FMO DATABASE

FMODB ID: MN3RZ

Calculation Name: 1CNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CNS

Chain ID: A

ChEMBL ID:

UniProt ID: P23951

Base Structure: X-ray

Registration Date: 2023-09-21

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2981976.80678
FMO2-HF: Nuclear repulsion	2889731.298271
FMO2-HF: Total energy	-92245.508509
FMO2-MP2: Total energy	-92512.498349

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:SER)

Summations of interaction energy for fragment #1(A: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.
0.509	3.777	2.109	-1.835	-3.545	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.021

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	SER	0	-0.001	-0.004	3.677	-1.525	-0.011	-0.004	-0.633	-0.878	0.000
4	A	4	SER	0	-0.054	-0.036	2.866	1.367	2.429	0.102	-0.378	-0.786	-0.001
5	A	5	ILE	0	-0.050	-0.014	5.364	0.788	0.788	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.010	0.004	7.451	0.464	0.464	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.081	0.059	8.835	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.859	0.882	10.666	0.435	0.435	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.029	0.014	13.330	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.004	-0.007	12.993	0.087	0.087	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.015	0.002	12.087	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.798	-0.895	14.362	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.930	0.985	17.766	0.270	0.270	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.012	0.010	13.177	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.006	0.015	15.984	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.033	-0.015	19.451	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.830	0.874	22.435	0.114	0.114	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.754	0.868	17.574	0.196	0.196	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.046	0.005	21.172	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.817	-0.876	25.185	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.027	-0.011	28.506	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.005	-0.002	31.846	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.062	0.024	21.709	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.022	-0.006	27.703	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.049	-0.023	22.884	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.849	0.936	22.869	0.066	0.066	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.004	0.008	21.774	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.060	-0.031	20.287	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.009	-0.007	17.506	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.048	0.022	15.266	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.018	-0.038	8.559	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.756	-0.855	10.521	-0.362	-0.362	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.017	0.013	10.417	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.012	0.013	8.267	0.080	0.080	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	-0.007	4.777	0.066	0.094	-0.001	-0.001	-0.027	0.000
36	A	36	ALA	0	-0.008	-0.004	6.238	0.151	0.151	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.042	-0.023	8.702	0.084	0.084	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.024	-0.007	5.723	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	0.002	5.053	0.421	0.421	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.048	-0.023	5.848	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.012	-0.004	8.404	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.030	0.008	6.480	0.100	0.100	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.037	0.028	6.258	-0.263	-0.263	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.004	0.005	7.529	-0.206	-0.206	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.020	-0.014	6.342	0.641	0.641	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.054	-0.036	2.321	-1.391	-0.901	2.014	-0.808	-1.697	0.002
47	A	47	THR	0	-0.023	-0.020	4.343	-0.103	-0.010	-0.001	-0.013	-0.079	0.000
48	A	48	GLY	0	0.043	0.025	7.912	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.030	0.013	8.438	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.087	0.031	7.836	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.774	-0.888	8.868	-0.274	-0.274	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.020	-0.003	10.902	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.046	-0.017	4.798	-0.548	-0.467	-0.001	-0.002	-0.078	0.000
54	A	54	LYS	1	0.867	0.932	8.318	0.379	0.379	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.848	0.906	10.645	0.181	0.181	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.738	-0.835	9.697	0.226	0.226	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.006	-0.001	9.408	0.045	0.045	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.047	0.022	11.389	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.000	-0.012	14.728	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.030	0.006	13.360	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.003	0.022	13.082	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.005	0.025	16.315	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.004	-0.007	19.155	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.000	-0.015	17.124	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.022	0.002	19.558	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.053	-0.037	21.644	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.790	-0.879	23.230	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.088	-0.045	21.989	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.032	0.012	24.689	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.008	-0.012	26.583	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.048	-0.007	28.986	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.020	-0.002	30.151	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.000	-0.015	33.054	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.015	-0.005	35.131	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.001	0.020	31.381	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.022	0.001	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.828	-0.890	27.677	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.023	0.018	28.330	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.020	0.000	28.899	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.030	0.006	24.944	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.008	0.022	24.093	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.034	-0.032	24.649	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.059	0.034	22.437	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.054	-0.062	16.212	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.003	-0.012	24.840	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.882	0.942	23.211	0.047	0.047	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.008	0.003	24.573	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.707	-0.819	27.789	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.925	0.963	30.351	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.010	-0.016	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.006	0.017	33.688	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.012	0.000	35.620	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.020	-0.003	36.637	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.814	-0.910	35.395	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.047	-0.052	32.434	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.022	-0.023	33.283	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.030	0.013	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.002	0.006	35.430	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.024	-0.003	33.606	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.028	0.007	35.768	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.024	-0.004	31.350	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.004	-0.009	26.398	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.038	0.037	31.702	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.049	0.031	33.465	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.032	0.000	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.010	0.020	37.332	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.812	0.906	30.672	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.843	0.917	32.868	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.062	-0.042	29.111	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.041	0.022	29.626	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.040	0.016	27.063	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.725	0.831	24.306	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.053	0.031	20.745	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.042	-0.020	16.597	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.007	-0.005	19.273	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.030	-0.004	21.093	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.003	0.017	21.677	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.049	0.018	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.030	0.020	27.860	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.009	-0.010	28.521	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.035	-0.020	28.824	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.019	-0.018	24.741	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.008	-0.012	24.216	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.005	0.007	24.567	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.037	-0.017	23.686	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.038	0.031	20.346	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.022	-0.005	20.033	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.913	0.957	21.469	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.016	0.003	17.860	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.060	-0.030	16.332	0.013	0.013	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.015	0.002	17.507	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.031	-0.025	20.197	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.799	-0.896	22.842	0.025	0.025	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.036	-0.013	21.132	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.013	0.007	25.697	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.024	0.016	29.287	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.003	-0.015	26.676	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.047	0.035	26.167	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.785	-0.892	25.520	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.037	0.035	21.692	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.010	0.009	20.673	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.013	0.005	21.675	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.017	-0.008	23.494	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.805	-0.888	17.672	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.034	0.021	16.910	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.005	-0.011	12.621	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.037	-0.023	14.630	0.030	0.030	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.005	-0.018	17.302	0.011	0.011	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.013	-0.006	12.618	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.972	0.990	12.355	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.034	-0.014	14.363	0.018	0.018	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.013	0.014	15.722	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.052	-0.016	9.630	0.041	0.041	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.037	0.020	13.842	0.014	0.014	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.012	0.001	16.321	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.012	-0.013	13.151	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.029	-0.013	10.986	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.043	-0.023	15.397	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.038	-0.017	18.956	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.028	-0.021	21.940	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.013	0.028	25.493	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.008	-0.012	27.790	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.870	0.944	24.647	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.012	0.007	21.097	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.044	0.016	17.000	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.033	0.001	17.033	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	HIS	1	0.839	0.911	10.069	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.015	0.008	14.591	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.042	-0.017	16.747	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.040	-0.006	13.103	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.052	-0.030	10.619	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.032	-0.008	13.788	0.007	0.007	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.003	-0.006	13.537	0.011	0.011	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.013	0.014	17.796	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.006	-0.018	20.961	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.059	-0.014	24.447	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.041	-0.002	27.608	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.024	-0.027	30.460	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.045	0.017	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.772	-0.844	29.053	0.019	0.019	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.965	0.985	30.790	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.001	0.011	32.780	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.049	-0.041	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.057	0.030	32.756	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.767	0.889	27.987	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.008	-0.006	26.783	0.004	0.004	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.014	-0.005	21.273	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.056	0.040	21.231	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.006	0.002	19.118	0.007	0.007	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.051	0.036	21.402	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.041	-0.020	22.868	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.001	0.000	17.822	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.046	0.025	22.118	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.038	-0.041	24.934	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.013	-0.003	21.407	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.043	-0.006	21.031	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.001	-0.019	25.025	0.005	0.005	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.070	0.018	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.072	-0.039	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.012	0.010	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.782	-0.853	29.147	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.086	-0.034	28.013	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.018	-0.005	32.641	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	HIS	1	0.813	0.901	35.343	0.016	0.016	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.043	0.025	37.087	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.021	-0.019	34.737	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.744	-0.852	32.880	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.041	0.001	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.849	0.916	30.172	0.017	0.017	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.009	0.009	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.012	0.006	27.542	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.819	-0.900	27.636	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.721	0.813	24.035	0.019	0.019	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.023	-0.022	23.252	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.004	0.007	24.133	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.023	-0.009	21.630	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.039	-0.037	16.818	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.925	0.978	19.695	0.059	0.059	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.898	0.947	21.089	0.137	0.137	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.079	-0.066	16.832	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.044	-0.028	16.785	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.832	-0.902	17.836	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.060	-0.023	16.554	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.041	-0.016	11.916	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.030	0.028	14.797	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.080	-0.034	14.073	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.044	0.032	16.609	0.019	0.019	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.022	-0.052	18.123	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.011	0.029	19.942	0.007	0.007	0.000	0.000	0.000	0.000
230	A	232	ASN	0	0.034	0.010	20.812	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.028	-0.038	23.327	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.031	0.010	22.934	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.835	-0.903	25.097	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	237	TYR	0	0.007	0.012	29.857	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.015	0.009	32.985	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	GLN	0	-0.044	-0.017	26.815	0.006	0.006	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.955	0.984	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.029	0.021	31.747	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	PHE	0	-0.014	-0.011	25.724	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.000	0.017	30.870	0.000	0.000	0.000	0.000	0.000	0.000

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