FMO DATABASE

FMODB ID: YZ782

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2120972.710917
FMO2-HF: Nuclear repulsion	2039133.252755
FMO2-HF: Total energy	-81839.458162
FMO2-MP2: Total energy	-82078.80554

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.
-19.541	-23.894	24.357	-9.824	-10.181	-0.037

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 : -0.059 / q_NPA : -0.071

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	-0.855	-0.925	3.867	-2.296	-0.907	-0.016	-0.633	-0.741	0.000
4	L	4	LEU	0	-0.048	-0.037	6.363	0.487	0.487	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.051	0.038	8.848	0.071	0.071	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.028	-0.009	12.345	0.069	0.069	0.000	0.000	0.000	0.000
7	L	7	PRO	0	0.000	0.009	15.229	-0.014	-0.014	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.065	0.056	18.784	0.016	0.016	0.000	0.000	0.000	0.000
9	L	9	SER	0	-0.037	-0.023	19.669	0.016	0.016	0.000	0.000	0.000	0.000
10	L	11	VAL	0	-0.022	-0.006	22.358	-0.003	-0.003	0.000	0.000	0.000	0.000
11	L	12	SER	0	-0.004	-0.006	24.963	0.008	0.008	0.000	0.000	0.000	0.000
12	L	13	VAL	0	0.002	0.006	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
13	L	14	SER	0	0.030	0.002	31.135	0.001	0.001	0.000	0.000	0.000	0.000
14	L	15	PRO	0	0.035	0.011	33.920	0.000	0.000	0.000	0.000	0.000	0.000
15	L	16	GLY	0	-0.023	0.000	35.004	0.001	0.001	0.000	0.000	0.000	0.000
16	L	17	GLN	0	-0.013	-0.001	33.353	0.002	0.002	0.000	0.000	0.000	0.000
17	L	18	THR	0	-0.010	-0.008	28.419	0.002	0.002	0.000	0.000	0.000	0.000
18	L	19	ALA	0	-0.005	0.019	26.430	-0.004	-0.004	0.000	0.000	0.000	0.000
19	L	20	SER	0	-0.030	-0.038	23.565	0.004	0.004	0.000	0.000	0.000	0.000
20	L	21	ILE	0	0.017	0.011	18.186	-0.008	-0.008	0.000	0.000	0.000	0.000
21	L	22	SER	0	0.018	0.017	17.732	0.011	0.011	0.000	0.000	0.000	0.000
22	L	23	CYS	0	-0.025	-0.009	11.826	0.005	0.005	0.000	0.000	0.000	0.000
23	L	24	SER	0	-0.028	-0.018	12.721	0.060	0.060	0.000	0.000	0.000	0.000
24	L	25	GLY	0	0.077	0.031	8.748	-0.110	-0.110	0.000	0.000	0.000	0.000
25	L	26	ASP	-1	-0.900	-0.951	6.956	-0.803	-0.803	0.000	0.000	0.000	0.000
26	L	27	LYS	1	0.836	0.916	3.450	1.547	1.990	0.003	-0.153	-0.293	0.000
27	L	28	LEU	0	0.001	0.012	8.736	0.106	0.106	0.000	0.000	0.000	0.000
28	L	29	ASP	-1	-0.835	-0.902	10.952	-0.103	-0.103	0.000	0.000	0.000	0.000
29	L	30	ASP	-1	-0.843	-0.901	10.502	0.138	0.138	0.000	0.000	0.000	0.000
30	L	31	LYS	1	0.732	0.867	6.866	-0.193	-0.193	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.051	-0.030	10.703	-0.063	-0.063	0.000	0.000	0.000	0.000
32	L	33	VAL	0	-0.002	0.005	10.952	0.062	0.062	0.000	0.000	0.000	0.000
33	L	34	SER	0	-0.052	-0.027	12.435	-0.007	-0.007	0.000	0.000	0.000	0.000
34	L	35	TRP	0	-0.013	-0.009	13.677	-0.025	-0.025	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.006	-0.010	13.607	0.016	0.016	0.000	0.000	0.000	0.000
36	L	37	TYR	0	-0.018	-0.020	17.771	-0.015	-0.015	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.018	0.007	19.581	-0.002	-0.002	0.000	0.000	0.000	0.000
38	L	39	ARG	1	0.907	0.964	22.006	0.036	0.036	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.029	-0.011	25.050	0.003	0.003	0.000	0.000	0.000	0.000
40	L	41	GLY	0	0.002	0.005	25.328	0.006	0.006	0.000	0.000	0.000	0.000
41	L	42	GLN	0	-0.043	-0.001	25.299	0.011	0.011	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.027	0.011	22.192	-0.005	-0.005	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.017	-0.014	17.654	0.000	0.000	0.000	0.000	0.000	0.000
44	L	45	VAL	0	-0.014	0.004	20.178	0.013	0.013	0.000	0.000	0.000	0.000
45	L	46	LEU	0	-0.021	-0.003	17.148	-0.010	-0.010	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.028	-0.022	19.333	-0.001	-0.001	0.000	0.000	0.000	0.000
47	L	48	MET	0	-0.025	-0.013	18.235	0.001	0.001	0.000	0.000	0.000	0.000
48	L	49	TYR	0	0.026	0.009	16.568	0.008	0.008	0.000	0.000	0.000	0.000
49	L	50	GLN	0	0.032	0.019	16.152	-0.016	-0.016	0.000	0.000	0.000	0.000
50	L	51	ASP	-1	-0.750	-0.870	14.968	0.069	0.069	0.000	0.000	0.000	0.000
51	L	52	PHE	0	-0.048	-0.032	17.202	-0.017	-0.017	0.000	0.000	0.000	0.000
52	L	53	LYS	1	0.872	0.950	20.386	-0.068	-0.068	0.000	0.000	0.000	0.000
53	L	54	ARG	1	0.880	0.914	21.312	0.003	0.003	0.000	0.000	0.000	0.000
54	L	55	PRO	0	-0.023	0.000	21.824	0.006	0.006	0.000	0.000	0.000	0.000
55	L	56	SER	0	0.001	-0.015	24.278	-0.004	-0.004	0.000	0.000	0.000	0.000
56	L	57	GLY	0	0.014	0.007	27.995	0.000	0.000	0.000	0.000	0.000	0.000
57	L	58	ILE	0	-0.017	0.010	24.211	-0.005	-0.005	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.013	0.009	27.561	0.002	0.002	0.000	0.000	0.000	0.000
59	L	60	GLU	-1	-0.793	-0.902	28.743	-0.001	-0.001	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.750	0.876	29.894	0.031	0.031	0.000	0.000	0.000	0.000
61	L	62	LEU	0	-0.007	0.014	23.015	-0.006	-0.006	0.000	0.000	0.000	0.000
62	L	63	SER	0	-0.007	-0.010	24.632	0.005	0.005	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.044	0.017	20.466	-0.008	-0.008	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.026	-0.017	19.596	0.003	0.003	0.000	0.000	0.000	0.000
65	L	66	LYS	1	0.820	0.900	13.436	-0.083	-0.083	0.000	0.000	0.000	0.000
66	L	67	SER	0	-0.010	0.002	17.987	0.008	0.008	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.050	0.025	17.426	-0.019	-0.019	0.000	0.000	0.000	0.000
68	L	69	LYS	1	0.791	0.865	11.144	0.249	0.249	0.000	0.000	0.000	0.000
69	L	70	THR	0	0.051	0.028	13.237	-0.054	-0.054	0.000	0.000	0.000	0.000
70	L	71	ALA	0	0.007	0.022	14.132	0.031	0.031	0.000	0.000	0.000	0.000
71	L	72	THR	0	-0.005	-0.028	15.830	-0.034	-0.034	0.000	0.000	0.000	0.000
72	L	73	LEU	0	-0.010	0.029	18.806	0.019	0.019	0.000	0.000	0.000	0.000
73	L	74	THR	0	0.016	-0.005	20.392	-0.015	-0.015	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.007	0.011	23.546	0.010	0.010	0.000	0.000	0.000	0.000
75	L	76	SER	0	0.009	-0.004	26.838	-0.003	-0.003	0.000	0.000	0.000	0.000
76	L	77	GLY	0	0.027	-0.002	30.536	0.002	0.002	0.000	0.000	0.000	0.000
77	L	78	THR	0	-0.055	-0.027	29.172	0.002	0.002	0.000	0.000	0.000	0.000
78	L	79	GLN	0	0.025	0.005	31.585	0.004	0.004	0.000	0.000	0.000	0.000
79	L	80	SER	0	0.034	0.012	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
80	L	81	LEU	0	-0.010	-0.006	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.722	-0.810	27.662	-0.041	-0.041	0.000	0.000	0.000	0.000
82	L	83	GLU	-1	-0.863	-0.913	26.727	-0.070	-0.070	0.000	0.000	0.000	0.000
83	L	84	GLY	0	-0.025	-0.007	25.141	0.008	0.008	0.000	0.000	0.000	0.000
84	L	85	ASP	-1	-0.799	-0.851	19.915	-0.120	-0.120	0.000	0.000	0.000	0.000
85	L	86	TYR	0	-0.035	-0.044	19.046	0.018	0.018	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.010	0.009	13.700	-0.022	-0.022	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.021	-0.007	8.877	-0.067	-0.067	0.000	0.000	0.000	0.000
88	L	90	ALA	0	0.041	0.023	6.991	0.028	0.028	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.016	0.007	5.856	-0.117	-0.117	0.000	0.000	0.000	0.000
90	L	92	ASP	-1	-0.751	-0.845	1.716	-14.496	-20.303	17.171	-6.480	-4.885	-0.043
91	L	93	ALA	0	-0.033	-0.021	4.271	-0.353	-0.239	-0.001	-0.022	-0.091	0.000
92	L	94	SER	0	-0.005	0.009	3.921	0.013	0.093	-0.001	-0.016	-0.063	0.000
93	L	95	THR	0	-0.009	-0.022	6.244	0.039	0.039	0.000	0.000	0.000	0.000
94	L	95	GLY	0	0.033	0.030	9.353	0.053	0.053	0.000	0.000	0.000	0.000
95	L	95	VAL	0	0.024	0.003	10.626	-0.121	-0.121	0.000	0.000	0.000	0.000
96	L	95	SER	0	0.001	0.005	13.138	-0.056	-0.056	0.000	0.000	0.000	0.000
97	L	95	GLY	0	-0.005	0.005	14.240	-0.044	-0.044	0.000	0.000	0.000	0.000
98	L	95	GLY	0	-0.006	-0.015	13.152	0.095	0.095	0.000	0.000	0.000	0.000
99	L	95	GLY	0	0.019	0.017	13.407	-0.017	-0.017	0.000	0.000	0.000	0.000
100	L	96	THR	0	-0.014	-0.012	9.022	0.108	0.108	0.000	0.000	0.000	0.000
101	L	97	LYS	1	0.919	0.963	4.771	-3.386	-3.327	-0.001	-0.003	-0.055	0.000
102	L	98	LEU	0	-0.003	-0.003	6.051	0.413	0.413	0.000	0.000	0.000	0.000
103	L	99	THR	0	-0.022	-0.011	2.659	-0.279	1.184	0.695	-0.786	-1.372	0.004
104	L	100	VAL	0	0.009	0.019	4.732	-0.036	0.037	-0.001	-0.002	-0.069	0.000
105	L	101	LEU	0	-0.018	0.003	1.731	-0.053	-2.220	6.508	-1.729	-2.612	0.002
106	L	102	PHE	0	0.016	-0.018	5.447	0.281	0.281	0.000	0.000	0.000	0.000
107	L	103	GLY	0	0.075	0.032	8.338	-0.173	-0.173	0.000	0.000	0.000	0.000
108	L	104	ASP	-1	-0.943	-0.973	10.712	-0.540	-0.540	0.000	0.000	0.000	0.000
109	L	105	GLY	0	-0.027	-0.007	13.333	0.046	0.046	0.000	0.000	0.000	0.000
110	L	106	THR	0	-0.050	-0.042	16.033	-0.011	-0.011	0.000	0.000	0.000	0.000
111	L	106	ARG	1	0.792	0.869	19.366	0.125	0.125	0.000	0.000	0.000	0.000
112	L	107	LEU	0	-0.029	-0.008	22.799	-0.002	-0.002	0.000	0.000	0.000	0.000
113	L	108	THR	0	-0.030	-0.028	25.153	0.003	0.003	0.000	0.000	0.000	0.000
114	L	109	VAL	0	-0.021	-0.026	28.843	0.000	0.000	0.000	0.000	0.000	0.000
115	L	110	LEU	0	0.004	-0.005	31.794	0.004	0.004	0.000	0.000	0.000	0.000
116	L	111	GLY	0	-0.017	-0.013	35.016	0.003	0.003	0.000	0.000	0.000	0.000
117	L	112	GLN	0	-0.081	-0.044	37.548	0.004	0.004	0.000	0.000	0.000	0.000
118	L	113	PRO	0	0.025	0.003	39.285	-0.003	-0.003	0.000	0.000	0.000	0.000
119	L	114	LYS	1	0.869	0.934	37.389	0.068	0.068	0.000	0.000	0.000	0.000
120	L	115	ALA	0	-0.043	-0.027	40.102	0.003	0.003	0.000	0.000	0.000	0.000
121	L	116	ALA	0	0.057	0.029	40.379	-0.003	-0.003	0.000	0.000	0.000	0.000
122	L	117	PRO	0	-0.034	-0.001	39.403	0.002	0.002	0.000	0.000	0.000	0.000
123	L	118	SER	0	0.027	0.020	41.739	0.001	0.001	0.000	0.000	0.000	0.000
124	L	119	VAL	0	-0.001	-0.009	41.774	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	120	THR	0	-0.023	-0.007	44.233	0.003	0.003	0.000	0.000	0.000	0.000
126	L	121	LEU	0	-0.030	0.000	43.464	-0.002	-0.002	0.000	0.000	0.000	0.000
127	L	122	PHE	0	-0.010	-0.006	45.678	0.002	0.002	0.000	0.000	0.000	0.000
128	L	123	PRO	0	0.000	-0.001	46.387	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	124	PRO	0	0.021	0.016	46.868	0.000	0.000	0.000	0.000	0.000	0.000
130	L	125	SER	0	-0.033	-0.029	48.575	0.001	0.001	0.000	0.000	0.000	0.000
131	L	126	SER	0	0.007	-0.028	51.351	0.000	0.000	0.000	0.000	0.000	0.000
132	L	127	GLU	-1	-0.819	-0.882	52.114	-0.025	-0.025	0.000	0.000	0.000	0.000
133	L	128	GLU	-1	-0.764	-0.863	45.176	-0.037	-0.037	0.000	0.000	0.000	0.000
134	L	129	LEU	0	-0.014	-0.009	49.851	0.000	0.000	0.000	0.000	0.000	0.000
135	L	130	GLN	0	-0.055	-0.029	51.642	0.001	0.001	0.000	0.000	0.000	0.000
136	L	131	ALA	0	-0.034	0.004	49.645	0.001	0.001	0.000	0.000	0.000	0.000
137	L	132	ASN	0	-0.051	-0.027	49.235	0.000	0.000	0.000	0.000	0.000	0.000
138	L	133	LYS	1	0.823	0.914	41.689	0.039	0.039	0.000	0.000	0.000	0.000
139	L	134	ALA	0	0.000	-0.006	45.274	0.001	0.001	0.000	0.000	0.000	0.000
140	L	135	THR	0	-0.034	-0.052	40.954	-0.004	-0.004	0.000	0.000	0.000	0.000
141	L	136	LEU	0	-0.020	0.015	42.443	0.002	0.002	0.000	0.000	0.000	0.000
142	L	137	VAL	0	0.019	0.008	41.661	-0.003	-0.003	0.000	0.000	0.000	0.000
143	L	138	CYS	0	-0.063	-0.023	40.056	-0.002	-0.002	0.000	0.000	0.000	0.000
144	L	139	LEU	0	0.013	0.011	40.173	-0.003	-0.003	0.000	0.000	0.000	0.000
145	L	140	ILE	0	-0.001	-0.005	37.052	0.000	0.000	0.000	0.000	0.000	0.000
146	L	141	SER	0	0.014	-0.018	40.246	0.000	0.000	0.000	0.000	0.000	0.000
147	L	142	ASP	-1	-0.803	-0.889	41.987	-0.041	-0.041	0.000	0.000	0.000	0.000
148	L	143	PHE	0	0.029	0.031	34.837	0.000	0.000	0.000	0.000	0.000	0.000
149	L	144	TYR	0	0.016	0.005	34.142	0.001	0.001	0.000	0.000	0.000	0.000
150	L	145	PRO	0	0.084	0.020	33.012	0.002	0.002	0.000	0.000	0.000	0.000
151	L	146	GLY	0	-0.008	0.008	33.371	0.000	0.000	0.000	0.000	0.000	0.000
152	L	147	ALA	0	-0.022	-0.020	30.088	-0.004	-0.004	0.000	0.000	0.000	0.000
153	L	148	VAL	0	-0.003	0.000	31.752	0.003	0.003	0.000	0.000	0.000	0.000
154	L	149	THR	0	-0.020	-0.001	30.119	-0.004	-0.004	0.000	0.000	0.000	0.000
155	L	150	VAL	0	0.040	0.011	32.806	0.006	0.006	0.000	0.000	0.000	0.000
156	L	151	ALA	0	-0.043	-0.021	34.172	-0.006	-0.006	0.000	0.000	0.000	0.000
157	L	152	TRP	0	0.054	0.021	36.286	0.006	0.006	0.000	0.000	0.000	0.000
158	L	153	LYS	1	0.798	0.866	38.667	0.059	0.059	0.000	0.000	0.000	0.000
159	L	154	ALA	0	0.056	0.038	41.476	0.003	0.003	0.000	0.000	0.000	0.000
160	L	155	ASP	-1	-0.738	-0.875	43.969	-0.045	-0.045	0.000	0.000	0.000	0.000
161	L	156	SER	0	-0.094	-0.051	44.823	0.001	0.001	0.000	0.000	0.000	0.000
162	L	157	SER	0	-0.057	-0.003	41.213	-0.003	-0.003	0.000	0.000	0.000	0.000
163	L	158	PRO	0	0.022	-0.007	36.847	0.001	0.001	0.000	0.000	0.000	0.000
164	L	159	VAL	0	-0.009	0.004	37.073	0.000	0.000	0.000	0.000	0.000	0.000
165	L	160	LYS	1	0.928	0.945	31.722	0.099	0.099	0.000	0.000	0.000	0.000
166	L	161	ALA	0	0.034	0.024	33.281	-0.002	-0.002	0.000	0.000	0.000	0.000
167	L	162	GLY	0	0.044	0.019	34.456	0.003	0.003	0.000	0.000	0.000	0.000
168	L	163	VAL	0	-0.062	-0.016	33.283	0.004	0.004	0.000	0.000	0.000	0.000
169	L	164	GLU	-1	-0.838	-0.898	30.944	-0.087	-0.087	0.000	0.000	0.000	0.000
170	L	165	THR	0	-0.111	-0.070	31.651	0.004	0.004	0.000	0.000	0.000	0.000
171	L	166	THR	0	-0.003	0.018	31.062	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	167	THR	0	0.008	-0.006	27.923	-0.003	-0.003	0.000	0.000	0.000	0.000
173	L	168	PRO	0	-0.021	-0.002	30.114	0.006	0.006	0.000	0.000	0.000	0.000
174	L	169	SER	0	-0.024	-0.006	31.994	0.000	0.000	0.000	0.000	0.000	0.000
175	L	170	LYS	1	0.885	0.954	34.571	0.049	0.049	0.000	0.000	0.000	0.000
176	L	171	GLN	0	0.034	0.000	36.918	0.001	0.001	0.000	0.000	0.000	0.000
177	L	172	SER	0	0.024	-0.003	40.693	0.000	0.000	0.000	0.000	0.000	0.000
178	L	173	ASN	0	-0.003	0.009	43.341	0.000	0.000	0.000	0.000	0.000	0.000
179	L	174	ASN	0	-0.013	-0.019	39.962	-0.001	-0.001	0.000	0.000	0.000	0.000
180	L	175	LYS	1	0.872	0.974	38.958	0.041	0.041	0.000	0.000	0.000	0.000
181	L	176	TYR	0	-0.001	-0.007	32.679	0.002	0.002	0.000	0.000	0.000	0.000
182	L	177	ALA	0	0.014	0.013	37.366	0.001	0.001	0.000	0.000	0.000	0.000
183	L	178	ALA	0	-0.020	-0.023	35.123	-0.003	-0.003	0.000	0.000	0.000	0.000
184	L	179	SER	0	-0.005	0.008	36.082	0.004	0.004	0.000	0.000	0.000	0.000
185	L	180	SER	0	0.022	0.000	35.236	-0.004	-0.004	0.000	0.000	0.000	0.000
186	L	181	TYR	0	0.021	0.007	36.361	0.005	0.005	0.000	0.000	0.000	0.000
187	L	182	LEU	0	0.012	0.008	37.143	-0.005	-0.005	0.000	0.000	0.000	0.000
188	L	183	SER	0	-0.025	-0.008	38.094	0.005	0.005	0.000	0.000	0.000	0.000
189	L	184	LEU	0	-0.039	-0.019	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
190	L	185	THR	0	0.002	-0.021	42.746	0.001	0.001	0.000	0.000	0.000	0.000
191	L	186	PRO	0	0.049	0.018	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
192	L	187	GLU	-1	-0.843	-0.902	48.611	-0.033	-0.033	0.000	0.000	0.000	0.000
193	L	188	GLN	0	0.004	0.016	41.591	0.000	0.000	0.000	0.000	0.000	0.000
194	L	189	TRP	0	0.040	0.022	47.003	-0.001	-0.001	0.000	0.000	0.000	0.000
195	L	190	LYS	1	0.949	0.967	48.322	0.028	0.028	0.000	0.000	0.000	0.000
196	L	191	SER	0	-0.061	-0.041	49.126	0.001	0.001	0.000	0.000	0.000	0.000
197	L	192	HIS	0	-0.091	-0.035	45.646	-0.003	-0.003	0.000	0.000	0.000	0.000
198	L	193	LYS	1	0.888	0.931	49.968	0.042	0.042	0.000	0.000	0.000	0.000
199	L	194	SER	0	-0.046	-0.026	49.243	0.001	0.001	0.000	0.000	0.000	0.000
200	L	195	TYR	0	0.057	0.019	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
201	L	196	SER	0	-0.024	-0.028	43.883	0.003	0.003	0.000	0.000	0.000	0.000
202	L	198	GLN	0	0.037	0.016	39.711	0.002	0.002	0.000	0.000	0.000	0.000
203	L	199	VAL	0	0.021	0.011	37.199	-0.005	-0.005	0.000	0.000	0.000	0.000
204	L	200	THR	0	-0.019	-0.014	35.015	0.002	0.002	0.000	0.000	0.000	0.000
205	L	201	HIS	0	-0.006	-0.023	35.338	-0.002	-0.002	0.000	0.000	0.000	0.000
206	L	202	GLU	-1	-0.847	-0.912	33.979	-0.077	-0.077	0.000	0.000	0.000	0.000
207	L	203	GLY	0	0.000	0.008	35.437	0.002	0.002	0.000	0.000	0.000	0.000
208	L	204	SER	0	-0.025	0.001	36.631	0.003	0.003	0.000	0.000	0.000	0.000
209	L	205	THR	0	-0.023	-0.020	38.691	-0.003	-0.003	0.000	0.000	0.000	0.000
210	L	206	VAL	0	-0.016	0.000	40.827	0.003	0.003	0.000	0.000	0.000	0.000
211	L	207	GLU	-1	-0.776	-0.848	42.115	-0.061	-0.061	0.000	0.000	0.000	0.000
212	L	208	LYS	1	0.836	0.920	44.295	0.046	0.046	0.000	0.000	0.000	0.000
213	L	209	THR	0	0.019	-0.007	45.570	-0.002	-0.002	0.000	0.000	0.000	0.000
214	L	210	VAL	0	-0.019	-0.006	47.268	0.002	0.002	0.000	0.000	0.000	0.000
215	L	211	ALA	0	0.056	0.013	49.536	-0.002	-0.002	0.000	0.000	0.000	0.000
216	L	212	PRO	0	-0.019	-0.001	51.218	0.001	0.001	0.000	0.000	0.000	0.000
217	L	213	THR	0	-0.004	0.012	53.611	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)