FMO DATABASE

FMODB ID: MZ59Z

Calculation Name: 1RU4-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RU4

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1A7

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	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6613796.438775
FMO2-HF: Nuclear repulsion	6464056.497759
FMO2-HF: Total energy	-149739.941015
FMO2-MP2: Total energy	-150181.842544

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:26:ALA)

Summations of interaction energy for fragment #1(A:26:ALA)

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.
-145.928	-150.711	37.563	-18.799	-13.98	-0.201

Interaction energy analysis for fragmet #1(A:26:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.729 / q_NPA : 0.836

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	28	CYS	0	-0.032	-0.009	3.851	1.806	3.188	-0.006	-0.601	-0.775	-0.001
355	A	381	ASP	-1	-0.791	-0.861	1.750	-108.287	-111.129	17.169	-8.553	-5.773	-0.100
356	A	382	ASN	0	-0.030	-0.029	4.209	-0.741	-0.645	-0.001	-0.037	-0.058	0.000
357	A	383	ASP	-1	-0.723	-0.837	1.747	-118.629	-124.087	19.366	-8.242	-5.666	-0.089
358	A	384	GLY	0	-0.010	-0.005	4.437	7.443	7.582	-0.001	-0.010	-0.128	0.000
359	A	385	THR	0	-0.080	-0.067	2.354	6.203	8.096	1.037	-1.352	-1.579	-0.011
360	A	386	LEU	0	-0.034	-0.013	4.707	3.216	3.223	-0.001	-0.004	-0.001	0.000
4	A	29	SER	0	-0.012	-0.023	5.849	6.553	6.553	0.000	0.000	0.000	0.000
5	A	30	SER	0	-0.031	-0.019	8.572	2.713	2.713	0.000	0.000	0.000	0.000
6	A	31	ASP	-1	-0.840	-0.909	9.056	-23.490	-23.490	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.018	-0.007	10.771	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.004	-0.042	13.032	0.469	0.469	0.000	0.000	0.000	0.000
9	A	34	SER	0	-0.022	-0.029	9.312	-0.424	-0.424	0.000	0.000	0.000	0.000
10	A	35	GLY	0	0.038	0.008	8.741	-2.371	-2.371	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.069	-0.022	9.453	1.478	1.478	0.000	0.000	0.000	0.000
12	A	37	SER	0	0.015	0.020	13.199	1.026	1.026	0.000	0.000	0.000	0.000
13	A	38	THR	0	-0.024	-0.037	15.676	0.595	0.595	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.895	0.957	19.126	11.822	11.822	0.000	0.000	0.000	0.000
15	A	40	ARG	1	0.899	0.958	22.176	11.945	11.945	0.000	0.000	0.000	0.000
16	A	41	ILE	0	0.029	0.026	18.693	-0.368	-0.368	0.000	0.000	0.000	0.000
17	A	42	TYR	0	-0.079	-0.058	22.151	0.879	0.879	0.000	0.000	0.000	0.000
18	A	43	TYR	0	0.009	0.007	20.144	-0.383	-0.383	0.000	0.000	0.000	0.000
19	A	44	VAL	0	-0.025	-0.010	22.662	0.742	0.742	0.000	0.000	0.000	0.000
20	A	45	ALA	0	0.044	0.013	22.714	-0.708	-0.708	0.000	0.000	0.000	0.000
21	A	46	PRO	0	0.006	0.003	23.483	0.497	0.497	0.000	0.000	0.000	0.000
22	A	47	ASN	0	-0.007	0.004	26.409	0.014	0.014	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.000	0.015	28.237	0.337	0.337	0.000	0.000	0.000	0.000
24	A	49	ASN	0	-0.030	-0.018	29.353	0.416	0.416	0.000	0.000	0.000	0.000
25	A	50	SER	0	0.028	-0.001	32.827	-0.166	-0.166	0.000	0.000	0.000	0.000
26	A	51	SER	0	-0.048	-0.022	35.551	0.132	0.132	0.000	0.000	0.000	0.000
27	A	52	ASN	0	-0.037	-0.009	30.836	0.165	0.165	0.000	0.000	0.000	0.000
28	A	53	ASN	0	0.042	0.022	30.714	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	54	GLY	0	0.013	0.015	27.438	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.045	-0.044	26.152	-0.464	-0.464	0.000	0.000	0.000	0.000
31	A	56	SER	0	0.055	0.017	24.140	-0.288	-0.288	0.000	0.000	0.000	0.000
32	A	57	PHE	0	-0.014	-0.021	18.544	0.404	0.404	0.000	0.000	0.000	0.000
33	A	58	ASN	0	-0.009	-0.001	24.414	0.037	0.037	0.000	0.000	0.000	0.000
34	A	59	ALA	0	-0.003	0.016	27.619	0.449	0.449	0.000	0.000	0.000	0.000
35	A	60	PRO	0	-0.012	0.007	25.803	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	61	MET	0	0.032	0.028	27.295	0.299	0.299	0.000	0.000	0.000	0.000
37	A	62	SER	0	0.032	0.000	27.719	-0.387	-0.387	0.000	0.000	0.000	0.000
38	A	63	PHE	0	0.079	0.019	22.641	0.009	0.009	0.000	0.000	0.000	0.000
39	A	64	SER	0	0.031	0.017	26.949	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.019	0.015	30.200	0.151	0.151	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.026	0.008	25.572	0.076	0.076	0.000	0.000	0.000	0.000
42	A	67	MET	0	-0.004	0.003	25.921	-0.233	-0.233	0.000	0.000	0.000	0.000
43	A	68	ALA	0	-0.024	-0.001	27.958	0.113	0.113	0.000	0.000	0.000	0.000
44	A	69	ALA	0	-0.028	-0.013	29.148	0.158	0.158	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.027	0.000	23.785	0.095	0.095	0.000	0.000	0.000	0.000
46	A	71	ASN	0	-0.017	0.001	26.770	0.483	0.483	0.000	0.000	0.000	0.000
47	A	72	PRO	0	0.035	0.004	25.115	-0.482	-0.482	0.000	0.000	0.000	0.000
48	A	73	GLY	0	0.010	0.007	21.895	0.388	0.388	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.897	-0.916	21.744	-11.920	-11.920	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.037	0.014	16.420	-0.271	-0.271	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.014	-0.008	20.499	0.519	0.519	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.022	-0.001	15.729	-0.736	-0.736	0.000	0.000	0.000	0.000
53	A	78	LEU	0	-0.001	-0.007	18.120	0.946	0.946	0.000	0.000	0.000	0.000
54	A	79	LYS	1	0.980	0.991	17.840	12.620	12.620	0.000	0.000	0.000	0.000
55	A	80	PRO	0	-0.009	0.007	15.429	0.607	0.607	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.005	-0.001	17.787	0.879	0.879	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.017	-0.004	19.976	-0.559	-0.559	0.000	0.000	0.000	0.000
58	A	83	TYR	0	-0.044	-0.042	20.532	0.872	0.872	0.000	0.000	0.000	0.000
59	A	84	THR	0	0.020	0.004	24.861	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	85	ILE	0	-0.021	-0.002	26.369	0.306	0.306	0.000	0.000	0.000	0.000
61	A	86	PRO	0	0.009	0.001	30.074	0.053	0.053	0.000	0.000	0.000	0.000
62	A	87	TYR	0	0.077	0.058	33.639	0.033	0.033	0.000	0.000	0.000	0.000
63	A	88	THR	0	-0.080	-0.056	35.045	0.291	0.291	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.011	-0.003	38.739	0.040	0.040	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.034	0.020	40.596	0.128	0.128	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.909	0.954	39.271	7.652	7.652	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.049	0.024	35.522	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	93	ASN	0	-0.080	-0.065	31.842	0.088	0.088	0.000	0.000	0.000	0.000
69	A	94	THR	0	-0.017	-0.021	29.836	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.019	0.002	26.080	0.236	0.236	0.000	0.000	0.000	0.000
71	A	96	THR	0	-0.011	-0.012	28.190	-0.176	-0.176	0.000	0.000	0.000	0.000
72	A	97	PHE	0	-0.033	-0.018	23.573	0.016	0.016	0.000	0.000	0.000	0.000
73	A	98	ASN	0	0.061	0.026	27.762	-0.287	-0.287	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.808	0.903	28.889	10.938	10.938	0.000	0.000	0.000	0.000
75	A	100	SER	0	0.029	0.017	27.250	-0.279	-0.279	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.011	0.002	24.686	0.165	0.165	0.000	0.000	0.000	0.000
77	A	102	LYS	1	0.886	0.925	24.990	10.855	10.855	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.812	-0.908	23.593	-13.598	-13.598	0.000	0.000	0.000	0.000
79	A	104	GLY	0	-0.043	-0.011	21.702	0.349	0.349	0.000	0.000	0.000	0.000
80	A	105	ALA	0	-0.078	-0.044	21.699	-0.351	-0.351	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.066	0.030	18.785	0.616	0.616	0.000	0.000	0.000	0.000
82	A	107	ILE	0	-0.029	0.009	21.705	0.186	0.186	0.000	0.000	0.000	0.000
83	A	108	TYR	0	0.022	0.007	15.901	-0.619	-0.619	0.000	0.000	0.000	0.000
84	A	109	VAL	0	-0.018	-0.015	18.038	0.813	0.813	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.045	0.015	13.886	-0.783	-0.783	0.000	0.000	0.000	0.000
86	A	111	ALA	0	-0.031	0.011	13.345	1.308	1.308	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.022	0.016	13.268	-1.524	-1.524	0.000	0.000	0.000	0.000
88	A	113	ASN	0	-0.073	-0.040	11.633	1.146	1.146	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.019	0.027	9.639	-1.343	-1.343	0.000	0.000	0.000	0.000
90	A	116	ARG	1	0.782	0.876	10.639	25.185	25.185	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.003	0.001	14.482	1.192	1.192	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.000	0.009	17.640	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	119	PHE	0	-0.001	-0.005	19.937	0.761	0.761	0.000	0.000	0.000	0.000
94	A	120	ASP	-1	-0.755	-0.850	23.085	-11.832	-11.832	0.000	0.000	0.000	0.000
95	A	121	PHE	0	-0.011	-0.005	24.863	0.312	0.312	0.000	0.000	0.000	0.000
96	A	122	SER	0	0.017	-0.010	28.857	0.457	0.457	0.000	0.000	0.000	0.000
97	A	123	PHE	0	-0.019	0.012	30.951	0.415	0.415	0.000	0.000	0.000	0.000
98	A	124	PRO	0	-0.003	0.000	32.120	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.834	-0.915	31.432	-10.254	-10.254	0.000	0.000	0.000	0.000
100	A	126	SER	0	-0.027	-0.006	33.821	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	127	GLN	0	-0.043	-0.010	35.992	0.339	0.339	0.000	0.000	0.000	0.000
102	A	128	TRP	0	0.063	0.012	34.946	-0.329	-0.329	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.010	-0.007	35.350	0.303	0.303	0.000	0.000	0.000	0.000
104	A	130	GLN	0	0.048	0.029	35.526	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	131	ALA	0	-0.021	-0.012	34.017	0.093	0.093	0.000	0.000	0.000	0.000
106	A	132	SER	0	0.003	0.021	32.627	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	133	TYR	0	-0.026	-0.021	28.577	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	134	GLY	0	0.047	0.044	26.242	0.217	0.217	0.000	0.000	0.000	0.000
109	A	135	PHE	0	-0.034	-0.026	20.242	0.200	0.200	0.000	0.000	0.000	0.000
110	A	136	TYR	0	0.001	0.000	25.627	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	137	VAL	0	0.001	-0.004	23.258	0.126	0.126	0.000	0.000	0.000	0.000
112	A	138	THR	0	0.002	-0.010	26.692	0.009	0.009	0.000	0.000	0.000	0.000
113	A	139	GLY	0	0.029	0.031	28.480	0.308	0.308	0.000	0.000	0.000	0.000
114	A	140	ASP	-1	-0.833	-0.924	26.118	-11.494	-11.494	0.000	0.000	0.000	0.000
115	A	141	TYR	0	-0.026	-0.012	22.600	0.198	0.198	0.000	0.000	0.000	0.000
116	A	142	TRP	0	0.024	0.000	21.336	-0.279	-0.279	0.000	0.000	0.000	0.000
117	A	143	TYR	0	-0.063	-0.058	11.606	0.417	0.417	0.000	0.000	0.000	0.000
118	A	144	PHE	0	-0.006	-0.004	16.464	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	145	LYS	1	0.872	0.939	7.456	34.009	34.009	0.000	0.000	0.000	0.000
120	A	146	GLY	0	0.044	0.032	11.645	0.430	0.430	0.000	0.000	0.000	0.000
121	A	147	VAL	0	-0.055	-0.021	12.262	1.228	1.228	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.802	-0.890	15.167	-20.439	-20.439	0.000	0.000	0.000	0.000
123	A	149	VAL	0	-0.040	-0.006	17.979	0.769	0.769	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.048	-0.040	21.625	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	151	ARG	1	0.875	0.909	24.031	11.399	11.399	0.000	0.000	0.000	0.000
126	A	152	ALA	0	0.043	0.020	26.904	0.394	0.394	0.000	0.000	0.000	0.000
127	A	153	GLY	0	0.025	0.006	28.630	0.099	0.099	0.000	0.000	0.000	0.000
128	A	154	TYR	0	0.000	-0.027	30.793	0.490	0.490	0.000	0.000	0.000	0.000
129	A	155	GLN	0	0.005	0.001	26.883	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	156	GLY	0	0.015	0.014	24.018	0.136	0.136	0.000	0.000	0.000	0.000
131	A	157	ALA	0	-0.009	-0.014	22.443	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	158	TYR	0	-0.053	-0.038	24.371	0.074	0.074	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.027	-0.010	22.826	0.116	0.116	0.000	0.000	0.000	0.000
134	A	160	ILE	0	-0.029	-0.020	26.309	0.162	0.162	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.043	0.044	27.735	0.278	0.278	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.014	-0.019	25.815	-0.264	-0.264	0.000	0.000	0.000	0.000
137	A	163	HIS	0	0.001	-0.003	22.799	-0.428	-0.428	0.000	0.000	0.000	0.000
138	A	164	ASN	0	-0.041	0.001	21.082	-0.525	-0.525	0.000	0.000	0.000	0.000
139	A	165	THR	0	-0.013	-0.006	14.500	-0.301	-0.301	0.000	0.000	0.000	0.000
140	A	166	PHE	0	-0.016	-0.016	15.593	0.371	0.371	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.757	-0.866	8.216	-33.470	-33.470	0.000	0.000	0.000	0.000
142	A	168	ASN	0	0.013	0.004	7.843	1.967	1.967	0.000	0.000	0.000	0.000
143	A	169	THR	0	-0.028	-0.016	10.102	1.480	1.480	0.000	0.000	0.000	0.000
144	A	170	ALA	0	0.022	-0.004	13.879	-0.668	-0.668	0.000	0.000	0.000	0.000
145	A	171	PHE	0	-0.008	0.000	16.269	0.885	0.885	0.000	0.000	0.000	0.000
146	A	172	HIS	1	0.869	0.925	18.474	16.199	16.199	0.000	0.000	0.000	0.000
147	A	173	HIS	0	0.053	0.047	21.944	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	174	ASN	0	-0.035	-0.015	23.257	0.602	0.602	0.000	0.000	0.000	0.000
149	A	175	ARG	1	0.781	0.887	27.148	10.547	10.547	0.000	0.000	0.000	0.000
150	A	176	ASN	0	0.026	0.003	29.224	0.407	0.407	0.000	0.000	0.000	0.000
151	A	177	THR	0	0.032	0.021	25.493	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	178	GLY	0	-0.009	0.009	22.651	0.035	0.035	0.000	0.000	0.000	0.000
153	A	179	LEU	0	-0.033	-0.010	19.523	-0.081	-0.081	0.000	0.000	0.000	0.000
154	A	180	GLU	-1	-0.857	-0.906	22.995	-10.679	-10.679	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.032	-0.015	21.883	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	182	ASN	0	0.039	0.007	26.401	0.403	0.403	0.000	0.000	0.000	0.000
157	A	183	ASN	0	-0.054	-0.043	30.169	-0.250	-0.250	0.000	0.000	0.000	0.000
158	A	184	GLY	0	0.053	0.027	32.144	0.115	0.115	0.000	0.000	0.000	0.000
159	A	185	GLY	0	0.036	0.033	27.788	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	186	SER	0	-0.031	-0.023	27.010	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	187	TYR	0	0.015	-0.012	23.731	-0.186	-0.186	0.000	0.000	0.000	0.000
162	A	188	ASN	0	-0.024	0.000	21.440	-0.706	-0.706	0.000	0.000	0.000	0.000
163	A	189	THR	0	-0.010	-0.008	15.651	0.050	0.050	0.000	0.000	0.000	0.000
164	A	190	VAL	0	-0.011	-0.003	15.365	-0.690	-0.690	0.000	0.000	0.000	0.000
165	A	191	ILE	0	0.059	0.010	9.788	-0.117	-0.117	0.000	0.000	0.000	0.000
166	A	192	ASN	0	-0.018	-0.005	6.636	1.696	1.696	0.000	0.000	0.000	0.000
167	A	193	SER	0	0.014	0.013	10.043	-0.791	-0.791	0.000	0.000	0.000	0.000
168	A	194	ASP	-1	-0.775	-0.842	12.674	-24.167	-24.167	0.000	0.000	0.000	0.000
169	A	195	ALA	0	-0.014	0.002	15.381	0.665	0.665	0.000	0.000	0.000	0.000
170	A	196	TYR	0	0.045	0.020	16.778	0.053	0.053	0.000	0.000	0.000	0.000
171	A	197	ARG	1	0.852	0.910	21.286	12.702	12.702	0.000	0.000	0.000	0.000
172	A	198	ASN	0	-0.046	-0.021	22.519	0.442	0.442	0.000	0.000	0.000	0.000
173	A	199	TYR	0	-0.014	-0.036	26.374	0.070	0.070	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.778	-0.901	30.193	-9.416	-9.416	0.000	0.000	0.000	0.000
175	A	201	PRO	0	-0.006	-0.011	33.347	0.197	0.197	0.000	0.000	0.000	0.000
176	A	202	LYS	1	0.794	0.924	36.396	8.598	8.598	0.000	0.000	0.000	0.000
177	A	203	LYS	1	0.915	0.946	37.125	8.860	8.860	0.000	0.000	0.000	0.000
178	A	204	ASN	0	0.008	0.010	37.388	0.048	0.048	0.000	0.000	0.000	0.000
179	A	205	GLY	0	0.064	0.026	33.250	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	206	SER	0	-0.054	-0.016	32.841	-0.254	-0.254	0.000	0.000	0.000	0.000
181	A	207	MET	0	-0.078	-0.038	33.009	0.329	0.329	0.000	0.000	0.000	0.000
182	A	208	ALA	0	-0.005	0.019	28.890	-0.216	-0.216	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.736	-0.864	26.114	-11.337	-11.337	0.000	0.000	0.000	0.000
184	A	210	GLY	0	-0.015	-0.017	22.322	-0.199	-0.199	0.000	0.000	0.000	0.000
185	A	211	PHE	0	-0.033	-0.036	16.859	-0.322	-0.322	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.029	0.005	22.871	0.353	0.353	0.000	0.000	0.000	0.000
187	A	213	PRO	0	-0.033	-0.004	23.544	0.214	0.214	0.000	0.000	0.000	0.000
188	A	214	LYS	1	0.834	0.897	25.998	10.982	10.982	0.000	0.000	0.000	0.000
189	A	215	GLN	0	-0.001	-0.004	29.797	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	216	LYS	1	0.935	0.976	33.278	8.313	8.313	0.000	0.000	0.000	0.000
191	A	217	GLN	0	0.039	0.041	27.029	-0.348	-0.348	0.000	0.000	0.000	0.000
192	A	218	GLY	0	-0.001	0.007	29.283	0.403	0.403	0.000	0.000	0.000	0.000
193	A	219	PRO	0	-0.018	-0.013	28.680	-0.260	-0.260	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.031	0.005	25.364	-0.213	-0.213	0.000	0.000	0.000	0.000
195	A	221	ASN	0	-0.010	-0.003	22.695	-0.817	-0.817	0.000	0.000	0.000	0.000
196	A	222	ARG	1	0.844	0.887	18.341	16.750	16.750	0.000	0.000	0.000	0.000
197	A	223	PHE	0	0.029	0.013	16.997	-0.304	-0.304	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.044	0.020	12.350	0.322	0.322	0.000	0.000	0.000	0.000
199	A	225	GLY	0	0.052	0.037	10.973	-1.487	-1.487	0.000	0.000	0.000	0.000
200	A	226	CYS	0	-0.036	0.002	11.495	-1.517	-1.517	0.000	0.000	0.000	0.000
201	A	227	ARG	1	0.779	0.846	11.953	24.805	24.805	0.000	0.000	0.000	0.000
202	A	228	ALA	0	-0.026	0.004	15.900	0.115	0.115	0.000	0.000	0.000	0.000
203	A	229	TRP	0	0.014	0.005	15.415	0.270	0.270	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.783	-0.863	21.300	-13.773	-13.773	0.000	0.000	0.000	0.000
205	A	231	ASN	0	-0.020	-0.015	22.031	0.173	0.173	0.000	0.000	0.000	0.000
206	A	232	SER	0	0.002	-0.011	25.922	0.129	0.129	0.000	0.000	0.000	0.000
207	A	233	ASP	-1	-0.757	-0.853	29.423	-9.552	-9.552	0.000	0.000	0.000	0.000
208	A	234	ASP	-1	-0.776	-0.861	27.544	-10.689	-10.689	0.000	0.000	0.000	0.000
209	A	235	GLY	0	0.005	-0.004	23.310	-0.347	-0.347	0.000	0.000	0.000	0.000
210	A	236	PHE	0	-0.045	-0.043	18.105	-0.521	-0.521	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.775	-0.877	24.318	-10.113	-10.113	0.000	0.000	0.000	0.000
212	A	238	LEU	0	-0.013	-0.003	25.245	-0.217	-0.217	0.000	0.000	0.000	0.000
213	A	239	PHE	0	-0.011	-0.021	29.087	0.388	0.388	0.000	0.000	0.000	0.000
214	A	240	ASP	-1	-0.913	-0.953	32.752	-8.585	-8.585	0.000	0.000	0.000	0.000
215	A	241	SER	0	0.025	0.022	30.985	0.022	0.022	0.000	0.000	0.000	0.000
216	A	242	PRO	0	-0.024	-0.014	32.833	-0.122	-0.122	0.000	0.000	0.000	0.000
217	A	243	GLN	0	-0.032	-0.010	29.945	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	244	LYS	1	0.900	0.956	26.442	11.297	11.297	0.000	0.000	0.000	0.000
219	A	245	VAL	0	0.014	0.020	23.278	-0.285	-0.285	0.000	0.000	0.000	0.000
220	A	246	VAL	0	-0.054	-0.035	20.342	0.350	0.350	0.000	0.000	0.000	0.000
221	A	247	ILE	0	0.001	0.006	19.244	-0.498	-0.498	0.000	0.000	0.000	0.000
222	A	248	GLU	-1	-0.810	-0.893	16.049	-17.024	-17.024	0.000	0.000	0.000	0.000
223	A	249	ASN	0	-0.014	-0.003	12.818	-0.578	-0.578	0.000	0.000	0.000	0.000
224	A	250	SER	0	0.014	0.009	13.747	-1.808	-1.808	0.000	0.000	0.000	0.000
225	A	251	TRP	0	0.003	-0.016	13.348	1.742	1.742	0.000	0.000	0.000	0.000
226	A	252	ALA	0	0.000	0.010	17.623	-0.124	-0.124	0.000	0.000	0.000	0.000
227	A	253	PHE	0	0.004	0.003	17.050	0.464	0.464	0.000	0.000	0.000	0.000
228	A	254	ARG	1	0.862	0.915	20.536	14.035	14.035	0.000	0.000	0.000	0.000
229	A	255	ASN	0	-0.011	-0.001	22.988	0.012	0.012	0.000	0.000	0.000	0.000
230	A	256	GLY	0	0.079	0.035	26.602	0.240	0.240	0.000	0.000	0.000	0.000
231	A	257	ILE	0	-0.065	-0.019	27.670	0.409	0.409	0.000	0.000	0.000	0.000
232	A	258	ASN	0	-0.006	-0.008	30.088	-0.405	-0.405	0.000	0.000	0.000	0.000
233	A	259	TYR	0	-0.020	-0.021	26.687	0.051	0.051	0.000	0.000	0.000	0.000
234	A	260	TRP	0	0.005	-0.003	27.626	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	261	ASN	0	-0.053	-0.020	33.299	0.237	0.237	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.768	-0.840	36.221	-8.254	-8.254	0.000	0.000	0.000	0.000
237	A	263	SER	0	0.001	-0.014	38.011	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	264	ALA	0	-0.018	-0.011	40.618	0.178	0.178	0.000	0.000	0.000	0.000
239	A	265	PHE	0	-0.079	-0.025	31.921	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	266	ALA	0	0.011	-0.002	37.133	0.117	0.117	0.000	0.000	0.000	0.000
241	A	267	GLY	0	-0.048	0.001	33.295	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	268	ASN	0	-0.069	-0.078	32.764	0.242	0.242	0.000	0.000	0.000	0.000
243	A	269	GLY	0	0.059	0.023	29.677	0.097	0.097	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.068	-0.037	28.940	0.189	0.189	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.016	0.004	24.767	-0.350	-0.350	0.000	0.000	0.000	0.000
246	A	272	PHE	0	-0.037	-0.039	19.978	-0.356	-0.356	0.000	0.000	0.000	0.000
247	A	273	LYS	1	0.887	0.946	25.802	10.429	10.429	0.000	0.000	0.000	0.000
248	A	274	LEU	0	-0.008	-0.008	25.322	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	275	GLY	0	0.038	0.009	29.218	0.204	0.204	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.031	0.007	32.219	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	277	ASN	0	-0.079	-0.052	35.524	0.176	0.176	0.000	0.000	0.000	0.000
252	A	278	GLN	0	-0.008	0.009	38.941	0.248	0.248	0.000	0.000	0.000	0.000
253	A	279	ALA	0	0.007	0.022	35.998	0.120	0.120	0.000	0.000	0.000	0.000
254	A	280	VAL	0	-0.013	-0.015	36.837	-0.111	-0.111	0.000	0.000	0.000	0.000
255	A	281	GLY	0	0.069	0.037	32.604	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	282	ASN	0	-0.106	-0.044	31.777	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	283	HIS	0	0.029	0.010	26.925	-0.523	-0.523	0.000	0.000	0.000	0.000
258	A	284	ARG	1	0.897	0.953	22.248	13.764	13.764	0.000	0.000	0.000	0.000
259	A	285	ILE	0	-0.004	0.014	21.455	-0.414	-0.414	0.000	0.000	0.000	0.000
260	A	286	THR	0	0.025	0.005	19.319	0.668	0.668	0.000	0.000	0.000	0.000
261	A	287	ARG	1	0.786	0.878	16.505	15.919	15.919	0.000	0.000	0.000	0.000
262	A	288	SER	0	0.004	0.015	17.020	-1.382	-1.382	0.000	0.000	0.000	0.000
263	A	289	VAL	0	-0.012	-0.013	17.417	0.865	0.865	0.000	0.000	0.000	0.000
264	A	290	ALA	0	-0.005	0.012	20.040	-0.182	-0.182	0.000	0.000	0.000	0.000
265	A	291	PHE	0	0.003	-0.008	19.183	0.407	0.407	0.000	0.000	0.000	0.000
266	A	292	GLY	0	0.033	0.018	24.340	-0.246	-0.246	0.000	0.000	0.000	0.000
267	A	293	ASN	0	-0.076	-0.043	24.239	-0.096	-0.096	0.000	0.000	0.000	0.000
268	A	294	VAL	0	0.033	0.016	27.884	0.216	0.216	0.000	0.000	0.000	0.000
269	A	295	SER	0	-0.015	0.001	31.383	0.451	0.451	0.000	0.000	0.000	0.000
270	A	296	LYS	1	0.811	0.902	30.888	9.285	9.285	0.000	0.000	0.000	0.000
271	A	297	GLY	0	-0.018	-0.002	26.790	-0.339	-0.339	0.000	0.000	0.000	0.000
272	A	298	PHE	0	-0.028	-0.026	22.608	-0.359	-0.359	0.000	0.000	0.000	0.000
273	A	299	ASP	-1	-0.773	-0.904	28.040	-9.234	-9.234	0.000	0.000	0.000	0.000
274	A	300	GLN	0	-0.026	-0.002	30.842	-0.222	-0.222	0.000	0.000	0.000	0.000
275	A	301	ASN	0	-0.028	-0.030	33.363	0.285	0.285	0.000	0.000	0.000	0.000
276	A	302	ASN	0	-0.016	-0.009	35.124	0.267	0.267	0.000	0.000	0.000	0.000
277	A	303	ASN	0	0.001	0.004	32.038	0.410	0.410	0.000	0.000	0.000	0.000
278	A	304	ALA	0	0.034	0.016	35.881	0.090	0.090	0.000	0.000	0.000	0.000
279	A	305	GLY	0	0.009	-0.006	35.707	0.222	0.222	0.000	0.000	0.000	0.000
280	A	306	GLY	0	-0.029	-0.004	34.610	-0.092	-0.092	0.000	0.000	0.000	0.000
281	A	307	VAL	0	0.005	-0.003	28.554	-0.225	-0.225	0.000	0.000	0.000	0.000
282	A	308	THR	0	-0.058	-0.028	26.482	0.183	0.183	0.000	0.000	0.000	0.000
283	A	309	VAL	0	-0.001	0.002	25.907	-0.535	-0.535	0.000	0.000	0.000	0.000
284	A	310	ILE	0	0.017	0.007	23.987	0.364	0.364	0.000	0.000	0.000	0.000
285	A	311	ASN	0	-0.012	-0.027	20.958	-0.307	-0.307	0.000	0.000	0.000	0.000
286	A	312	ASN	0	-0.007	0.002	21.102	-1.394	-1.394	0.000	0.000	0.000	0.000
287	A	313	THR	0	0.045	0.017	21.145	0.478	0.478	0.000	0.000	0.000	0.000
288	A	314	SER	0	-0.040	-0.018	22.888	-0.395	-0.395	0.000	0.000	0.000	0.000
289	A	315	TYR	0	0.043	0.005	24.348	0.576	0.576	0.000	0.000	0.000	0.000
290	A	316	LYS	1	0.910	0.947	26.401	10.547	10.547	0.000	0.000	0.000	0.000
291	A	317	ASN	0	0.011	0.001	26.089	-0.350	-0.350	0.000	0.000	0.000	0.000
292	A	318	GLY	0	0.061	0.043	29.549	0.236	0.236	0.000	0.000	0.000	0.000
293	A	319	ILE	0	-0.045	-0.023	32.332	0.297	0.297	0.000	0.000	0.000	0.000
294	A	320	ASN	0	-0.035	-0.014	28.942	-0.529	-0.529	0.000	0.000	0.000	0.000
295	A	321	TYR	0	0.018	-0.023	26.091	-0.497	-0.497	0.000	0.000	0.000	0.000
296	A	322	GLY	0	0.053	0.020	31.159	0.351	0.351	0.000	0.000	0.000	0.000
297	A	323	PHE	0	-0.002	-0.012	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	324	GLY	0	0.043	0.011	35.295	0.139	0.139	0.000	0.000	0.000	0.000
299	A	325	SER	0	-0.012	0.003	38.482	0.210	0.210	0.000	0.000	0.000	0.000
300	A	326	ASN	0	-0.007	-0.006	39.910	-0.142	-0.142	0.000	0.000	0.000	0.000
301	A	327	VAL	0	-0.022	0.004	38.112	-0.191	-0.191	0.000	0.000	0.000	0.000
302	A	328	GLN	0	0.004	0.000	40.776	0.133	0.133	0.000	0.000	0.000	0.000
303	A	329	SER	0	-0.001	-0.009	42.312	-0.116	-0.116	0.000	0.000	0.000	0.000
304	A	330	GLY	0	0.030	0.010	42.880	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	331	GLN	0	0.017	0.029	37.101	-0.415	-0.415	0.000	0.000	0.000	0.000
306	A	332	LYS	1	0.857	0.916	37.294	8.411	8.411	0.000	0.000	0.000	0.000
307	A	333	HIS	0	0.022	0.030	32.927	-0.442	-0.442	0.000	0.000	0.000	0.000
308	A	334	TYR	0	-0.086	-0.069	29.488	0.374	0.374	0.000	0.000	0.000	0.000
309	A	335	PHE	0	0.016	0.002	29.718	-0.423	-0.423	0.000	0.000	0.000	0.000
310	A	336	ARG	1	0.791	0.899	27.865	10.198	10.198	0.000	0.000	0.000	0.000
311	A	337	ASN	0	0.052	0.022	24.905	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	338	ASN	0	-0.038	-0.016	25.286	-0.992	-0.992	0.000	0.000	0.000	0.000
313	A	339	VAL	0	0.061	0.029	24.754	0.494	0.494	0.000	0.000	0.000	0.000
314	A	340	SER	0	-0.020	0.016	26.607	-0.335	-0.335	0.000	0.000	0.000	0.000
315	A	341	LEU	0	0.028	0.019	26.735	0.260	0.260	0.000	0.000	0.000	0.000
316	A	342	SER	0	-0.034	-0.038	29.360	-0.156	-0.156	0.000	0.000	0.000	0.000
317	A	343	ALA	0	0.049	0.041	31.299	0.113	0.113	0.000	0.000	0.000	0.000
318	A	344	SER	0	0.017	0.016	33.007	-0.150	-0.150	0.000	0.000	0.000	0.000
319	A	345	VAL	0	0.032	0.004	32.276	-0.338	-0.338	0.000	0.000	0.000	0.000
320	A	346	THR	0	-0.041	-0.018	34.738	0.375	0.375	0.000	0.000	0.000	0.000
321	A	347	VAL	0	-0.013	0.000	32.840	-0.190	-0.190	0.000	0.000	0.000	0.000
322	A	348	SER	0	0.027	0.023	36.004	0.239	0.239	0.000	0.000	0.000	0.000
323	A	349	ASN	0	-0.034	-0.029	37.721	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	350	ALA	0	0.033	0.019	35.149	-0.163	-0.163	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.850	-0.896	34.849	-8.550	-8.550	0.000	0.000	0.000	0.000
326	A	352	ALA	0	-0.011	-0.004	33.707	-0.343	-0.343	0.000	0.000	0.000	0.000
327	A	353	LYS	1	0.940	0.973	33.176	9.309	9.309	0.000	0.000	0.000	0.000
328	A	354	SER	0	0.034	0.003	30.335	-0.210	-0.210	0.000	0.000	0.000	0.000
329	A	355	ASN	0	-0.012	-0.018	29.672	-0.885	-0.885	0.000	0.000	0.000	0.000
330	A	356	SER	0	0.015	0.003	29.300	0.180	0.180	0.000	0.000	0.000	0.000
331	A	357	TRP	0	-0.037	-0.020	29.248	0.006	0.006	0.000	0.000	0.000	0.000
332	A	358	ASP	-1	-0.749	-0.864	34.112	-9.254	-9.254	0.000	0.000	0.000	0.000
333	A	359	THR	0	-0.014	-0.014	35.004	0.144	0.144	0.000	0.000	0.000	0.000
334	A	360	GLY	0	-0.018	0.010	31.682	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	361	PRO	0	-0.031	-0.004	29.772	0.265	0.265	0.000	0.000	0.000	0.000
336	A	362	ALA	0	0.021	0.003	31.238	-0.259	-0.259	0.000	0.000	0.000	0.000
337	A	363	ALA	0	0.001	0.011	28.297	-0.137	-0.137	0.000	0.000	0.000	0.000
338	A	364	SER	0	-0.053	-0.039	29.976	0.289	0.289	0.000	0.000	0.000	0.000
339	A	365	ALA	0	0.009	-0.027	28.349	-0.381	-0.381	0.000	0.000	0.000	0.000
340	A	366	SER	0	-0.030	-0.006	27.724	-0.277	-0.277	0.000	0.000	0.000	0.000
341	A	367	ASP	-1	-0.727	-0.804	26.669	-11.064	-11.064	0.000	0.000	0.000	0.000
342	A	368	PHE	0	-0.010	-0.003	22.091	-0.486	-0.486	0.000	0.000	0.000	0.000
343	A	369	VAL	0	0.002	0.005	19.926	0.483	0.483	0.000	0.000	0.000	0.000
344	A	370	SER	0	0.016	0.002	19.742	0.356	0.356	0.000	0.000	0.000	0.000
345	A	371	LEU	0	0.009	-0.002	21.423	-0.276	-0.276	0.000	0.000	0.000	0.000
346	A	372	ASP	-1	-0.830	-0.891	20.963	-14.298	-14.298	0.000	0.000	0.000	0.000
347	A	373	THR	0	-0.026	-0.027	20.048	-0.702	-0.702	0.000	0.000	0.000	0.000
348	A	374	SER	0	-0.029	-0.028	19.851	-0.629	-0.629	0.000	0.000	0.000	0.000
349	A	375	LEU	0	0.002	-0.012	15.839	-0.928	-0.928	0.000	0.000	0.000	0.000
350	A	376	ALA	0	0.003	0.011	14.584	-1.383	-1.383	0.000	0.000	0.000	0.000
351	A	377	THR	0	-0.035	-0.014	14.593	-0.779	-0.779	0.000	0.000	0.000	0.000
352	A	378	VAL	0	-0.014	0.010	11.139	0.057	0.057	0.000	0.000	0.000	0.000
353	A	379	SER	0	-0.012	-0.022	8.728	0.698	0.698	0.000	0.000	0.000	0.000
354	A	380	ARG	1	0.773	0.867	6.574	30.971	30.971	0.000	0.000	0.000	0.000
361	A	387	PRO	0	0.012	0.021	6.861	-2.952	-2.952	0.000	0.000	0.000	0.000
362	A	388	GLU	-1	-0.931	-0.961	8.049	-27.057	-27.057	0.000	0.000	0.000	0.000
363	A	389	THR	0	-0.008	-0.012	9.824	1.512	1.512	0.000	0.000	0.000	0.000
364	A	390	SER	0	0.042	-0.002	13.384	0.655	0.655	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.070	-0.009	16.492	0.945	0.945	0.000	0.000	0.000	0.000
366	A	392	PHE	0	-0.014	-0.017	17.154	-0.739	-0.739	0.000	0.000	0.000	0.000
367	A	393	ARG	1	0.885	0.965	11.768	23.046	23.046	0.000	0.000	0.000	0.000
368	A	394	LEU	0	0.049	0.034	18.528	0.646	0.646	0.000	0.000	0.000	0.000
369	A	395	SER	0	-0.048	-0.045	21.344	-0.439	-0.439	0.000	0.000	0.000	0.000
370	A	396	ALA	0	0.007	-0.015	23.863	0.085	0.085	0.000	0.000	0.000	0.000
371	A	397	ASN	0	-0.004	0.001	24.748	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	398	SER	0	-0.038	-0.028	25.672	0.397	0.397	0.000	0.000	0.000	0.000
373	A	399	LYS	1	0.974	0.966	27.723	9.118	9.118	0.000	0.000	0.000	0.000
374	A	400	LEU	0	-0.017	-0.013	25.493	0.217	0.217	0.000	0.000	0.000	0.000
375	A	401	ILE	0	-0.013	0.005	23.491	-0.237	-0.237	0.000	0.000	0.000	0.000
376	A	402	ASN	0	-0.011	-0.011	24.875	0.316	0.316	0.000	0.000	0.000	0.000
377	A	403	ALA	0	-0.016	0.004	26.545	0.395	0.395	0.000	0.000	0.000	0.000
378	A	404	GLY	0	0.005	0.004	26.865	0.343	0.343	0.000	0.000	0.000	0.000
379	A	405	THR	0	-0.062	-0.075	27.877	0.132	0.132	0.000	0.000	0.000	0.000
380	A	406	LYS	1	0.908	0.957	26.604	10.633	10.633	0.000	0.000	0.000	0.000
381	A	407	GLU	-1	-0.778	-0.840	25.824	-10.405	-10.405	0.000	0.000	0.000	0.000
382	A	408	SER	0	0.011	0.002	25.254	-0.320	-0.320	0.000	0.000	0.000	0.000
383	A	409	ASN	0	-0.039	-0.041	21.779	-0.057	-0.057	0.000	0.000	0.000	0.000
384	A	410	ILE	0	-0.027	0.010	20.592	-0.696	-0.696	0.000	0.000	0.000	0.000
385	A	411	SER	0	0.010	0.006	15.894	0.614	0.614	0.000	0.000	0.000	0.000
386	A	412	TYR	0	-0.027	-0.011	19.015	0.330	0.330	0.000	0.000	0.000	0.000
387	A	413	SER	0	-0.003	0.015	18.448	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	414	GLY	0	0.029	0.017	20.383	0.558	0.558	0.000	0.000	0.000	0.000
389	A	415	SER	0	-0.034	-0.026	23.850	0.075	0.075	0.000	0.000	0.000	0.000
390	A	416	ALA	0	-0.037	-0.047	25.667	0.405	0.405	0.000	0.000	0.000	0.000
391	A	417	PRO	0	-0.002	0.008	22.679	-0.245	-0.245	0.000	0.000	0.000	0.000
392	A	418	ASP	-1	-0.731	-0.838	21.366	-13.566	-13.566	0.000	0.000	0.000	0.000
393	A	419	LEU	0	-0.088	-0.043	23.444	-0.087	-0.087	0.000	0.000	0.000	0.000
394	A	420	GLY	0	-0.007	-0.005	22.545	-0.166	-0.166	0.000	0.000	0.000	0.000
395	A	421	ALA	0	-0.018	-0.009	17.693	-0.260	-0.260	0.000	0.000	0.000	0.000
396	A	422	PHE	0	-0.073	-0.039	13.312	-0.897	-0.897	0.000	0.000	0.000	0.000
397	A	423	GLU	-1	-0.728	-0.842	16.609	-14.519	-14.519	0.000	0.000	0.000	0.000
398	A	424	ARG	1	0.837	0.910	16.669	14.414	14.414	0.000	0.000	0.000	0.000
399	A	425	ASN	-1	-0.901	-0.945	14.857	-17.537	-17.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ALA)