FMO DATABASE

FMODB ID: 7NRQK

Calculation Name: 7QQL-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoserine | glycerol | calcium ion

Ligand 3-letter code: SEP | GOL | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7QQL

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6367828.96175
FMO2-HF: Nuclear repulsion	6207832.506746
FMO2-HF: Total energy	-159996.455004
FMO2-MP2: Total energy	-160463.862287

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(A:70:ASN)

Summations of interaction energy for fragment #1(A:70:ASN)

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.
-200.098	-197.277	15.106	-9.388	-8.54	-0.098

Interaction energy analysis for fragmet #1(A:70:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.870

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	72	ARG	1	0.744	0.851	3.089	60.318	63.968	0.195	-1.246	-2.600	0.001
4	A	73	THR	0	0.034	0.013	5.672	-0.404	-0.404	-0.001	-0.003	0.004	0.000
47	A	116	PHE	0	0.018	-0.005	4.605	1.393	1.486	-0.001	-0.002	-0.090	0.000
84	A	153	GLU	-1	-0.810	-0.903	1.775	-123.548	-126.298	14.896	-7.293	-4.853	-0.092
85	A	154	TYR	-1	-0.891	-0.920	3.109	-28.943	-28.320	0.004	-0.146	-0.481	-0.001
86	A	155	LEU	0	-0.055	-0.021	3.273	-16.328	-15.123	0.013	-0.698	-0.520	-0.006
5	A	74	VAL	0	0.014	0.013	8.974	0.527	0.527	0.000	0.000	0.000	0.000
6	A	75	THR	0	-0.008	-0.007	11.481	0.222	0.222	0.000	0.000	0.000	0.000
7	A	76	LEU	0	-0.018	-0.002	13.926	0.219	0.219	0.000	0.000	0.000	0.000
8	A	77	ARG	1	0.859	0.933	17.076	12.570	12.570	0.000	0.000	0.000	0.000
9	A	78	ARG	1	0.799	0.880	20.592	13.240	13.240	0.000	0.000	0.000	0.000
10	A	79	GLN	0	-0.037	-0.030	20.389	0.708	0.708	0.000	0.000	0.000	0.000
11	A	80	PRO	0	-0.010	-0.022	24.616	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	81	VAL	0	-0.016	-0.001	25.908	0.189	0.189	0.000	0.000	0.000	0.000
13	A	82	GLY	0	0.052	0.030	24.053	-0.393	-0.393	0.000	0.000	0.000	0.000
14	A	83	GLY	0	-0.013	0.001	23.205	-0.530	-0.530	0.000	0.000	0.000	0.000
15	A	84	LEU	0	0.008	-0.005	18.683	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	85	GLY	0	0.064	0.037	18.302	-0.796	-0.796	0.000	0.000	0.000	0.000
17	A	86	LEU	0	0.000	0.005	15.092	-0.704	-0.704	0.000	0.000	0.000	0.000
18	A	87	SER	0	-0.073	-0.043	17.434	1.401	1.401	0.000	0.000	0.000	0.000
19	A	88	ILE	0	0.048	0.039	15.416	-1.230	-1.230	0.000	0.000	0.000	0.000
20	A	89	LYS	1	0.915	0.971	15.702	20.777	20.777	0.000	0.000	0.000	0.000
21	A	90	GLY	0	0.045	0.023	16.777	-1.161	-1.161	0.000	0.000	0.000	0.000
22	A	91	GLY	0	0.086	0.028	18.148	0.220	0.220	0.000	0.000	0.000	0.000
23	A	92	SER	0	-0.008	-0.010	18.927	0.409	0.409	0.000	0.000	0.000	0.000
24	A	93	GLU	-1	-0.827	-0.922	20.589	-13.753	-13.753	0.000	0.000	0.000	0.000
25	A	94	HIS	0	-0.081	-0.046	20.319	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	95	ASN	0	-0.054	-0.022	20.278	-0.488	-0.488	0.000	0.000	0.000	0.000
27	A	96	VAL	0	-0.017	0.003	15.619	-0.562	-0.562	0.000	0.000	0.000	0.000
28	A	97	PRO	0	0.036	0.017	11.617	0.509	0.509	0.000	0.000	0.000	0.000
29	A	98	VAL	0	0.020	0.020	14.216	0.228	0.228	0.000	0.000	0.000	0.000
30	A	99	VAL	0	-0.032	-0.015	10.876	-1.812	-1.812	0.000	0.000	0.000	0.000
31	A	100	ILE	0	0.010	0.007	11.009	2.423	2.423	0.000	0.000	0.000	0.000
32	A	101	SER	0	-0.063	-0.046	13.832	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	102	LYS	1	0.912	0.953	16.562	15.622	15.622	0.000	0.000	0.000	0.000
34	A	103	ILE	0	0.070	0.044	12.427	-0.484	-0.484	0.000	0.000	0.000	0.000
35	A	104	PHE	0	-0.120	-0.070	16.335	0.668	0.668	0.000	0.000	0.000	0.000
36	A	105	GLU	-1	-0.883	-0.941	18.642	-14.283	-14.283	0.000	0.000	0.000	0.000
37	A	106	ASP	-1	-0.903	-0.942	19.073	-12.703	-12.703	0.000	0.000	0.000	0.000
38	A	107	GLN	0	-0.026	-0.009	19.566	0.137	0.137	0.000	0.000	0.000	0.000
39	A	108	ALA	0	-0.013	-0.006	17.907	-0.735	-0.735	0.000	0.000	0.000	0.000
40	A	109	ALA	0	0.007	-0.004	14.184	-0.585	-0.585	0.000	0.000	0.000	0.000
41	A	110	ASP	-1	-0.842	-0.913	13.341	-19.151	-19.151	0.000	0.000	0.000	0.000
42	A	111	GLN	0	-0.039	-0.022	14.094	-0.632	-0.632	0.000	0.000	0.000	0.000
43	A	112	THR	0	-0.051	-0.029	11.317	-0.675	-0.675	0.000	0.000	0.000	0.000
44	A	113	GLY	0	0.013	0.012	10.581	-0.711	-0.711	0.000	0.000	0.000	0.000
45	A	114	MET	0	-0.078	-0.042	6.133	-1.930	-1.930	0.000	0.000	0.000	0.000
46	A	115	LEU	0	-0.016	0.000	7.086	-3.942	-3.942	0.000	0.000	0.000	0.000
48	A	117	VAL	0	-0.035	-0.024	9.851	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	118	GLY	0	0.031	0.012	10.820	-0.353	-0.353	0.000	0.000	0.000	0.000
50	A	119	ASP	-1	-0.742	-0.846	6.229	-47.060	-47.060	0.000	0.000	0.000	0.000
51	A	120	ALA	0	-0.028	-0.013	7.541	4.625	4.625	0.000	0.000	0.000	0.000
52	A	121	VAL	0	-0.011	-0.022	8.638	-3.099	-3.099	0.000	0.000	0.000	0.000
53	A	122	LEU	0	-0.036	-0.017	6.825	0.250	0.250	0.000	0.000	0.000	0.000
54	A	123	GLN	0	0.011	-0.005	11.291	2.284	2.284	0.000	0.000	0.000	0.000
55	A	124	VAL	0	0.016	0.008	14.022	-0.788	-0.788	0.000	0.000	0.000	0.000
56	A	125	ASN	0	0.001	-0.014	17.064	0.240	0.240	0.000	0.000	0.000	0.000
57	A	126	GLY	0	0.011	0.019	16.696	0.781	0.781	0.000	0.000	0.000	0.000
58	A	127	ILE	0	-0.049	-0.016	17.690	0.252	0.252	0.000	0.000	0.000	0.000
59	A	128	HIS	0	-0.052	-0.050	13.825	-0.307	-0.307	0.000	0.000	0.000	0.000
60	A	129	VAL	0	-0.024	-0.016	14.650	1.221	1.221	0.000	0.000	0.000	0.000
61	A	130	GLU	-1	-0.836	-0.904	11.693	-22.600	-22.600	0.000	0.000	0.000	0.000
62	A	131	ASN	0	-0.077	-0.039	14.018	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	132	ALA	0	0.025	0.029	17.363	1.030	1.030	0.000	0.000	0.000	0.000
64	A	133	THR	0	-0.032	-0.033	19.134	-0.491	-0.491	0.000	0.000	0.000	0.000
65	A	134	HIS	0	-0.051	-0.045	19.642	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	135	GLU	-1	-0.836	-0.924	21.302	-12.138	-12.138	0.000	0.000	0.000	0.000
67	A	136	GLU	-1	-0.832	-0.887	21.972	-13.771	-13.771	0.000	0.000	0.000	0.000
68	A	137	VAL	0	0.016	0.008	16.696	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	138	VAL	0	-0.024	-0.002	20.065	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	139	HIS	0	-0.040	-0.032	22.553	0.224	0.224	0.000	0.000	0.000	0.000
71	A	140	LEU	0	-0.002	0.012	20.058	0.301	0.301	0.000	0.000	0.000	0.000
72	A	141	LEU	0	0.021	0.002	17.068	0.135	0.135	0.000	0.000	0.000	0.000
73	A	142	ARG	1	0.888	0.949	21.227	12.397	12.397	0.000	0.000	0.000	0.000
74	A	143	ASN	0	-0.012	-0.016	24.963	0.697	0.697	0.000	0.000	0.000	0.000
75	A	144	ALA	0	-0.036	0.004	21.503	0.308	0.308	0.000	0.000	0.000	0.000
76	A	145	GLY	0	0.014	0.012	23.273	-0.173	-0.173	0.000	0.000	0.000	0.000
77	A	146	ASP	-1	-0.843	-0.927	24.356	-11.597	-11.597	0.000	0.000	0.000	0.000
78	A	147	GLU	-1	-0.930	-0.967	20.550	-13.337	-13.337	0.000	0.000	0.000	0.000
79	A	148	VAL	0	-0.017	0.012	17.937	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	149	THR	0	0.015	0.010	14.363	-0.741	-0.741	0.000	0.000	0.000	0.000
81	A	150	ILE	0	0.003	0.008	12.383	0.400	0.400	0.000	0.000	0.000	0.000
82	A	151	THR	0	-0.035	-0.020	8.764	-0.426	-0.426	0.000	0.000	0.000	0.000
83	A	152	VAL	0	0.027	0.011	6.591	1.418	1.418	0.000	0.000	0.000	0.000
87	A	156	ARG	1	0.867	0.913	6.054	36.091	36.091	0.000	0.000	0.000	0.000
88	A	157	GLU	-1	-0.763	-0.866	8.188	-24.126	-24.126	0.000	0.000	0.000	0.000
89	A	158	ALA	0	0.002	0.009	10.332	-1.981	-1.981	0.000	0.000	0.000	0.000
90	A	159	PRO	0	-0.008	-0.015	9.944	1.525	1.525	0.000	0.000	0.000	0.000
91	A	160	GLY	0	0.065	0.037	12.984	0.632	0.632	0.000	0.000	0.000	0.000
92	A	161	SER	0	0.014	-0.015	16.167	0.577	0.577	0.000	0.000	0.000	0.000
93	A	162	ALA	0	-0.064	-0.026	13.316	0.452	0.452	0.000	0.000	0.000	0.000
94	A	163	TYR	0	-0.065	-0.018	15.038	0.686	0.686	0.000	0.000	0.000	0.000
95	A	164	THR	0	-0.026	-0.024	16.535	0.849	0.849	0.000	0.000	0.000	0.000
96	A	165	ASN	0	-0.065	-0.020	19.929	0.345	0.345	0.000	0.000	0.000	0.000
97	A	166	PHE	0	0.027	0.014	20.414	-0.567	-0.567	0.000	0.000	0.000	0.000
98	A	167	ASP	-1	-0.793	-0.902	18.584	-16.172	-16.172	0.000	0.000	0.000	0.000
99	A	168	ALA	0	0.037	0.023	20.817	-0.387	-0.387	0.000	0.000	0.000	0.000
100	A	169	GLU	-1	-0.868	-0.929	20.913	-13.167	-13.167	0.000	0.000	0.000	0.000
101	A	170	ARG	1	0.781	0.883	14.528	17.393	17.393	0.000	0.000	0.000	0.000
102	A	171	ASP	-1	-0.731	-0.845	17.721	-15.992	-15.992	0.000	0.000	0.000	0.000
103	A	172	ALA	0	0.015	0.007	19.822	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	173	LEU	0	-0.008	0.000	15.269	0.213	0.213	0.000	0.000	0.000	0.000
105	A	174	ASN	0	-0.016	-0.002	13.607	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	175	ILE	0	0.074	0.033	17.042	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	176	GLU	-1	-0.908	-0.956	19.982	-13.626	-13.626	0.000	0.000	0.000	0.000
108	A	177	THR	0	-0.041	-0.042	13.949	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	178	ALA	0	0.025	0.025	17.433	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	179	ILE	0	-0.012	-0.007	18.790	0.542	0.542	0.000	0.000	0.000	0.000
111	A	180	LYS	1	0.815	0.900	19.308	14.076	14.076	0.000	0.000	0.000	0.000
112	A	181	THR	0	-0.015	-0.002	16.994	-0.369	-0.369	0.000	0.000	0.000	0.000
113	A	182	LYS	1	0.893	0.935	18.961	14.542	14.542	0.000	0.000	0.000	0.000
114	A	183	GLY	0	0.012	0.002	20.586	-0.380	-0.380	0.000	0.000	0.000	0.000
115	A	184	VAL	0	-0.037	0.001	21.570	0.375	0.375	0.000	0.000	0.000	0.000
116	A	185	ASP	-1	-0.792	-0.858	16.522	-18.024	-18.024	0.000	0.000	0.000	0.000
117	A	186	GLU	-1	-0.846	-0.948	19.814	-13.096	-13.096	0.000	0.000	0.000	0.000
118	A	187	VAL	0	0.020	0.028	18.467	0.260	0.260	0.000	0.000	0.000	0.000
119	A	188	THR	0	-0.049	-0.048	16.259	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	189	ILE	0	-0.038	-0.022	18.586	0.350	0.350	0.000	0.000	0.000	0.000
121	A	190	VAL	0	-0.002	0.002	22.077	0.441	0.441	0.000	0.000	0.000	0.000
122	A	191	ASN	0	-0.039	-0.011	19.339	0.429	0.429	0.000	0.000	0.000	0.000
123	A	192	ILE	0	0.001	0.019	17.926	0.061	0.061	0.000	0.000	0.000	0.000
124	A	193	LEU	0	0.001	-0.007	21.820	0.475	0.475	0.000	0.000	0.000	0.000
125	A	194	THR	0	-0.063	-0.051	25.192	0.548	0.548	0.000	0.000	0.000	0.000
126	A	195	ASN	0	-0.056	-0.018	23.058	0.672	0.672	0.000	0.000	0.000	0.000
127	A	196	ARG	1	0.820	0.886	19.974	13.793	13.793	0.000	0.000	0.000	0.000
128	A	197	SER	0	0.038	0.027	26.939	0.193	0.193	0.000	0.000	0.000	0.000
129	A	198	ASN	0	-0.013	-0.039	30.065	-0.229	-0.229	0.000	0.000	0.000	0.000
130	A	199	GLU	-1	-0.880	-0.947	31.851	-9.110	-9.110	0.000	0.000	0.000	0.000
131	A	200	GLN	0	0.042	0.029	26.746	-0.245	-0.245	0.000	0.000	0.000	0.000
132	A	201	ARG	1	0.813	0.903	27.452	9.912	9.912	0.000	0.000	0.000	0.000
133	A	202	GLN	0	-0.032	-0.017	28.900	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	203	ASP	-1	-0.897	-0.947	27.630	-10.702	-10.702	0.000	0.000	0.000	0.000
135	A	204	ILE	0	-0.046	-0.030	23.765	-0.259	-0.259	0.000	0.000	0.000	0.000
136	A	205	ALA	0	0.021	0.005	26.222	-0.225	-0.225	0.000	0.000	0.000	0.000
137	A	206	PHE	0	-0.005	0.000	29.030	0.071	0.071	0.000	0.000	0.000	0.000
138	A	207	ALA	0	0.007	0.011	24.354	0.025	0.025	0.000	0.000	0.000	0.000
139	A	208	TYR	0	0.030	0.001	23.376	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	209	GLN	0	0.018	0.023	26.100	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	210	ARG	1	0.922	0.969	26.441	11.319	11.319	0.000	0.000	0.000	0.000
142	A	211	ARG	1	0.868	0.933	19.341	14.859	14.859	0.000	0.000	0.000	0.000
143	A	212	THR	0	-0.038	-0.037	24.121	0.208	0.208	0.000	0.000	0.000	0.000
144	A	213	LYS	1	0.825	0.912	26.591	10.853	10.853	0.000	0.000	0.000	0.000
145	A	214	LYS	1	0.917	0.982	25.900	12.044	12.044	0.000	0.000	0.000	0.000
146	A	215	GLU	-1	-0.889	-0.958	29.969	-9.100	-9.100	0.000	0.000	0.000	0.000
147	A	216	LEU	0	0.003	0.009	26.077	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	217	ALA	0	0.042	0.020	29.390	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	218	SER	0	0.028	0.015	32.104	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	219	ALA	0	-0.042	-0.029	27.282	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	220	LEU	0	0.042	0.009	24.959	-0.178	-0.178	0.000	0.000	0.000	0.000
152	A	221	LYS	1	0.845	0.925	28.635	8.694	8.694	0.000	0.000	0.000	0.000
153	A	222	SER	0	-0.059	-0.025	30.107	0.262	0.262	0.000	0.000	0.000	0.000
154	A	223	ALA	0	-0.040	-0.007	25.468	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	224	LEU	0	0.013	0.019	25.782	-0.294	-0.294	0.000	0.000	0.000	0.000
156	A	225	SER	0	0.024	0.008	29.001	0.356	0.356	0.000	0.000	0.000	0.000
157	A	226	GLY	0	0.027	0.013	32.037	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	227	HIS	0	-0.001	-0.008	34.026	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	228	LEU	0	0.030	0.018	26.355	0.031	0.031	0.000	0.000	0.000	0.000
160	A	229	GLU	-1	-0.824	-0.903	30.857	-9.168	-9.168	0.000	0.000	0.000	0.000
161	A	230	THR	0	-0.047	-0.027	32.196	0.119	0.119	0.000	0.000	0.000	0.000
162	A	231	VAL	0	0.003	-0.002	30.784	0.086	0.086	0.000	0.000	0.000	0.000
163	A	232	ILE	0	0.001	0.008	27.143	0.006	0.006	0.000	0.000	0.000	0.000
164	A	233	LEU	0	-0.014	-0.021	30.675	0.051	0.051	0.000	0.000	0.000	0.000
165	A	234	GLY	0	-0.031	-0.003	33.457	0.252	0.252	0.000	0.000	0.000	0.000
166	A	235	LEU	0	0.004	-0.007	29.824	0.112	0.112	0.000	0.000	0.000	0.000
167	A	236	LEU	0	-0.009	-0.006	28.479	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	237	LYS	1	0.870	0.973	32.382	8.589	8.589	0.000	0.000	0.000	0.000
169	A	238	THR	0	0.088	0.048	36.011	0.013	0.013	0.000	0.000	0.000	0.000
170	A	239	PRO	0	0.028	-0.002	37.565	0.140	0.140	0.000	0.000	0.000	0.000
171	A	240	ALA	0	0.036	0.020	39.915	0.114	0.114	0.000	0.000	0.000	0.000
172	A	241	GLN	0	0.070	0.031	38.762	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	242	TYR	0	-0.059	-0.010	38.556	0.011	0.011	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.717	-0.827	40.540	-7.250	-7.250	0.000	0.000	0.000	0.000
175	A	244	ALA	0	0.003	-0.003	43.996	0.171	0.171	0.000	0.000	0.000	0.000
176	A	245	SER	0	-0.075	-0.047	41.491	0.055	0.055	0.000	0.000	0.000	0.000
177	A	246	GLU	-1	-0.827	-0.914	41.366	-7.507	-7.507	0.000	0.000	0.000	0.000
178	A	247	LEU	0	-0.013	-0.002	44.671	0.157	0.157	0.000	0.000	0.000	0.000
179	A	248	LYS	1	0.880	0.953	46.828	6.370	6.370	0.000	0.000	0.000	0.000
180	A	249	ALA	0	-0.045	-0.025	44.920	0.080	0.080	0.000	0.000	0.000	0.000
181	A	250	SER	0	-0.074	-0.049	47.078	0.114	0.114	0.000	0.000	0.000	0.000
182	A	251	MET	0	0.003	0.013	49.714	0.175	0.175	0.000	0.000	0.000	0.000
183	A	252	LYS	1	0.947	0.983	46.492	6.780	6.780	0.000	0.000	0.000	0.000
184	A	253	GLY	0	-0.030	-0.007	51.119	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	254	LEU	0	-0.032	-0.032	53.025	0.029	0.029	0.000	0.000	0.000	0.000
186	A	255	GLY	0	0.000	0.002	54.938	0.122	0.122	0.000	0.000	0.000	0.000
187	A	256	THR	0	-0.024	-0.002	53.737	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	257	ASP	-1	-0.769	-0.828	48.568	-6.595	-6.595	0.000	0.000	0.000	0.000
189	A	258	GLU	-1	-0.841	-0.938	51.687	-5.841	-5.841	0.000	0.000	0.000	0.000
190	A	259	ASP	-1	-0.904	-0.954	49.969	-6.251	-6.251	0.000	0.000	0.000	0.000
191	A	260	SER	0	-0.046	-0.068	47.479	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	261	LEU	0	0.013	0.021	49.042	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	262	ILE	0	-0.013	-0.022	51.663	0.011	0.011	0.000	0.000	0.000	0.000
194	A	263	GLU	-1	-0.784	-0.844	45.062	-7.075	-7.075	0.000	0.000	0.000	0.000
195	A	264	ILE	0	-0.007	0.023	45.530	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	265	ILE	0	-0.005	-0.014	48.753	0.017	0.017	0.000	0.000	0.000	0.000
197	A	266	CYS	0	-0.053	-0.012	52.309	0.135	0.135	0.000	0.000	0.000	0.000
198	A	267	SER	0	-0.004	-0.027	47.982	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	268	ARG	1	0.751	0.861	43.076	7.100	7.100	0.000	0.000	0.000	0.000
200	A	269	THR	0	-0.044	-0.052	48.319	0.169	0.169	0.000	0.000	0.000	0.000
201	A	270	ASN	0	0.000	-0.033	50.854	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	271	GLN	0	-0.001	0.002	47.625	0.050	0.050	0.000	0.000	0.000	0.000
203	A	272	GLU	-1	-0.809	-0.882	45.127	-7.065	-7.065	0.000	0.000	0.000	0.000
204	A	273	LEU	0	0.032	0.012	47.598	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	274	GLN	0	-0.063	-0.023	50.600	0.047	0.047	0.000	0.000	0.000	0.000
206	A	275	GLU	-1	-0.791	-0.857	44.680	-7.031	-7.031	0.000	0.000	0.000	0.000
207	A	276	ILE	0	-0.009	-0.009	46.024	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	277	ASN	0	-0.074	-0.055	47.838	0.051	0.051	0.000	0.000	0.000	0.000
209	A	278	ARG	1	0.804	0.878	44.335	7.020	7.020	0.000	0.000	0.000	0.000
210	A	279	VAL	0	0.023	0.003	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	280	TYR	0	-0.036	-0.056	46.705	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	281	LYS	1	0.872	0.948	48.722	5.870	5.870	0.000	0.000	0.000	0.000
213	A	282	GLU	-1	-0.994	-0.982	44.279	-7.160	-7.160	0.000	0.000	0.000	0.000
214	A	283	MET	0	0.024	0.027	42.277	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	284	TYR	0	0.007	-0.017	44.231	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	285	LYS	1	0.847	0.933	48.008	6.733	6.733	0.000	0.000	0.000	0.000
217	A	286	THR	0	-0.047	-0.034	52.551	0.104	0.104	0.000	0.000	0.000	0.000
218	A	287	ASP	-1	-0.798	-0.897	53.380	-5.748	-5.748	0.000	0.000	0.000	0.000
219	A	288	LEU	0	0.072	0.043	51.124	0.061	0.061	0.000	0.000	0.000	0.000
220	A	289	GLU	-1	-0.827	-0.901	53.985	-5.280	-5.280	0.000	0.000	0.000	0.000
221	A	290	LYS	1	0.828	0.888	57.404	5.486	5.486	0.000	0.000	0.000	0.000
222	A	291	ASP	-1	-0.729	-0.807	53.277	-5.926	-5.926	0.000	0.000	0.000	0.000
223	A	292	ILE	0	0.074	0.027	54.140	0.060	0.060	0.000	0.000	0.000	0.000
224	A	293	ILE	0	-0.096	-0.040	57.359	0.090	0.090	0.000	0.000	0.000	0.000
225	A	294	SER	0	-0.088	-0.043	58.658	0.125	0.125	0.000	0.000	0.000	0.000
226	A	295	ASP	-1	-0.822	-0.911	55.590	-5.668	-5.668	0.000	0.000	0.000	0.000
227	A	296	THR	0	-0.029	-0.012	57.963	0.017	0.017	0.000	0.000	0.000	0.000
228	A	297	SER	0	-0.011	-0.014	60.579	0.107	0.107	0.000	0.000	0.000	0.000
229	A	298	GLY	0	0.034	0.015	64.175	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	299	ASP	-1	-0.831	-0.929	65.988	-4.725	-4.725	0.000	0.000	0.000	0.000
231	A	300	PHE	0	0.067	0.030	56.764	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	301	ARG	1	0.919	0.966	61.077	4.969	4.969	0.000	0.000	0.000	0.000
233	A	302	LYS	1	0.837	0.912	61.686	4.627	4.627	0.000	0.000	0.000	0.000
234	A	303	LEU	0	0.019	0.016	59.689	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	304	MET	0	0.012	0.014	56.321	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	305	VAL	0	0.003	-0.006	57.663	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	306	ALA	0	-0.042	-0.026	59.688	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	307	LEU	0	-0.006	0.001	55.936	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	308	ALA	0	0.047	0.018	54.683	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	309	LYS	1	0.767	0.878	55.090	5.196	5.196	0.000	0.000	0.000	0.000
241	A	310	GLY	0	0.016	0.011	54.557	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	311	ARG	1	0.892	0.942	55.407	5.398	5.398	0.000	0.000	0.000	0.000
243	A	312	ARG	1	0.840	0.930	56.642	5.664	5.664	0.000	0.000	0.000	0.000
244	A	313	ALA	0	0.010	0.012	58.706	-0.058	-0.058	0.000	0.000	0.000	0.000
245	A	314	GLU	-1	-0.861	-0.930	54.963	-5.991	-5.991	0.000	0.000	0.000	0.000
246	A	315	ASP	-1	-0.951	-0.994	56.534	-5.479	-5.479	0.000	0.000	0.000	0.000
247	A	316	GLY	0	0.025	0.015	58.345	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	317	SER	0	-0.051	-0.031	60.824	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	318	VAL	0	-0.028	-0.008	61.790	0.051	0.051	0.000	0.000	0.000	0.000
250	A	319	ILE	0	-0.006	0.001	62.617	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	320	ASP	-1	-0.812	-0.907	65.648	-4.562	-4.562	0.000	0.000	0.000	0.000
252	A	321	TYR	0	0.010	-0.030	66.745	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	322	GLU	-1	-0.939	-0.941	70.286	-4.250	-4.250	0.000	0.000	0.000	0.000
254	A	323	LEU	0	-0.003	-0.003	68.021	0.021	0.021	0.000	0.000	0.000	0.000
255	A	324	ILE	0	-0.030	-0.022	65.553	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	325	ASP	-1	-0.790	-0.865	68.888	-4.395	-4.395	0.000	0.000	0.000	0.000
257	A	326	GLN	0	0.017	-0.007	72.155	0.053	0.053	0.000	0.000	0.000	0.000
258	A	327	ASP	-1	-0.706	-0.830	67.933	-4.752	-4.752	0.000	0.000	0.000	0.000
259	A	328	ALA	0	-0.007	-0.005	69.121	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	329	ARG	1	0.903	0.958	70.295	4.196	4.196	0.000	0.000	0.000	0.000
261	A	330	ASP	-1	-0.810	-0.877	72.042	-4.367	-4.367	0.000	0.000	0.000	0.000
262	A	331	LEU	0	-0.021	-0.023	66.246	0.004	0.004	0.000	0.000	0.000	0.000
263	A	332	TYR	0	0.026	0.023	70.512	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	333	ASP	-1	-0.849	-0.941	72.857	-4.152	-4.152	0.000	0.000	0.000	0.000
265	A	334	ALA	0	-0.047	-0.016	71.903	0.050	0.050	0.000	0.000	0.000	0.000
266	A	335	GLY	0	0.000	-0.002	71.670	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	336	VAL	0	0.038	0.016	70.806	0.062	0.062	0.000	0.000	0.000	0.000
268	A	337	LYS	1	0.823	0.942	73.611	4.160	4.160	0.000	0.000	0.000	0.000
269	A	338	ARG	1	0.816	0.912	75.703	4.346	4.346	0.000	0.000	0.000	0.000
270	A	339	LYS	1	0.960	0.974	76.875	3.990	3.990	0.000	0.000	0.000	0.000
271	A	340	GLY	0	0.009	0.014	74.383	0.019	0.019	0.000	0.000	0.000	0.000
272	A	341	THR	0	0.028	-0.014	69.450	0.014	0.014	0.000	0.000	0.000	0.000
273	A	342	ASP	-1	-0.932	-0.965	72.843	-4.404	-4.404	0.000	0.000	0.000	0.000
274	A	343	VAL	0	0.066	0.014	66.993	-0.054	-0.054	0.000	0.000	0.000	0.000
275	A	344	PRO	0	-0.011	-0.009	68.250	-0.073	-0.073	0.000	0.000	0.000	0.000
276	A	345	LYS	1	0.881	0.957	69.165	4.367	4.367	0.000	0.000	0.000	0.000
277	A	346	TRP	0	0.007	-0.012	65.775	-0.087	-0.087	0.000	0.000	0.000	0.000
278	A	347	ILE	0	-0.021	-0.010	63.513	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	348	SER	0	-0.043	-0.017	64.453	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	349	ILE	0	-0.003	0.009	65.476	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	350	MET	0	-0.002	-0.009	61.452	-0.103	-0.103	0.000	0.000	0.000	0.000
282	A	351	THR	0	-0.071	-0.050	60.299	-0.118	-0.118	0.000	0.000	0.000	0.000
283	A	352	GLU	-1	-0.850	-0.903	60.627	-5.096	-5.096	0.000	0.000	0.000	0.000
284	A	353	ARG	1	0.833	0.886	61.959	4.767	4.767	0.000	0.000	0.000	0.000
285	A	354	SER	0	0.073	0.046	58.715	-0.080	-0.080	0.000	0.000	0.000	0.000
286	A	355	VAL	0	0.020	0.003	54.227	0.043	0.043	0.000	0.000	0.000	0.000
287	A	356	PRO	0	0.032	0.010	56.052	0.041	0.041	0.000	0.000	0.000	0.000
288	A	357	HIS	0	-0.045	-0.009	58.554	0.023	0.023	0.000	0.000	0.000	0.000
289	A	358	LEU	0	0.013	0.001	60.013	0.063	0.063	0.000	0.000	0.000	0.000
290	A	359	GLN	0	-0.041	-0.025	54.872	0.088	0.088	0.000	0.000	0.000	0.000
291	A	360	LYS	1	0.895	0.953	60.253	5.362	5.362	0.000	0.000	0.000	0.000
292	A	361	VAL	0	-0.008	0.013	63.590	0.078	0.078	0.000	0.000	0.000	0.000
293	A	362	PHE	0	0.025	-0.018	59.684	0.064	0.064	0.000	0.000	0.000	0.000
294	A	363	ASP	-1	-0.886	-0.938	63.236	-5.006	-5.006	0.000	0.000	0.000	0.000
295	A	364	ARG	1	0.845	0.913	64.926	4.558	4.558	0.000	0.000	0.000	0.000
296	A	365	TYR	0	-0.022	-0.029	66.976	0.097	0.097	0.000	0.000	0.000	0.000
297	A	366	LYS	1	0.860	0.935	63.188	5.138	5.138	0.000	0.000	0.000	0.000
298	A	367	SER	0	-0.058	-0.015	69.077	0.043	0.043	0.000	0.000	0.000	0.000
299	A	368	TYR	0	-0.116	-0.080	72.088	0.109	0.109	0.000	0.000	0.000	0.000
300	A	369	SER	0	-0.022	-0.019	69.834	0.080	0.080	0.000	0.000	0.000	0.000
301	A	370	PRO	0	-0.031	-0.016	71.455	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	371	TYR	0	-0.006	-0.004	67.996	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	372	ASP	-1	-0.761	-0.865	62.257	-5.178	-5.178	0.000	0.000	0.000	0.000
304	A	373	MET	0	0.044	0.031	62.689	0.050	0.050	0.000	0.000	0.000	0.000
305	A	374	LEU	0	0.012	-0.001	57.945	0.003	0.003	0.000	0.000	0.000	0.000
306	A	375	GLU	-1	-0.930	-0.971	62.084	-4.931	-4.931	0.000	0.000	0.000	0.000
307	A	376	SER	0	-0.028	-0.024	64.810	0.091	0.091	0.000	0.000	0.000	0.000
308	A	377	ILE	0	-0.035	-0.013	61.367	0.050	0.050	0.000	0.000	0.000	0.000
309	A	378	ARG	1	0.968	0.987	58.479	5.381	5.381	0.000	0.000	0.000	0.000
310	A	379	LYS	1	0.862	0.957	64.936	4.757	4.757	0.000	0.000	0.000	0.000
311	A	380	GLU	-1	-0.839	-0.887	68.042	-4.468	-4.468	0.000	0.000	0.000	0.000
312	A	381	VAL	0	-0.040	-0.006	64.493	0.038	0.038	0.000	0.000	0.000	0.000
313	A	382	LYS	1	0.841	0.901	64.801	4.758	4.758	0.000	0.000	0.000	0.000
314	A	383	GLY	0	0.035	0.029	61.726	0.011	0.011	0.000	0.000	0.000	0.000
315	A	384	ASP	-1	-0.853	-0.935	58.954	-5.460	-5.460	0.000	0.000	0.000	0.000
316	A	385	LEU	0	-0.027	-0.017	59.464	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	386	GLU	-1	-0.854	-0.936	60.991	-5.174	-5.174	0.000	0.000	0.000	0.000
318	A	387	ASN	0	0.031	0.009	54.504	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	388	ALA	0	0.026	0.020	56.781	-0.095	-0.095	0.000	0.000	0.000	0.000
320	A	389	PHE	0	0.024	-0.004	57.441	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	390	LEU	0	-0.003	0.001	57.392	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	391	ASN	0	-0.005	0.017	52.240	-0.228	-0.228	0.000	0.000	0.000	0.000
323	A	392	LEU	0	0.033	0.024	54.162	-0.084	-0.084	0.000	0.000	0.000	0.000
324	A	393	VAL	0	0.027	0.008	56.076	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	394	GLN	0	-0.069	-0.046	53.028	-0.080	-0.080	0.000	0.000	0.000	0.000
326	A	395	CYS	0	-0.053	-0.026	51.576	-0.130	-0.130	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.052	-0.014	52.679	-0.068	-0.068	0.000	0.000	0.000	0.000
328	A	397	GLN	0	-0.020	-0.010	55.152	0.064	0.064	0.000	0.000	0.000	0.000
329	A	398	ASN	0	-0.012	-0.012	49.636	-0.129	-0.129	0.000	0.000	0.000	0.000
330	A	399	LYS	1	0.920	0.971	47.744	6.465	6.465	0.000	0.000	0.000	0.000
331	A	400	PRO	0	0.017	-0.003	44.941	-0.088	-0.088	0.000	0.000	0.000	0.000
332	A	401	LEU	0	0.038	0.021	45.882	-0.112	-0.112	0.000	0.000	0.000	0.000
333	A	402	TYR	0	-0.014	-0.021	48.253	-0.054	-0.054	0.000	0.000	0.000	0.000
334	A	403	PHE	0	0.017	-0.013	43.676	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	404	ALA	0	0.014	0.012	43.884	-0.122	-0.122	0.000	0.000	0.000	0.000
336	A	405	ASP	-1	-0.774	-0.855	44.944	-6.503	-6.503	0.000	0.000	0.000	0.000
337	A	406	ARG	1	0.817	0.893	46.474	6.584	6.584	0.000	0.000	0.000	0.000
338	A	407	LEU	0	-0.003	0.008	39.872	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	408	TYR	0	0.022	0.029	43.235	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	409	ASP	-1	-0.837	-0.925	45.097	-6.412	-6.412	0.000	0.000	0.000	0.000
341	A	410	SER	0	-0.135	-0.074	42.463	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	411	MET	0	0.008	0.002	39.332	-0.203	-0.203	0.000	0.000	0.000	0.000
343	A	412	LYS	1	0.815	0.922	42.968	6.366	6.366	0.000	0.000	0.000	0.000
344	A	413	GLY	0	0.000	0.010	45.833	0.130	0.130	0.000	0.000	0.000	0.000
345	A	414	LYS	1	0.920	0.953	45.504	6.623	6.623	0.000	0.000	0.000	0.000
346	A	415	GLY	0	-0.028	-0.009	42.360	0.056	0.056	0.000	0.000	0.000	0.000
347	A	416	THR	0	0.033	-0.005	39.026	0.029	0.029	0.000	0.000	0.000	0.000
348	A	417	ARG	1	0.863	0.936	42.149	6.687	6.687	0.000	0.000	0.000	0.000
349	A	418	ASP	-1	-0.759	-0.866	38.222	-8.212	-8.212	0.000	0.000	0.000	0.000
350	A	419	LYS	1	0.851	0.909	39.854	6.664	6.664	0.000	0.000	0.000	0.000
351	A	420	VAL	0	-0.026	-0.011	42.055	0.011	0.011	0.000	0.000	0.000	0.000
352	A	421	LEU	0	0.020	0.017	37.252	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	422	ILE	0	0.009	-0.004	35.716	-0.166	-0.166	0.000	0.000	0.000	0.000
354	A	423	ARG	1	0.804	0.874	37.494	7.041	7.041	0.000	0.000	0.000	0.000
355	A	424	ILE	0	-0.001	0.018	40.041	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	425	MET	0	-0.012	0.009	34.830	0.031	0.031	0.000	0.000	0.000	0.000
357	A	426	VAL	0	0.004	-0.007	34.118	-0.176	-0.176	0.000	0.000	0.000	0.000
358	A	427	SER	0	-0.055	-0.042	36.084	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	428	ARG	1	0.822	0.889	38.923	7.552	7.552	0.000	0.000	0.000	0.000
360	A	429	SER	0	-0.010	-0.001	33.762	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	430	GLU	-1	-0.842	-0.918	33.278	-9.703	-9.703	0.000	0.000	0.000	0.000
362	A	431	VAL	0	-0.034	-0.004	36.299	0.161	0.161	0.000	0.000	0.000	0.000
363	A	432	ASP	-1	-0.826	-0.910	40.071	-7.331	-7.331	0.000	0.000	0.000	0.000
364	A	433	MET	0	0.048	0.050	35.522	0.185	0.185	0.000	0.000	0.000	0.000
365	A	434	LEU	0	0.055	0.020	35.191	0.065	0.065	0.000	0.000	0.000	0.000
366	A	435	LYS	1	0.915	0.958	39.059	7.336	7.336	0.000	0.000	0.000	0.000
367	A	436	ILE	0	-0.016	0.005	40.886	0.136	0.136	0.000	0.000	0.000	0.000
368	A	437	ARG	1	0.818	0.874	33.747	9.255	9.255	0.000	0.000	0.000	0.000
369	A	438	SER	0	-0.012	0.015	40.572	0.171	0.171	0.000	0.000	0.000	0.000
370	A	439	GLU	-1	-0.833	-0.923	43.228	-6.515	-6.515	0.000	0.000	0.000	0.000
371	A	440	PHE	0	-0.008	-0.005	42.033	0.109	0.109	0.000	0.000	0.000	0.000
372	A	441	LYS	1	0.790	0.891	40.159	8.007	8.007	0.000	0.000	0.000	0.000
373	A	442	ARG	1	0.773	0.877	43.444	6.845	6.845	0.000	0.000	0.000	0.000
374	A	443	LYS	1	0.824	0.914	47.019	6.458	6.458	0.000	0.000	0.000	0.000
375	A	444	TYR	0	-0.017	-0.046	44.957	0.157	0.157	0.000	0.000	0.000	0.000
376	A	445	GLY	0	-0.009	0.016	45.508	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	446	LYS	1	0.848	0.921	40.546	7.460	7.460	0.000	0.000	0.000	0.000
378	A	447	SER	0	0.032	-0.011	36.272	0.166	0.166	0.000	0.000	0.000	0.000
379	A	448	LEU	0	0.032	0.011	37.338	0.049	0.049	0.000	0.000	0.000	0.000
380	A	449	TYR	0	0.052	0.018	28.871	-0.159	-0.159	0.000	0.000	0.000	0.000
381	A	450	TYR	0	0.028	0.010	34.716	0.014	0.014	0.000	0.000	0.000	0.000
382	A	451	TYR	0	0.020	-0.002	36.499	0.041	0.041	0.000	0.000	0.000	0.000
383	A	452	ILE	0	0.062	0.033	33.223	0.008	0.008	0.000	0.000	0.000	0.000
384	A	453	GLN	0	-0.019	0.007	31.234	-0.049	-0.049	0.000	0.000	0.000	0.000
385	A	454	GLN	0	-0.100	-0.046	33.968	-0.031	-0.031	0.000	0.000	0.000	0.000
386	A	455	ASP	-1	-0.773	-0.866	37.185	-7.868	-7.868	0.000	0.000	0.000	0.000
387	A	456	THR	0	-0.055	-0.026	33.551	-0.147	-0.147	0.000	0.000	0.000	0.000
388	A	457	LYS	1	0.845	0.905	30.994	9.057	9.057	0.000	0.000	0.000	0.000
389	A	458	GLY	0	0.041	0.024	27.293	0.093	0.093	0.000	0.000	0.000	0.000
390	A	459	ASP	-1	-0.836	-0.934	23.575	-12.747	-12.747	0.000	0.000	0.000	0.000
391	A	460	TYR	0	-0.049	-0.057	26.363	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	461	GLN	0	-0.010	-0.003	29.287	-0.188	-0.188	0.000	0.000	0.000	0.000
393	A	462	LYS	1	0.957	0.980	23.334	12.735	12.735	0.000	0.000	0.000	0.000
394	A	463	ALA	0	0.030	0.010	27.081	-0.065	-0.065	0.000	0.000	0.000	0.000
395	A	464	LEU	0	0.009	-0.001	28.355	0.142	0.142	0.000	0.000	0.000	0.000
396	A	465	LEU	0	-0.036	-0.022	28.782	0.188	0.188	0.000	0.000	0.000	0.000
397	A	466	TYR	0	-0.058	-0.038	21.398	0.063	0.063	0.000	0.000	0.000	0.000
398	A	467	LEU	0	-0.010	-0.004	28.395	0.152	0.152	0.000	0.000	0.000	0.000
399	A	468	CYS	0	-0.039	-0.010	31.703	0.429	0.429	0.000	0.000	0.000	0.000
400	A	469	GLY	0	0.008	0.013	30.314	0.237	0.237	0.000	0.000	0.000	0.000
401	A	470	GLY	0	-0.035	-0.023	30.315	-0.152	-0.152	0.000	0.000	0.000	0.000
402	A	471	ASP	-1	-0.807	-0.892	31.227	-9.037	-9.037	0.000	0.000	0.000	0.000
403	A	472	ASP	-2	-1.687	-1.808	33.658	-16.817	-16.817	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:ASN)