FMO DATABASE

FMODB ID: Y7K22

Calculation Name: 2C1W-B-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C1W

Chain ID: B

ChEMBL ID:

UniProt ID: Q8JFY9

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4350588.060704
FMO2-HF: Nuclear repulsion	4235242.904301
FMO2-HF: Total energy	-115345.156403
FMO2-MP2: Total energy	-115682.756296

3D Structure Molmil

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:6:GLY)

Summations of interaction energy for fragment #1(B:6: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.
-18.574	-17.35	-0.02	-0.498	-0.706	-0.002

Interaction energy analysis for fragmet #1(B:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.910

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	8	LEU	0	0.045	0.035	3.826	0.819	2.043	-0.020	-0.498	-0.706	-0.002
4	B	9	ASN	0	0.033	0.023	7.167	3.156	3.156	0.000	0.000	0.000	0.000
5	B	10	HIS	0	0.016	-0.003	8.123	4.640	4.640	0.000	0.000	0.000	0.000
6	B	11	GLU	-1	-0.814	-0.873	11.317	-17.359	-17.359	0.000	0.000	0.000	0.000
7	B	12	LEU	0	0.008	-0.003	10.950	1.472	1.472	0.000	0.000	0.000	0.000
8	B	13	SER	0	0.014	-0.011	11.447	0.816	0.816	0.000	0.000	0.000	0.000
9	B	14	LYS	1	0.833	0.920	14.017	16.241	16.241	0.000	0.000	0.000	0.000
10	B	15	LEU	0	0.002	0.011	16.449	0.985	0.985	0.000	0.000	0.000	0.000
11	B	16	PHE	0	0.048	-0.002	13.653	0.710	0.710	0.000	0.000	0.000	0.000
12	B	17	ASN	0	0.097	0.033	18.119	-0.144	-0.144	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.856	-0.922	20.285	-13.072	-13.072	0.000	0.000	0.000	0.000
14	B	19	LEU	0	-0.057	-0.038	19.721	0.685	0.685	0.000	0.000	0.000	0.000
15	B	20	TRP	0	-0.023	-0.015	21.754	0.402	0.402	0.000	0.000	0.000	0.000
16	B	21	ASP	-1	-0.867	-0.936	23.644	-12.110	-12.110	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.086	-0.045	25.736	0.600	0.600	0.000	0.000	0.000	0.000
18	B	23	ASP	-1	-0.779	-0.879	25.775	-11.153	-11.153	0.000	0.000	0.000	0.000
19	B	24	GLN	0	-0.060	-0.041	27.780	0.075	0.075	0.000	0.000	0.000	0.000
20	B	25	ASN	0	-0.042	-0.028	30.527	0.611	0.611	0.000	0.000	0.000	0.000
21	B	26	ARG	1	0.879	0.985	26.435	12.137	12.137	0.000	0.000	0.000	0.000
22	B	27	MET	0	-0.083	-0.027	29.992	0.498	0.498	0.000	0.000	0.000	0.000
23	B	28	LYS	1	0.910	0.939	30.957	9.191	9.191	0.000	0.000	0.000	0.000
24	B	29	SER	0	0.030	-0.003	30.865	0.262	0.262	0.000	0.000	0.000	0.000
25	B	30	GLY	0	0.026	0.004	32.878	0.151	0.151	0.000	0.000	0.000	0.000
26	B	31	LYS	1	0.767	0.882	36.185	8.966	8.966	0.000	0.000	0.000	0.000
27	B	32	ASP	-1	-0.790	-0.894	34.809	-8.554	-8.554	0.000	0.000	0.000	0.000
28	B	33	TYR	0	0.017	0.019	29.203	0.035	0.035	0.000	0.000	0.000	0.000
29	B	34	ARG	1	0.813	0.882	34.755	8.451	8.451	0.000	0.000	0.000	0.000
30	B	35	ILE	0	0.031	0.027	29.415	0.090	0.090	0.000	0.000	0.000	0.000
31	B	36	SER	0	0.014	0.007	33.668	0.016	0.016	0.000	0.000	0.000	0.000
32	B	37	LEU	0	0.014	0.012	28.026	0.043	0.043	0.000	0.000	0.000	0.000
33	B	38	GLN	0	-0.028	-0.015	31.597	0.070	0.070	0.000	0.000	0.000	0.000
34	B	39	GLY	0	0.045	0.034	33.268	-0.104	-0.104	0.000	0.000	0.000	0.000
35	B	40	LYS	1	0.860	0.923	27.147	11.197	11.197	0.000	0.000	0.000	0.000
36	B	41	ALA	0	0.023	0.015	27.128	0.342	0.342	0.000	0.000	0.000	0.000
37	B	42	GLY	0	0.022	0.014	28.840	-0.206	-0.206	0.000	0.000	0.000	0.000
38	B	43	TYR	0	-0.030	-0.008	29.353	0.169	0.169	0.000	0.000	0.000	0.000
39	B	44	VAL	0	0.068	0.023	31.477	0.171	0.171	0.000	0.000	0.000	0.000
40	B	45	PRO	0	-0.002	-0.001	32.622	0.254	0.254	0.000	0.000	0.000	0.000
41	B	46	ALA	0	0.017	0.021	33.848	0.190	0.190	0.000	0.000	0.000	0.000
42	B	47	GLY	0	0.036	0.019	35.728	0.220	0.220	0.000	0.000	0.000	0.000
43	B	48	SER	0	-0.020	-0.018	38.257	0.164	0.164	0.000	0.000	0.000	0.000
44	B	49	ASN	0	-0.092	-0.055	36.584	0.217	0.217	0.000	0.000	0.000	0.000
45	B	50	GLN	0	-0.025	-0.011	39.449	0.141	0.141	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.032	0.049	37.764	0.153	0.153	0.000	0.000	0.000	0.000
47	B	52	ARG	1	0.759	0.871	39.852	7.683	7.683	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.743	-0.860	35.684	-9.076	-9.076	0.000	0.000	0.000	0.000
49	B	54	SER	0	-0.055	-0.046	32.501	0.134	0.134	0.000	0.000	0.000	0.000
50	B	55	ALA	0	-0.009	-0.023	33.553	-0.059	-0.059	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.035	-0.012	35.572	0.129	0.129	0.000	0.000	0.000	0.000
52	B	57	PHE	0	-0.011	-0.001	37.787	0.315	0.315	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.037	0.024	36.115	-0.229	-0.229	0.000	0.000	0.000	0.000
54	B	59	LEU	0	-0.034	0.001	28.973	0.010	0.010	0.000	0.000	0.000	0.000
55	B	60	PHE	0	-0.008	-0.012	29.847	-0.065	-0.065	0.000	0.000	0.000	0.000
56	B	61	GLN	0	-0.040	-0.029	35.059	0.065	0.065	0.000	0.000	0.000	0.000
57	B	62	PHE	0	-0.016	-0.013	37.268	0.254	0.254	0.000	0.000	0.000	0.000
58	B	63	VAL	0	0.048	0.021	34.253	-0.311	-0.311	0.000	0.000	0.000	0.000
59	B	64	ASP	-1	-0.803	-0.890	36.956	-7.604	-7.604	0.000	0.000	0.000	0.000
60	B	65	GLU	-1	-0.768	-0.873	38.448	-7.927	-7.927	0.000	0.000	0.000	0.000
61	B	66	GLU	-1	-0.980	-0.973	40.098	-7.079	-7.079	0.000	0.000	0.000	0.000
62	B	67	LYS	1	0.787	0.860	37.393	8.012	8.012	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.029	-0.002	34.282	-0.156	-0.156	0.000	0.000	0.000	0.000
64	B	69	LYS	1	0.938	0.963	37.448	7.397	7.397	0.000	0.000	0.000	0.000
65	B	70	SER	0	0.002	0.001	40.591	0.132	0.132	0.000	0.000	0.000	0.000
66	B	71	ARG	1	0.904	0.979	39.100	8.031	8.031	0.000	0.000	0.000	0.000
67	B	72	LYS	1	0.824	0.886	33.406	9.275	9.275	0.000	0.000	0.000	0.000
68	B	73	THR	0	0.030	0.007	31.648	0.152	0.152	0.000	0.000	0.000	0.000
69	B	74	PHE	0	-0.027	-0.008	30.362	-0.172	-0.172	0.000	0.000	0.000	0.000
70	B	75	ALA	0	0.024	0.025	33.911	-0.027	-0.027	0.000	0.000	0.000	0.000
71	B	76	THR	0	0.016	0.014	34.900	0.004	0.004	0.000	0.000	0.000	0.000
72	B	77	PHE	0	0.001	0.002	27.250	-0.032	-0.032	0.000	0.000	0.000	0.000
73	B	78	ILE	0	0.005	-0.011	32.592	-0.106	-0.106	0.000	0.000	0.000	0.000
74	B	79	SER	0	-0.010	-0.005	34.721	0.115	0.115	0.000	0.000	0.000	0.000
75	B	80	LEU	0	0.003	0.003	30.967	0.019	0.019	0.000	0.000	0.000	0.000
76	B	81	LEU	0	-0.055	-0.021	29.354	-0.142	-0.142	0.000	0.000	0.000	0.000
77	B	82	ASP	-1	-0.815	-0.915	33.264	-8.341	-8.341	0.000	0.000	0.000	0.000
78	B	83	ASN	0	-0.035	-0.034	35.719	0.269	0.269	0.000	0.000	0.000	0.000
79	B	84	TYR	0	-0.080	-0.053	32.119	0.026	0.026	0.000	0.000	0.000	0.000
80	B	85	GLU	-1	-0.801	-0.881	35.394	-8.783	-8.783	0.000	0.000	0.000	0.000
81	B	86	MET	0	-0.083	-0.032	37.919	0.320	0.320	0.000	0.000	0.000	0.000
82	B	87	ASP	-1	-0.875	-0.937	39.180	-8.132	-8.132	0.000	0.000	0.000	0.000
83	B	88	THR	0	-0.085	-0.047	41.105	0.232	0.232	0.000	0.000	0.000	0.000
84	B	89	GLY	0	-0.030	-0.003	41.432	0.151	0.151	0.000	0.000	0.000	0.000
85	B	90	VAL	0	-0.024	-0.015	38.991	-0.091	-0.091	0.000	0.000	0.000	0.000
86	B	91	ALA	0	0.017	0.008	34.111	-0.059	-0.059	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.860	-0.935	35.149	-8.403	-8.403	0.000	0.000	0.000	0.000
88	B	93	VAL	0	-0.120	-0.056	36.510	0.159	0.159	0.000	0.000	0.000	0.000
89	B	94	VAL	0	0.024	0.032	35.571	-0.101	-0.101	0.000	0.000	0.000	0.000
90	B	95	THR	0	0.001	-0.007	37.716	0.267	0.267	0.000	0.000	0.000	0.000
91	B	96	PRO	0	-0.012	-0.027	39.999	-0.138	-0.138	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.896	-0.943	41.326	-7.409	-7.409	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.755	-0.868	36.463	-8.484	-8.484	0.000	0.000	0.000	0.000
94	B	99	ILE	0	-0.029	-0.006	36.654	-0.225	-0.225	0.000	0.000	0.000	0.000
95	B	100	ALA	0	0.007	0.014	37.441	-0.158	-0.158	0.000	0.000	0.000	0.000
96	B	101	GLU	-1	-0.818	-0.901	36.922	-8.284	-8.284	0.000	0.000	0.000	0.000
97	B	102	ASN	0	0.011	-0.011	33.127	-0.222	-0.222	0.000	0.000	0.000	0.000
98	B	103	ASN	0	-0.072	-0.025	33.540	-0.319	-0.319	0.000	0.000	0.000	0.000
99	B	104	ASN	0	0.066	0.026	35.426	-0.093	-0.093	0.000	0.000	0.000	0.000
100	B	105	PHE	0	-0.008	-0.006	27.897	-0.115	-0.115	0.000	0.000	0.000	0.000
101	B	106	LEU	0	-0.014	-0.017	28.914	-0.219	-0.219	0.000	0.000	0.000	0.000
102	B	107	ASP	-1	-0.846	-0.922	31.949	-8.774	-8.774	0.000	0.000	0.000	0.000
103	B	108	ALA	0	0.027	0.019	34.246	-0.065	-0.065	0.000	0.000	0.000	0.000
104	B	109	ILE	0	0.019	0.013	27.374	-0.136	-0.136	0.000	0.000	0.000	0.000
105	B	110	LEU	0	-0.021	0.002	29.195	-0.211	-0.211	0.000	0.000	0.000	0.000
106	B	111	GLU	-1	-0.969	-0.973	31.587	-8.328	-8.328	0.000	0.000	0.000	0.000
107	B	112	THR	0	-0.060	-0.043	29.586	-0.042	-0.042	0.000	0.000	0.000	0.000
108	B	113	LYS	1	0.931	0.965	28.605	10.462	10.462	0.000	0.000	0.000	0.000
109	B	114	VAL	0	0.043	0.030	24.275	-0.220	-0.220	0.000	0.000	0.000	0.000
110	B	115	MET	0	0.032	0.016	24.848	-0.591	-0.591	0.000	0.000	0.000	0.000
111	B	116	LYS	1	0.880	0.958	26.631	9.197	9.197	0.000	0.000	0.000	0.000
112	B	117	MET	0	0.045	0.030	24.240	0.060	0.060	0.000	0.000	0.000	0.000
113	B	118	ALA	0	0.017	0.011	22.073	-0.524	-0.524	0.000	0.000	0.000	0.000
114	B	119	HIS	0	-0.086	-0.039	22.572	-0.301	-0.301	0.000	0.000	0.000	0.000
115	B	120	ASP	-1	-0.867	-0.940	24.770	-11.177	-11.177	0.000	0.000	0.000	0.000
116	B	121	TYR	0	-0.038	-0.023	14.988	-0.359	-0.359	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.020	-0.005	18.702	-0.420	-0.420	0.000	0.000	0.000	0.000
118	B	123	VAL	0	-0.020	-0.001	21.452	-0.057	-0.057	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.856	0.920	17.561	15.552	15.552	0.000	0.000	0.000	0.000
120	B	125	LYS	1	0.809	0.894	14.860	18.303	18.303	0.000	0.000	0.000	0.000
121	B	126	ASN	0	-0.054	-0.020	19.790	-0.052	-0.052	0.000	0.000	0.000	0.000
122	B	127	GLN	0	0.000	-0.001	15.431	0.018	0.018	0.000	0.000	0.000	0.000
123	B	128	ALA	0	0.001	0.005	21.255	0.035	0.035	0.000	0.000	0.000	0.000
124	B	129	LYS	1	0.909	0.978	24.508	10.114	10.114	0.000	0.000	0.000	0.000
125	B	130	PRO	0	0.035	0.022	28.237	-0.028	-0.028	0.000	0.000	0.000	0.000
126	B	131	THR	0	-0.030	-0.038	30.084	0.289	0.289	0.000	0.000	0.000	0.000
127	B	132	ARG	1	0.965	0.966	31.551	8.828	8.828	0.000	0.000	0.000	0.000
128	B	133	ASN	0	0.001	0.003	32.659	-0.190	-0.190	0.000	0.000	0.000	0.000
129	B	134	ASP	-1	-0.770	-0.873	31.354	-9.399	-9.399	0.000	0.000	0.000	0.000
130	B	135	PHE	0	0.002	0.005	24.372	-0.290	-0.290	0.000	0.000	0.000	0.000
131	B	136	LYS	1	0.823	0.900	28.704	8.573	8.573	0.000	0.000	0.000	0.000
132	B	137	VAL	0	0.016	0.007	30.678	-0.101	-0.101	0.000	0.000	0.000	0.000
133	B	138	GLN	0	-0.035	-0.031	23.379	0.239	0.239	0.000	0.000	0.000	0.000
134	B	139	LEU	0	-0.008	-0.011	24.949	-0.345	-0.345	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.016	0.007	26.971	-0.212	-0.212	0.000	0.000	0.000	0.000
136	B	141	ASN	0	-0.043	-0.027	28.028	0.072	0.072	0.000	0.000	0.000	0.000
137	B	142	ILE	0	-0.030	-0.005	21.793	-0.156	-0.156	0.000	0.000	0.000	0.000
138	B	143	TRP	0	-0.021	-0.029	20.989	-0.362	-0.362	0.000	0.000	0.000	0.000
139	B	144	PHE	0	-0.015	-0.016	25.932	-0.016	-0.016	0.000	0.000	0.000	0.000
140	B	145	GLN	0	-0.044	-0.004	28.940	0.447	0.447	0.000	0.000	0.000	0.000
141	B	146	LEU	0	0.028	0.028	28.974	-0.371	-0.371	0.000	0.000	0.000	0.000
142	B	147	TYR	0	-0.070	-0.061	23.214	-0.107	-0.107	0.000	0.000	0.000	0.000
143	B	148	SER	0	0.049	0.032	29.225	-0.027	-0.027	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.813	0.914	23.782	11.867	11.867	0.000	0.000	0.000	0.000
145	B	150	ALA	0	0.044	0.019	26.725	-0.225	-0.225	0.000	0.000	0.000	0.000
146	B	151	PRO	0	0.000	0.023	28.196	0.307	0.307	0.000	0.000	0.000	0.000
147	B	152	GLY	0	0.010	0.003	30.929	0.153	0.153	0.000	0.000	0.000	0.000
148	B	153	SER	0	-0.047	-0.031	32.163	0.276	0.276	0.000	0.000	0.000	0.000
149	B	154	ARG	1	0.920	0.945	33.834	7.894	7.894	0.000	0.000	0.000	0.000
150	B	155	PRO	0	-0.047	-0.029	31.908	-0.132	-0.132	0.000	0.000	0.000	0.000
151	B	156	ASP	-1	-0.842	-0.939	30.421	-9.942	-9.942	0.000	0.000	0.000	0.000
152	B	157	SER	0	0.010	0.037	28.232	-0.134	-0.134	0.000	0.000	0.000	0.000
153	B	158	CYS	0	-0.028	-0.001	27.752	-0.076	-0.076	0.000	0.000	0.000	0.000
154	B	159	GLY	0	0.064	0.022	23.970	-0.183	-0.183	0.000	0.000	0.000	0.000
155	B	160	PHE	0	0.005	-0.014	23.960	-0.438	-0.438	0.000	0.000	0.000	0.000
156	B	161	GLU	-1	-0.805	-0.935	26.285	-10.352	-10.352	0.000	0.000	0.000	0.000
157	B	162	HIS	0	-0.007	-0.016	22.518	-0.649	-0.649	0.000	0.000	0.000	0.000
158	B	163	VAL	0	-0.077	-0.022	20.402	-0.587	-0.587	0.000	0.000	0.000	0.000
159	B	164	PHE	0	-0.061	-0.036	22.748	-0.161	-0.161	0.000	0.000	0.000	0.000
160	B	165	VAL	0	-0.005	0.015	25.834	0.228	0.228	0.000	0.000	0.000	0.000
161	B	166	GLY	0	0.034	0.023	25.036	0.201	0.201	0.000	0.000	0.000	0.000
162	B	167	GLU	-1	-0.753	-0.869	25.846	-11.375	-11.375	0.000	0.000	0.000	0.000
163	B	168	SER	0	-0.091	-0.072	24.725	-0.073	-0.073	0.000	0.000	0.000	0.000
164	B	169	LYS	1	0.900	0.939	26.663	11.126	11.126	0.000	0.000	0.000	0.000
165	B	170	ARG	1	0.908	0.962	30.523	8.628	8.628	0.000	0.000	0.000	0.000
166	B	171	GLY	0	0.068	0.048	33.510	0.074	0.074	0.000	0.000	0.000	0.000
167	B	172	GLN	0	-0.073	-0.046	30.384	-0.212	-0.212	0.000	0.000	0.000	0.000
168	B	173	GLU	-1	-0.817	-0.893	31.271	-8.877	-8.877	0.000	0.000	0.000	0.000
169	B	174	MET	0	-0.002	0.012	28.376	-0.117	-0.117	0.000	0.000	0.000	0.000
170	B	175	MET	0	-0.022	0.009	26.782	-0.609	-0.609	0.000	0.000	0.000	0.000
171	B	176	GLY	0	-0.011	-0.002	22.561	-0.397	-0.397	0.000	0.000	0.000	0.000
172	B	177	LEU	0	-0.023	-0.019	22.661	-0.382	-0.382	0.000	0.000	0.000	0.000
173	B	178	HIS	0	-0.040	-0.045	18.584	-0.220	-0.220	0.000	0.000	0.000	0.000
174	B	179	ASN	0	0.008	-0.012	22.706	0.400	0.400	0.000	0.000	0.000	0.000
175	B	180	TRP	0	0.007	-0.010	24.982	0.689	0.689	0.000	0.000	0.000	0.000
176	B	181	VAL	0	-0.013	0.004	27.517	0.405	0.405	0.000	0.000	0.000	0.000
177	B	182	GLN	0	0.067	0.021	28.383	0.609	0.609	0.000	0.000	0.000	0.000
178	B	183	PHE	0	-0.017	-0.006	27.177	0.249	0.249	0.000	0.000	0.000	0.000
179	B	184	TYR	0	-0.024	-0.043	30.081	0.346	0.346	0.000	0.000	0.000	0.000
180	B	185	LEU	0	-0.035	-0.014	33.279	0.334	0.334	0.000	0.000	0.000	0.000
181	B	186	GLN	0	0.029	-0.014	31.610	0.377	0.377	0.000	0.000	0.000	0.000
182	B	187	GLU	-1	-0.796	-0.892	33.489	-9.250	-9.250	0.000	0.000	0.000	0.000
183	B	188	LYS	1	0.858	0.921	35.251	8.237	8.237	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.693	0.839	36.612	8.740	8.740	0.000	0.000	0.000	0.000
185	B	190	LYS	1	0.903	0.952	38.097	7.644	7.644	0.000	0.000	0.000	0.000
186	B	191	ASN	0	0.024	0.030	34.817	0.215	0.215	0.000	0.000	0.000	0.000
187	B	192	ILE	0	-0.069	-0.025	29.819	-0.222	-0.222	0.000	0.000	0.000	0.000
188	B	193	ASP	-1	-0.813	-0.891	33.293	-8.714	-8.714	0.000	0.000	0.000	0.000
189	B	194	TYR	0	-0.031	-0.031	28.769	-0.548	-0.548	0.000	0.000	0.000	0.000
190	B	195	LYS	1	0.793	0.878	30.228	9.401	9.401	0.000	0.000	0.000	0.000
191	B	196	GLY	0	0.040	0.023	30.452	0.070	0.070	0.000	0.000	0.000	0.000
192	B	197	TYR	0	-0.010	-0.005	26.031	-0.588	-0.588	0.000	0.000	0.000	0.000
193	B	198	VAL	0	-0.005	-0.009	21.907	0.155	0.155	0.000	0.000	0.000	0.000
194	B	199	ALA	0	-0.028	-0.025	22.640	-0.279	-0.279	0.000	0.000	0.000	0.000
195	B	200	ARG	1	0.951	0.980	16.388	18.682	18.682	0.000	0.000	0.000	0.000
196	B	201	GLN	0	0.043	0.023	19.671	0.248	0.248	0.000	0.000	0.000	0.000
197	B	202	ASN	0	-0.038	0.000	21.130	0.739	0.739	0.000	0.000	0.000	0.000
198	B	203	LYS	1	0.922	0.979	20.640	14.106	14.106	0.000	0.000	0.000	0.000
199	B	204	SER	0	0.062	0.037	22.552	0.695	0.695	0.000	0.000	0.000	0.000
200	B	205	ARG	1	0.843	0.902	24.964	9.982	9.982	0.000	0.000	0.000	0.000
201	B	206	PRO	0	-0.015	0.009	24.952	0.078	0.078	0.000	0.000	0.000	0.000
202	B	207	ASP	-1	-0.843	-0.931	26.924	-10.510	-10.510	0.000	0.000	0.000	0.000
203	B	208	GLU	-1	-0.847	-0.916	29.006	-9.170	-9.170	0.000	0.000	0.000	0.000
204	B	209	ASP	-1	-0.851	-0.899	29.968	-9.770	-9.770	0.000	0.000	0.000	0.000
205	B	210	ASP	-1	-0.874	-0.931	24.192	-13.256	-13.256	0.000	0.000	0.000	0.000
206	B	211	GLN	0	-0.007	-0.008	23.746	0.187	0.187	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.026	-0.014	18.316	-0.388	-0.388	0.000	0.000	0.000	0.000
208	B	213	LEU	0	0.012	0.026	21.666	-0.102	-0.102	0.000	0.000	0.000	0.000
209	B	214	ASN	0	0.001	0.020	18.250	-0.665	-0.665	0.000	0.000	0.000	0.000
210	B	215	LEU	0	0.037	0.021	22.126	0.456	0.456	0.000	0.000	0.000	0.000
211	B	216	GLN	0	-0.024	-0.024	24.443	-0.597	-0.597	0.000	0.000	0.000	0.000
212	B	217	PHE	0	0.025	0.000	25.556	0.267	0.267	0.000	0.000	0.000	0.000
213	B	218	ASN	0	0.004	0.005	28.890	-0.584	-0.584	0.000	0.000	0.000	0.000
214	B	219	TRP	0	0.011	-0.005	30.376	-0.036	-0.036	0.000	0.000	0.000	0.000
215	B	220	LYS	1	0.874	0.921	32.179	8.595	8.595	0.000	0.000	0.000	0.000
216	B	221	GLU	-1	-0.923	-0.966	35.590	-8.263	-8.263	0.000	0.000	0.000	0.000
217	B	222	MET	0	-0.044	-0.002	30.191	-0.126	-0.126	0.000	0.000	0.000	0.000
218	B	223	VAL	0	-0.010	-0.009	28.658	-0.198	-0.198	0.000	0.000	0.000	0.000
219	B	224	LYS	1	0.881	0.971	22.738	12.872	12.872	0.000	0.000	0.000	0.000
220	B	225	PRO	0	0.001	-0.002	21.622	0.058	0.058	0.000	0.000	0.000	0.000
221	B	226	VAL	0	-0.012	-0.021	20.312	0.045	0.045	0.000	0.000	0.000	0.000
222	B	227	GLY	0	0.024	0.013	20.027	-0.666	-0.666	0.000	0.000	0.000	0.000
223	B	228	SER	0	-0.073	-0.053	17.293	0.109	0.109	0.000	0.000	0.000	0.000
224	B	229	SER	0	0.008	0.019	19.342	-0.134	-0.134	0.000	0.000	0.000	0.000
225	B	230	PHE	0	0.039	0.011	17.019	-0.174	-0.174	0.000	0.000	0.000	0.000
226	B	231	ILE	0	0.013	-0.003	22.294	0.526	0.526	0.000	0.000	0.000	0.000
227	B	232	GLY	0	0.028	0.024	25.930	-0.053	-0.053	0.000	0.000	0.000	0.000
228	B	233	VAL	0	-0.004	-0.019	22.929	0.329	0.329	0.000	0.000	0.000	0.000
229	B	234	SER	0	-0.025	-0.014	26.249	0.147	0.147	0.000	0.000	0.000	0.000
230	B	235	PRO	0	0.028	0.009	25.671	-0.491	-0.491	0.000	0.000	0.000	0.000
231	B	236	GLU	-1	-0.756	-0.901	25.345	-11.038	-11.038	0.000	0.000	0.000	0.000
232	B	237	PHE	0	0.001	0.011	19.633	-0.471	-0.471	0.000	0.000	0.000	0.000
233	B	238	GLU	-1	-0.840	-0.912	20.754	-13.862	-13.862	0.000	0.000	0.000	0.000
234	B	239	PHE	0	0.032	0.013	20.401	-0.707	-0.707	0.000	0.000	0.000	0.000
235	B	240	ALA	0	0.010	0.015	21.395	-0.388	-0.388	0.000	0.000	0.000	0.000
236	B	241	LEU	0	-0.036	-0.007	16.378	-0.767	-0.767	0.000	0.000	0.000	0.000
237	B	242	TYR	0	0.029	0.003	16.348	-1.396	-1.396	0.000	0.000	0.000	0.000
238	B	243	THR	0	0.013	-0.006	17.329	-0.299	-0.299	0.000	0.000	0.000	0.000
239	B	244	ILE	0	-0.034	-0.024	15.341	-0.278	-0.278	0.000	0.000	0.000	0.000
240	B	245	VAL	0	-0.009	-0.012	11.487	-0.895	-0.895	0.000	0.000	0.000	0.000
241	B	246	PHE	0	-0.036	0.000	13.652	-1.017	-1.017	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.007	-0.001	15.907	-0.290	-0.290	0.000	0.000	0.000	0.000
243	B	248	ALA	0	-0.022	0.010	11.953	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	249	SER	0	-0.029	-0.019	10.581	-0.614	-0.614	0.000	0.000	0.000	0.000
245	B	250	GLN	0	0.068	0.027	13.140	0.973	0.973	0.000	0.000	0.000	0.000
246	B	251	GLU	-1	-0.887	-0.910	10.717	-21.038	-21.038	0.000	0.000	0.000	0.000
247	B	252	LYS	1	0.850	0.900	13.047	20.183	20.183	0.000	0.000	0.000	0.000
248	B	253	MET	0	-0.046	-0.019	10.265	0.416	0.416	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.015	0.021	8.629	-0.813	-0.813	0.000	0.000	0.000	0.000
250	B	255	ARG	1	0.874	0.921	6.189	31.081	31.081	0.000	0.000	0.000	0.000
251	B	256	GLU	-1	-0.819	-0.894	5.907	-39.950	-39.950	0.000	0.000	0.000	0.000
252	B	257	VAL	0	-0.015	-0.001	5.131	2.313	2.313	0.000	0.000	0.000	0.000
253	B	258	VAL	0	-0.032	-0.002	7.475	-0.791	-0.791	0.000	0.000	0.000	0.000
254	B	259	ARG	1	0.877	0.923	10.917	23.144	23.144	0.000	0.000	0.000	0.000
255	B	260	LEU	0	-0.007	-0.007	13.862	0.299	0.299	0.000	0.000	0.000	0.000
256	B	261	GLU	-1	-0.854	-0.929	17.176	-12.947	-12.947	0.000	0.000	0.000	0.000
257	B	262	GLU	-1	-0.837	-0.881	18.211	-14.537	-14.537	0.000	0.000	0.000	0.000
258	B	263	TYR	0	-0.029	-0.033	17.341	-0.616	-0.616	0.000	0.000	0.000	0.000
259	B	264	GLU	-1	-0.917	-0.940	11.209	-29.827	-29.827	0.000	0.000	0.000	0.000
260	B	265	LEU	0	0.011	-0.006	12.509	0.590	0.590	0.000	0.000	0.000	0.000
261	B	266	GLN	0	0.004	0.005	6.441	0.147	0.147	0.000	0.000	0.000	0.000
262	B	267	ILE	0	0.028	0.012	10.044	2.305	2.305	0.000	0.000	0.000	0.000
263	B	268	VAL	0	-0.050	-0.031	10.130	-2.328	-2.328	0.000	0.000	0.000	0.000
264	B	269	VAL	0	0.018	0.011	11.973	1.778	1.778	0.000	0.000	0.000	0.000
265	B	270	ASN	0	-0.013	-0.007	13.290	-1.089	-1.089	0.000	0.000	0.000	0.000
266	B	271	ARG	1	0.787	0.880	11.620	22.440	22.440	0.000	0.000	0.000	0.000
267	B	272	HIS	0	0.014	0.005	17.770	-0.286	-0.286	0.000	0.000	0.000	0.000
268	B	273	GLY	0	0.003	-0.002	20.413	0.693	0.693	0.000	0.000	0.000	0.000
269	B	274	ARG	1	0.924	0.946	20.635	11.692	11.692	0.000	0.000	0.000	0.000
270	B	275	TYR	0	0.025	0.035	22.849	0.153	0.153	0.000	0.000	0.000	0.000
271	B	276	ILE	0	-0.017	0.011	17.900	-0.721	-0.721	0.000	0.000	0.000	0.000
272	B	277	GLY	0	-0.017	0.002	19.192	0.751	0.751	0.000	0.000	0.000	0.000
273	B	278	THR	0	0.026	0.008	18.580	0.102	0.102	0.000	0.000	0.000	0.000
274	B	279	ALA	0	-0.006	-0.014	16.304	-0.976	-0.976	0.000	0.000	0.000	0.000
275	B	280	TYR	0	0.015	0.017	14.354	0.243	0.243	0.000	0.000	0.000	0.000
276	B	281	PRO	0	-0.005	0.013	14.286	-1.659	-1.659	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.020	-0.016	12.091	0.634	0.634	0.000	0.000	0.000	0.000
278	B	283	LEU	0	-0.007	-0.006	13.073	-1.571	-1.571	0.000	0.000	0.000	0.000
279	B	284	LEU	0	-0.048	-0.015	8.641	0.048	0.048	0.000	0.000	0.000	0.000
280	B	285	SER	0	-0.038	-0.035	13.187	1.258	1.258	0.000	0.000	0.000	0.000
281	B	286	THR	0	0.016	0.000	15.545	0.118	0.118	0.000	0.000	0.000	0.000
282	B	287	ASN	0	0.016	0.004	18.963	-0.114	-0.114	0.000	0.000	0.000	0.000
283	B	288	ASN	0	-0.103	-0.056	16.255	-1.076	-1.076	0.000	0.000	0.000	0.000
284	B	289	PRO	-1	-0.860	-0.927	17.734	-15.947	-15.947	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLY)