FMO DATABASE

FMODB ID: 94VY2

Calculation Name: 1F6F-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F6F

Chain ID: B

ChEMBL ID:

UniProt ID: P16038

Base Structure: X-ray

Registration Date: 2023-09-19

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2145125.258349
FMO2-HF: Nuclear repulsion	2062913.685859
FMO2-HF: Total energy	-82211.572489
FMO2-MP2: Total energy	-82450.148659

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(B:5:GLY)

Summations of interaction energy for fragment #1(B:5:GLY)

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.
-9.581	-10.329	17.067	-9.853	-6.465	-0.044

Interaction energy analysis for fragmet #1(B:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.018

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	B	7	PRO	0	-0.010	0.006	3.469	-1.079	1.079	0.002	-1.163	-0.998	0.001
4	B	8	GLU	-1	-0.870	-0.945	5.700	-2.999	-3.049	-0.001	-0.007	0.059	0.000
5	B	9	ILE	0	0.004	-0.005	8.348	0.532	0.532	0.000	0.000	0.000	0.000
6	B	10	HIS	0	0.005	0.009	9.421	0.129	0.129	0.000	0.000	0.000	0.000
7	B	11	LYS	1	0.894	0.952	13.367	0.600	0.600	0.000	0.000	0.000	0.000
8	B	12	CYS	0	0.018	0.033	16.005	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	13	ARG	1	0.880	0.929	19.182	0.428	0.428	0.000	0.000	0.000	0.000
10	B	14	SER	0	0.001	0.001	22.990	0.010	0.010	0.000	0.000	0.000	0.000
11	B	15	PRO	0	0.013	0.011	26.033	0.003	0.003	0.000	0.000	0.000	0.000
12	B	16	ASP	-1	-0.767	-0.924	29.502	-0.178	-0.178	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.819	0.912	28.893	0.168	0.168	0.000	0.000	0.000	0.000
14	B	18	GLU	-1	-0.980	-0.982	29.846	-0.129	-0.129	0.000	0.000	0.000	0.000
15	B	19	THR	0	-0.052	-0.023	27.192	0.001	0.001	0.000	0.000	0.000	0.000
16	B	20	PHE	0	-0.013	-0.015	19.231	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	21	THR	0	0.019	0.026	20.576	0.021	0.021	0.000	0.000	0.000	0.000
18	B	23	TRP	0	0.020	-0.002	16.269	0.042	0.042	0.000	0.000	0.000	0.000
19	B	24	TRP	0	-0.001	0.011	10.857	-0.086	-0.086	0.000	0.000	0.000	0.000
20	B	25	ASN	0	-0.024	-0.020	11.289	0.277	0.277	0.000	0.000	0.000	0.000
21	B	26	PRO	0	0.003	-0.001	9.808	-0.320	-0.320	0.000	0.000	0.000	0.000
22	B	27	GLY	0	0.047	0.023	7.850	-0.117	-0.117	0.000	0.000	0.000	0.000
23	B	28	THR	0	-0.076	-0.053	6.962	0.214	0.214	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.847	-0.907	8.275	-0.228	-0.228	0.000	0.000	0.000	0.000
25	B	30	GLY	0	-0.013	-0.014	10.866	0.108	0.108	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.019	-0.010	13.472	0.038	0.038	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.042	-0.009	13.583	0.006	0.006	0.000	0.000	0.000	0.000
28	B	33	PRO	0	-0.022	-0.004	14.969	-0.041	-0.041	0.000	0.000	0.000	0.000
29	B	34	THR	0	0.006	-0.008	10.154	0.066	0.066	0.000	0.000	0.000	0.000
30	B	35	ASN	0	-0.030	-0.012	13.291	-0.073	-0.073	0.000	0.000	0.000	0.000
31	B	36	TYR	0	0.007	-0.018	9.307	-0.027	-0.027	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.003	0.015	11.243	0.073	0.073	0.000	0.000	0.000	0.000
33	B	38	LEU	0	-0.046	-0.014	11.250	-0.087	-0.087	0.000	0.000	0.000	0.000
34	B	39	THR	0	-0.009	0.003	11.904	0.086	0.086	0.000	0.000	0.000	0.000
35	B	40	TYR	0	-0.035	-0.033	13.321	-0.089	-0.089	0.000	0.000	0.000	0.000
36	B	41	SER	0	0.027	0.026	15.591	0.068	0.068	0.000	0.000	0.000	0.000
37	B	42	LYS	1	0.940	0.972	17.249	0.121	0.121	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.834	-0.910	20.271	-0.158	-0.158	0.000	0.000	0.000	0.000
39	B	44	GLY	0	-0.055	-0.035	21.849	0.006	0.006	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.883	-0.932	23.185	-0.097	-0.097	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.905	0.969	21.102	0.004	0.004	0.000	0.000	0.000	0.000
42	B	47	THR	0	0.012	-0.017	20.869	0.030	0.030	0.000	0.000	0.000	0.000
43	B	48	THR	0	-0.024	0.003	15.176	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	49	TYR	0	-0.079	-0.046	18.058	0.036	0.036	0.000	0.000	0.000	0.000
45	B	50	GLU	-1	-0.789	-0.909	16.197	-0.199	-0.199	0.000	0.000	0.000	0.000
46	B	51	CYS	0	-0.057	-0.016	16.811	0.033	0.033	0.000	0.000	0.000	0.000
47	B	52	PRO	0	-0.010	-0.008	18.428	0.024	0.024	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.812	-0.875	21.255	-0.178	-0.178	0.000	0.000	0.000	0.000
49	B	54	TYR	0	0.014	0.000	15.639	-0.041	-0.041	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.886	0.943	20.790	0.130	0.130	0.000	0.000	0.000	0.000
51	B	56	THR	0	-0.025	-0.048	24.022	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.026	-0.015	22.304	0.017	0.017	0.000	0.000	0.000	0.000
53	B	58	GLY	0	0.004	0.021	22.823	-0.021	-0.021	0.000	0.000	0.000	0.000
54	B	59	PRO	0	-0.017	0.009	19.705	-0.014	-0.014	0.000	0.000	0.000	0.000
55	B	60	ASN	0	-0.008	-0.010	15.014	0.004	0.004	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.011	-0.028	16.264	-0.065	-0.065	0.000	0.000	0.000	0.000
57	B	63	PHE	0	-0.030	-0.015	18.972	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	64	PHE	0	0.055	0.021	17.835	0.019	0.019	0.000	0.000	0.000	0.000
59	B	65	SER	0	0.044	0.009	23.791	0.006	0.006	0.000	0.000	0.000	0.000
60	B	66	LYS	1	1.012	0.987	27.378	0.125	0.125	0.000	0.000	0.000	0.000
61	B	67	GLN	0	-0.056	-0.004	28.687	0.001	0.001	0.000	0.000	0.000	0.000
62	B	68	TYR	0	-0.005	-0.013	24.163	0.007	0.007	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.015	0.017	24.647	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	70	SER	0	-0.030	-0.016	25.461	0.022	0.022	0.000	0.000	0.000	0.000
65	B	71	ILE	0	0.004	-0.008	25.536	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	72	TRP	0	-0.028	-0.019	26.685	0.018	0.018	0.000	0.000	0.000	0.000
67	B	73	LYS	1	0.919	0.964	23.386	0.161	0.161	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.013	0.015	17.883	-0.027	-0.027	0.000	0.000	0.000	0.000
69	B	75	TYR	0	-0.033	-0.018	17.596	0.039	0.039	0.000	0.000	0.000	0.000
70	B	76	ILE	0	-0.026	-0.019	12.212	-0.048	-0.048	0.000	0.000	0.000	0.000
71	B	77	ILE	0	0.008	-0.011	12.639	0.073	0.073	0.000	0.000	0.000	0.000
72	B	78	THR	0	0.001	0.010	7.815	-0.188	-0.188	0.000	0.000	0.000	0.000
73	B	79	VAL	0	0.032	0.008	7.952	0.261	0.261	0.000	0.000	0.000	0.000
74	B	80	ASN	0	-0.035	-0.032	6.450	-0.321	-0.321	0.000	0.000	0.000	0.000
75	B	81	ALA	0	0.029	0.021	6.593	-0.033	-0.033	0.000	0.000	0.000	0.000
76	B	82	THR	0	0.008	-0.007	7.765	0.228	0.228	0.000	0.000	0.000	0.000
77	B	83	ASN	0	0.090	0.039	10.498	-0.010	-0.010	0.000	0.000	0.000	0.000
78	B	84	GLN	0	-0.026	-0.027	12.835	0.075	0.075	0.000	0.000	0.000	0.000
79	B	85	MET	0	-0.046	-0.016	12.626	0.008	0.008	0.000	0.000	0.000	0.000
80	B	86	GLY	0	-0.009	0.001	9.677	0.145	0.145	0.000	0.000	0.000	0.000
81	B	87	SER	0	-0.008	-0.003	7.596	-0.335	-0.335	0.000	0.000	0.000	0.000
82	B	88	SER	0	-0.011	0.012	2.399	-1.474	-1.241	2.577	-1.441	-1.368	-0.009
83	B	89	SER	0	0.026	0.012	2.448	-1.770	-1.091	0.469	-0.554	-0.594	-0.002
84	B	90	SER	0	0.006	0.041	2.088	0.932	-3.235	14.021	-6.594	-3.260	-0.034
85	B	91	ASP	-1	-0.899	-0.936	4.058	-4.791	-4.413	0.000	-0.093	-0.285	0.000
86	B	92	PRO	0	-0.064	-0.046	5.112	0.524	0.545	-0.001	-0.001	-0.019	0.000
87	B	93	LEU	0	0.029	0.031	8.579	0.015	0.015	0.000	0.000	0.000	0.000
88	B	94	TYR	0	-0.021	-0.020	11.217	0.147	0.147	0.000	0.000	0.000	0.000
89	B	95	VAL	0	0.000	-0.013	14.758	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	96	ASP	-1	-0.747	-0.830	17.862	-0.214	-0.214	0.000	0.000	0.000	0.000
91	B	97	VAL	0	-0.006	-0.025	21.550	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	98	THR	0	-0.079	-0.077	23.594	0.016	0.016	0.000	0.000	0.000	0.000
93	B	99	TYR	0	-0.040	-0.026	23.257	0.023	0.023	0.000	0.000	0.000	0.000
94	B	100	ILE	0	-0.026	0.015	20.774	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	101	VAL	0	0.007	-0.003	24.123	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-0.948	-0.978	26.014	-0.305	-0.305	0.000	0.000	0.000	0.000
97	B	103	PRO	0	-0.013	-0.003	28.652	0.000	0.000	0.000	0.000	0.000	0.000
98	B	104	GLU	-1	-0.912	-0.955	32.079	-0.190	-0.190	0.000	0.000	0.000	0.000
99	B	105	PRO	0	-0.017	-0.024	34.306	0.004	0.004	0.000	0.000	0.000	0.000
100	B	106	PRO	0	-0.028	-0.003	37.391	0.004	0.004	0.000	0.000	0.000	0.000
101	B	107	ARG	1	0.928	0.963	40.678	0.107	0.107	0.000	0.000	0.000	0.000
102	B	108	ASN	0	-0.043	-0.030	43.412	0.000	0.000	0.000	0.000	0.000	0.000
103	B	109	LEU	0	0.012	0.019	45.463	0.002	0.002	0.000	0.000	0.000	0.000
104	B	110	THR	0	-0.013	-0.013	48.008	0.003	0.003	0.000	0.000	0.000	0.000
105	B	111	LEU	0	-0.036	-0.021	50.702	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	112	GLU	-1	-0.807	-0.892	54.010	-0.059	-0.059	0.000	0.000	0.000	0.000
107	B	113	VAL	0	0.011	-0.009	57.486	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	114	LYS	1	0.870	0.972	59.989	0.054	0.054	0.000	0.000	0.000	0.000
109	B	115	GLN	0	-0.068	-0.051	60.374	0.001	0.001	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.024	-0.025	63.450	0.002	0.002	0.000	0.000	0.000	0.000
111	B	117	LYS	1	0.893	0.928	66.328	0.045	0.045	0.000	0.000	0.000	0.000
112	B	118	ASP	-1	-0.823	-0.890	67.831	-0.045	-0.045	0.000	0.000	0.000	0.000
113	B	119	LYS	1	0.992	0.975	67.997	0.045	0.045	0.000	0.000	0.000	0.000
114	B	120	LYS	1	0.947	0.991	61.222	0.056	0.056	0.000	0.000	0.000	0.000
115	B	121	THR	0	-0.004	-0.009	62.221	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	122	TYR	0	0.015	0.004	57.460	0.000	0.000	0.000	0.000	0.000	0.000
117	B	123	LEU	0	0.046	0.036	53.094	0.001	0.001	0.000	0.000	0.000	0.000
118	B	124	TRP	0	-0.055	-0.016	54.022	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	125	VAL	0	0.046	0.029	48.722	0.000	0.000	0.000	0.000	0.000	0.000
120	B	126	LYS	1	0.989	0.981	49.904	0.072	0.072	0.000	0.000	0.000	0.000
121	B	127	TRP	0	-0.021	0.003	43.513	0.001	0.001	0.000	0.000	0.000	0.000
122	B	128	SER	0	-0.024	-0.014	44.983	0.003	0.003	0.000	0.000	0.000	0.000
123	B	129	PRO	0	0.032	0.023	40.101	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	130	PRO	0	0.073	0.039	36.580	0.007	0.007	0.000	0.000	0.000	0.000
125	B	131	THR	0	-0.053	-0.038	39.265	0.000	0.000	0.000	0.000	0.000	0.000
126	B	132	ILE	0	0.029	0.011	34.119	0.004	0.004	0.000	0.000	0.000	0.000
127	B	133	THR	0	-0.006	0.020	34.416	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	134	ASP	-1	-0.797	-0.902	36.887	-0.100	-0.100	0.000	0.000	0.000	0.000
129	B	135	VAL	0	0.012	-0.005	39.009	0.001	0.001	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.879	0.947	40.863	0.092	0.092	0.000	0.000	0.000	0.000
131	B	137	THR	0	-0.052	-0.043	40.656	0.004	0.004	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.020	0.020	41.246	0.003	0.003	0.000	0.000	0.000	0.000
133	B	139	TRP	0	0.002	0.024	32.074	0.001	0.001	0.000	0.000	0.000	0.000
134	B	140	PHE	0	-0.026	-0.013	32.464	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	141	THR	0	0.013	0.004	35.973	0.008	0.008	0.000	0.000	0.000	0.000
136	B	142	MET	0	-0.021	-0.017	35.952	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.884	-0.927	37.153	-0.136	-0.136	0.000	0.000	0.000	0.000
138	B	144	TYR	0	-0.023	-0.029	38.397	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	145	GLU	-1	-0.829	-0.901	38.429	-0.142	-0.142	0.000	0.000	0.000	0.000
140	B	146	ILE	0	-0.043	-0.021	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	147	ARG	1	0.843	0.914	39.784	0.131	0.131	0.000	0.000	0.000	0.000
142	B	148	LEU	0	-0.017	-0.019	44.732	0.001	0.001	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.930	0.963	46.802	0.093	0.093	0.000	0.000	0.000	0.000
144	B	150	PRO	0	0.031	0.026	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.889	-0.977	51.372	-0.078	-0.078	0.000	0.000	0.000	0.000
146	B	152	GLU	-1	-0.979	-0.976	51.659	-0.067	-0.067	0.000	0.000	0.000	0.000
147	B	153	ALA	0	-0.029	-0.024	50.811	0.002	0.002	0.000	0.000	0.000	0.000
148	B	154	GLU	-1	-0.949	-0.969	46.559	-0.093	-0.093	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.887	-0.925	45.625	-0.098	-0.098	0.000	0.000	0.000	0.000
150	B	156	TRP	0	-0.071	-0.040	43.196	0.003	0.003	0.000	0.000	0.000	0.000
151	B	157	GLH	0	-0.020	-0.011	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	158	ILE	0	-0.035	-0.030	40.623	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	159	HIS	0	0.051	0.027	44.358	0.002	0.002	0.000	0.000	0.000	0.000
154	B	160	PHE	0	0.012	0.003	39.124	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	161	THR	0	-0.020	-0.013	43.322	0.003	0.003	0.000	0.000	0.000	0.000
156	B	162	GLY	0	0.026	0.016	42.272	0.004	0.004	0.000	0.000	0.000	0.000
157	B	163	HIS	0	-0.014	-0.038	39.242	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	164	GLN	0	-0.048	-0.003	43.384	0.003	0.003	0.000	0.000	0.000	0.000
159	B	165	THR	0	0.008	0.010	44.439	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	166	GLN	0	0.001	-0.013	46.724	0.005	0.005	0.000	0.000	0.000	0.000
161	B	167	PHE	0	-0.002	-0.004	48.641	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	168	LYS	1	0.895	0.953	50.765	0.070	0.070	0.000	0.000	0.000	0.000
163	B	169	VAL	0	0.038	0.021	51.150	0.000	0.000	0.000	0.000	0.000	0.000
164	B	170	PHE	0	-0.054	-0.062	53.913	0.004	0.004	0.000	0.000	0.000	0.000
165	B	171	ASP	-1	-0.935	-0.950	53.932	-0.072	-0.072	0.000	0.000	0.000	0.000
166	B	172	LEU	0	-0.012	0.005	53.266	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	173	TYR	0	0.001	0.000	56.918	0.003	0.003	0.000	0.000	0.000	0.000
168	B	174	PRO	0	-0.032	-0.038	59.298	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	175	GLY	0	0.023	0.023	62.154	0.001	0.001	0.000	0.000	0.000	0.000
170	B	176	GLN	0	0.028	0.025	56.923	0.000	0.000	0.000	0.000	0.000	0.000
171	B	177	LYS	1	0.942	0.981	54.356	0.072	0.072	0.000	0.000	0.000	0.000
172	B	178	TYR	0	-0.019	-0.016	52.245	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	179	LEU	0	0.033	0.024	48.192	0.001	0.001	0.000	0.000	0.000	0.000
174	B	180	VAL	0	-0.015	-0.022	47.053	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	181	GLN	0	0.057	0.060	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	182	THR	0	0.022	-0.001	42.143	0.001	0.001	0.000	0.000	0.000	0.000
177	B	183	ARG	1	0.861	0.933	34.006	0.163	0.163	0.000	0.000	0.000	0.000
178	B	184	CYS	0	-0.007	-0.008	35.757	0.009	0.009	0.000	0.000	0.000	0.000
179	B	185	LYS	1	0.957	0.999	32.246	0.171	0.171	0.000	0.000	0.000	0.000
180	B	186	PRO	0	0.024	0.019	30.676	0.011	0.011	0.000	0.000	0.000	0.000
181	B	187	ASP	-1	-0.872	-0.954	33.598	-0.159	-0.159	0.000	0.000	0.000	0.000
182	B	188	HIS	1	0.851	0.925	29.094	0.173	0.173	0.000	0.000	0.000	0.000
183	B	189	GLY	0	0.005	0.024	27.773	-0.015	-0.015	0.000	0.000	0.000	0.000
184	B	190	TYR	0	-0.020	-0.011	22.411	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	191	TRP	0	-0.014	-0.012	28.878	0.010	0.010	0.000	0.000	0.000	0.000
186	B	192	SER	0	0.056	0.042	30.965	-0.009	-0.009	0.000	0.000	0.000	0.000
187	B	193	ARG	1	0.946	0.960	29.719	0.217	0.217	0.000	0.000	0.000	0.000
188	B	194	TRP	0	0.008	-0.007	34.269	0.006	0.006	0.000	0.000	0.000	0.000
189	B	195	SER	0	0.009	0.009	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	196	GLN	0	-0.008	-0.006	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	197	GLU	-1	-0.917	-0.976	42.864	-0.107	-0.107	0.000	0.000	0.000	0.000
192	B	198	SER	0	-0.022	0.004	45.797	0.003	0.003	0.000	0.000	0.000	0.000
193	B	199	SER	0	-0.006	-0.016	49.247	0.000	0.000	0.000	0.000	0.000	0.000
194	B	200	VAL	0	-0.024	-0.016	52.463	0.001	0.001	0.000	0.000	0.000	0.000
195	B	201	GLU	-1	-0.894	-0.931	55.603	-0.064	-0.064	0.000	0.000	0.000	0.000
196	B	202	MET	0	-0.050	-0.008	57.626	0.001	0.001	0.000	0.000	0.000	0.000
197	B	203	PRO	0	0.002	-0.001	60.113	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLY)