167	THR	0	-0.012	-0.010	27.886	-0.007	-0.007	0.000	0.000	0.000	0.000
173	L	168	PRO	0	-0.033	-0.014	30.269	0.006	0.006	0.000	0.000	0.000	0.000
174	L	169	SER	0	0.022	0.015	32.153	-0.003	-0.003	0.000	0.000	0.000	0.000
175	L	170	LYS	1	0.891	0.955	34.619	0.083	0.083	0.000	0.000	0.000	0.000
176	L	171	GLN	0	-0.018	-0.019	36.808	0.002	0.002	0.000	0.000	0.000	0.000
177	L	172	SER	0	0.039	-0.004	40.545	-0.001	-0.001	0.000	0.000	0.000	0.000
178	L	173	ASN	0	0.000	0.014	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
179	L	174	ASN	0	-0.008	-0.021	39.813	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	175	LYS	1	0.913	0.992	38.833	0.054	0.054	0.000	0.000	0.000	0.000
181	L	176	TYR	0	-0.008	-0.012	32.461	0.000	0.000	0.000	0.000	0.000	0.000
182	L	177	ALA	0	0.023	0.006	37.139	0.004	0.004	0.000	0.000	0.000	0.000
183	L	178	ALA	0	-0.011	-0.011	35.016	-0.006	-0.006	0.000	0.000	0.000	0.000
184	L	179	SER	0	0.014	0.024	35.802	0.003	0.003	0.000	0.000	0.000	0.000
185	L	180	SER	0	0.010	0.000	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
186	L	181	TYR	0	0.009	0.000	36.029	0.004	0.004	0.000	0.000	0.000	0.000
187	L	182	LEU	0	0.018	0.025	36.592	-0.004	-0.004	0.000	0.000	0.000	0.000
188	L	183	SER	0	-0.026	-0.011	38.074	0.004	0.004	0.000	0.000	0.000	0.000
189	L	184	LEU	0	-0.039	-0.023	39.727	-0.001	-0.001	0.000	0.000	0.000	0.000
190	L	185	THR	0	0.008	0.006	42.485	0.001	0.001	0.000	0.000	0.000	0.000
191	L	186	PRO	0	0.069	0.023	45.183	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	187	GLU	-1	-0.904	-0.956	48.134	-0.026	-0.026	0.000	0.000	0.000	0.000
193	L	188	GLN	0	-0.011	0.007	41.334	0.000	0.000	0.000	0.000	0.000	0.000
194	L	189	TRP	0	0.040	0.023	46.816	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	190	LYS	1	0.958	0.971	48.080	0.023	0.023	0.000	0.000	0.000	0.000
196	L	191	SER	0	-0.066	-0.042	49.283	0.001	0.001	0.000	0.000	0.000	0.000
197	L	192	HIS	0	-0.071	-0.014	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
198	L	193	LYS	1	0.926	0.954	49.391	0.031	0.031	0.000	0.000	0.000	0.000
199	L	194	SER	0	-0.047	-0.022	48.628	0.000	0.000	0.000	0.000	0.000	0.000
200	L	195	TYR	0	0.085	0.040	42.359	0.000	0.000	0.000	0.000	0.000	0.000
201	L	196	SER	0	0.002	0.015	43.479	0.002	0.002	0.000	0.000	0.000	0.000
202	L	198	GLN	0	0.019	-0.003	39.354	0.001	0.001	0.000	0.000	0.000	0.000
203	L	199	VAL	0	0.009	-0.003	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
204	L	200	THR	0	0.000	0.005	34.850	0.005	0.005	0.000	0.000	0.000	0.000
205	L	201	HIS	0	-0.031	-0.031	35.095	-0.004	-0.004	0.000	0.000	0.000	0.000
206	L	202	GLU	-1	-0.908	-0.962	33.392	-0.101	-0.101	0.000	0.000	0.000	0.000
207	L	203	GLY	0	-0.023	-0.013	34.970	0.004	0.004	0.000	0.000	0.000	0.000
208	L	204	SER	0	-0.040	-0.010	36.316	0.005	0.005	0.000	0.000	0.000	0.000
209	L	205	THR	0	-0.027	-0.020	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	206	VAL	0	-0.003	0.013	40.737	0.004	0.004	0.000	0.000	0.000	0.000
211	L	207	GLU	-1	-0.914	-0.969	41.960	-0.057	-0.057	0.000	0.000	0.000	0.000
212	L	208	LYS	1	0.833	0.905	43.995	0.051	0.051	0.000	0.000	0.000	0.000
213	L	209	THR	0	0.030	-0.003	45.246	-0.002	-0.002	0.000	0.000	0.000	0.000
214	L	210	VAL	0	-0.036	-0.011	46.806	0.002	0.002	0.000	0.000	0.000	0.000
215	L	211	ALA	0	0.047	0.001	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
216	L	212	PRO	0	-0.022	0.002	50.924	0.000	0.000	0.000	0.000	0.000	0.000
217	L	213	THR	0	-0.002	0.010	53.212	0.001	0.001	0.000	0.000	0.000	0.000

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