FMO DATABASE

FMODB ID: N6KGQ

Calculation Name: 1CG2-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CG2

Chain ID: A

ChEMBL ID:

UniProt ID: P06621

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	389
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5851599.307505
FMO2-HF: Nuclear repulsion	5708135.840435
FMO2-HF: Total energy	-143463.46707
FMO2-MP2: Total energy	-143887.770112

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:GLN)

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

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.
-120.286	-114.819	11.729	-7.487	-9.708	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.913

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	ARG	1	0.966	0.993	3.852	30.988	32.495	-0.015	-0.593	-0.899	0.000
317	A	342	ALA	0	-0.011	0.000	2.844	-1.337	0.203	0.561	-0.699	-1.402	0.006
318	A	343	TYR	0	-0.089	-0.087	3.199	-7.662	-6.115	0.254	-0.621	-1.180	-0.005
319	A	344	TYR	0	0.019	-0.032	5.136	0.747	0.716	-0.001	-0.004	0.036	0.000
320	A	345	LYS	1	0.842	0.931	2.776	22.186	23.473	0.375	-0.506	-1.155	0.006
321	A	346	GLU	-1	-0.827	-0.884	2.080	-84.820	-85.399	10.555	-4.984	-4.993	-0.050
322	A	347	ALA	0	-0.037	-0.013	4.417	1.867	1.877	0.000	-0.021	0.012	0.000
381	A	406	ARG	1	0.795	0.881	3.560	48.903	49.089	0.000	-0.059	-0.127	0.000
4	A	29	ASP	-1	-0.775	-0.849	6.155	-25.191	-25.191	0.000	0.000	0.000	0.000
5	A	30	ASN	0	0.019	-0.019	8.917	1.596	1.596	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.044	0.039	12.051	1.667	1.667	0.000	0.000	0.000	0.000
7	A	32	LEU	0	0.019	0.005	10.074	1.059	1.059	0.000	0.000	0.000	0.000
8	A	33	PHE	0	-0.025	-0.018	10.280	0.779	0.779	0.000	0.000	0.000	0.000
9	A	34	GLN	0	-0.070	-0.026	12.636	0.486	0.486	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.067	0.032	16.076	0.909	0.909	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.002	-0.003	14.506	0.905	0.905	0.000	0.000	0.000	0.000
12	A	37	THR	0	-0.060	-0.045	15.562	0.617	0.617	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.874	-0.931	17.928	-13.895	-13.895	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.811	-0.905	19.602	-12.512	-12.512	0.000	0.000	0.000	0.000
15	A	40	GLN	0	-0.018	0.005	20.208	0.072	0.072	0.000	0.000	0.000	0.000
16	A	41	PRO	0	-0.007	-0.020	21.860	0.489	0.489	0.000	0.000	0.000	0.000
17	A	42	ALA	0	0.015	0.013	24.399	0.535	0.535	0.000	0.000	0.000	0.000
18	A	43	VAL	0	0.005	0.005	20.861	0.368	0.368	0.000	0.000	0.000	0.000
19	A	44	ILE	0	-0.001	0.000	24.318	0.437	0.437	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.854	0.910	26.640	9.514	9.514	0.000	0.000	0.000	0.000
21	A	46	THR	0	-0.018	-0.035	26.647	0.579	0.579	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.030	0.024	24.250	0.222	0.222	0.000	0.000	0.000	0.000
23	A	48	GLU	-1	-0.864	-0.910	28.460	-8.557	-8.557	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.865	0.929	29.715	10.300	10.300	0.000	0.000	0.000	0.000
25	A	50	LEU	0	0.007	0.008	27.969	0.217	0.217	0.000	0.000	0.000	0.000
26	A	51	VAL	0	-0.014	-0.001	30.675	0.169	0.169	0.000	0.000	0.000	0.000
27	A	52	ASN	0	-0.075	-0.055	33.249	0.389	0.389	0.000	0.000	0.000	0.000
28	A	53	ILE	0	-0.023	0.020	35.092	0.259	0.259	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.769	-0.885	36.019	-7.481	-7.481	0.000	0.000	0.000	0.000
30	A	55	THR	0	0.004	-0.024	33.959	0.062	0.062	0.000	0.000	0.000	0.000
31	A	56	GLY	0	0.061	0.059	36.309	-0.161	-0.161	0.000	0.000	0.000	0.000
32	A	57	THR	0	-0.029	-0.049	35.889	0.159	0.159	0.000	0.000	0.000	0.000
33	A	58	GLY	0	-0.023	-0.013	38.446	0.191	0.191	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.827	-0.906	40.285	-7.066	-7.066	0.000	0.000	0.000	0.000
35	A	60	ALA	0	-0.001	-0.022	41.187	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	61	GLU	-1	-0.941	-0.952	42.946	-6.866	-6.866	0.000	0.000	0.000	0.000
37	A	62	GLY	0	0.041	0.016	39.838	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	63	ILE	0	-0.031	-0.029	36.291	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.002	0.015	37.581	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	65	ALA	0	-0.004	-0.002	38.860	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	66	ALA	0	0.011	0.003	33.816	-0.186	-0.186	0.000	0.000	0.000	0.000
42	A	67	GLY	0	0.051	0.011	34.113	-0.270	-0.270	0.000	0.000	0.000	0.000
43	A	68	ASN	0	-0.014	-0.011	35.178	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	69	PHE	0	-0.012	-0.002	30.111	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	70	LEU	0	0.016	0.002	28.751	-0.228	-0.228	0.000	0.000	0.000	0.000
46	A	71	GLU	-1	-0.786	-0.875	31.085	-8.601	-8.601	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.014	-0.005	33.192	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.836	-0.919	28.687	-10.559	-10.559	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.008	-0.002	26.802	-0.350	-0.350	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.847	0.911	29.354	8.417	8.417	0.000	0.000	0.000	0.000
51	A	76	ASN	0	-0.052	-0.023	30.343	0.128	0.128	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.068	-0.028	24.263	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	78	GLY	0	-0.044	-0.015	26.990	-0.329	-0.329	0.000	0.000	0.000	0.000
54	A	79	PHE	0	-0.034	-0.024	23.484	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	80	THR	0	-0.025	-0.013	29.459	0.469	0.469	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.045	-0.018	31.451	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.062	-0.027	33.517	0.330	0.330	0.000	0.000	0.000	0.000
58	A	83	ARG	1	0.824	0.888	35.066	7.823	7.823	0.000	0.000	0.000	0.000
59	A	84	SER	0	0.006	0.005	36.571	0.211	0.211	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.877	0.944	38.219	7.008	7.008	0.000	0.000	0.000	0.000
61	A	86	SER	0	-0.022	-0.008	38.887	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	87	ALA	0	0.002	0.012	39.700	0.248	0.248	0.000	0.000	0.000	0.000
63	A	88	GLY	0	0.020	0.003	41.688	0.041	0.041	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.029	-0.035	45.178	0.022	0.022	0.000	0.000	0.000	0.000
65	A	90	VAL	0	-0.002	0.024	39.207	0.055	0.055	0.000	0.000	0.000	0.000
66	A	91	VAL	0	0.004	0.004	41.787	0.048	0.048	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.062	0.036	40.079	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.872	-0.924	38.190	-7.641	-7.641	0.000	0.000	0.000	0.000
69	A	94	ASN	0	0.007	-0.001	33.800	-0.293	-0.293	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.016	-0.004	32.115	0.153	0.153	0.000	0.000	0.000	0.000
71	A	96	VAL	0	0.048	0.018	30.294	-0.344	-0.344	0.000	0.000	0.000	0.000
72	A	97	GLY	0	0.012	0.020	29.300	0.286	0.286	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.802	0.879	27.683	9.963	9.963	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.007	0.016	24.283	0.339	0.339	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.906	0.936	25.390	11.064	11.064	0.000	0.000	0.000	0.000
76	A	101	GLY	0	0.024	0.025	22.632	0.003	0.003	0.000	0.000	0.000	0.000
77	A	102	ARG	1	0.846	0.907	22.542	12.555	12.555	0.000	0.000	0.000	0.000
78	A	103	GLY	0	-0.001	0.006	22.819	0.447	0.447	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.008	0.013	19.697	-0.705	-0.705	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.863	0.943	17.795	16.312	16.312	0.000	0.000	0.000	0.000
81	A	106	ASN	0	-0.028	-0.002	20.488	0.299	0.299	0.000	0.000	0.000	0.000
82	A	107	LEU	0	0.017	0.009	16.867	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.004	0.002	20.966	0.570	0.570	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.022	-0.008	19.087	-0.467	-0.467	0.000	0.000	0.000	0.000
85	A	110	MET	0	-0.011	0.000	22.297	0.614	0.614	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.056	0.003	23.205	-0.624	-0.624	0.000	0.000	0.000	0.000
87	A	112	HIS	1	0.818	0.916	25.599	10.482	10.482	0.000	0.000	0.000	0.000
88	A	113	MET	0	-0.031	-0.003	29.136	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.798	-0.868	31.875	-8.734	-8.734	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.020	-0.005	31.893	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	116	VAL	0	-0.002	-0.007	33.296	0.267	0.267	0.000	0.000	0.000	0.000
92	A	117	TYR	0	-0.066	-0.052	32.139	0.324	0.324	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.020	-0.013	37.816	0.088	0.088	0.000	0.000	0.000	0.000
94	A	119	LYS	0	0.005	-0.004	41.045	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.038	-0.023	43.154	0.136	0.136	0.000	0.000	0.000	0.000
96	A	121	ILE	0	-0.014	-0.004	37.815	0.075	0.075	0.000	0.000	0.000	0.000
97	A	122	LEU	0	0.032	0.015	36.638	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.068	-0.031	40.020	0.024	0.024	0.000	0.000	0.000	0.000
99	A	124	LYS	1	0.842	0.923	40.984	6.724	6.724	0.000	0.000	0.000	0.000
100	A	125	ALA	0	-0.016	-0.009	36.187	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	126	PRO	0	0.037	0.027	37.035	-0.142	-0.142	0.000	0.000	0.000	0.000
102	A	127	PHE	0	0.034	0.011	29.825	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	128	ARG	1	0.885	0.949	32.827	8.673	8.673	0.000	0.000	0.000	0.000
104	A	129	VAL	0	-0.002	-0.002	28.600	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.920	-0.956	29.778	-8.548	-8.548	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.002	0.008	28.378	-0.238	-0.238	0.000	0.000	0.000	0.000
107	A	132	ASP	-1	-0.865	-0.924	22.773	-11.398	-11.398	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.845	0.926	23.865	10.410	10.410	0.000	0.000	0.000	0.000
109	A	134	ALA	0	0.030	0.021	26.035	0.328	0.328	0.000	0.000	0.000	0.000
110	A	135	TYR	0	-0.011	-0.024	27.668	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	136	GLY	0	0.044	0.004	30.519	0.112	0.112	0.000	0.000	0.000	0.000
112	A	137	PRO	0	-0.040	-0.013	31.235	-0.233	-0.233	0.000	0.000	0.000	0.000
113	A	138	GLY	0	0.089	0.044	30.261	0.046	0.046	0.000	0.000	0.000	0.000
114	A	139	ILE	0	-0.106	-0.048	26.965	-0.297	-0.297	0.000	0.000	0.000	0.000
115	A	140	ALA	0	-0.041	-0.038	24.341	-0.435	-0.435	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.841	-0.917	24.795	-10.446	-10.446	0.000	0.000	0.000	0.000
117	A	142	ASP	-1	-0.725	-0.877	24.734	-11.201	-11.201	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.761	0.884	26.701	8.845	8.845	0.000	0.000	0.000	0.000
119	A	144	GLY	0	0.038	0.023	23.887	-0.223	-0.223	0.000	0.000	0.000	0.000
120	A	145	GLY	0	0.051	0.026	21.730	-0.537	-0.537	0.000	0.000	0.000	0.000
121	A	146	ASN	0	-0.067	-0.031	22.653	-0.471	-0.471	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.009	0.000	23.913	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	148	VAL	0	-0.002	0.001	17.593	-0.385	-0.385	0.000	0.000	0.000	0.000
124	A	149	ILE	0	0.008	0.027	19.645	-0.674	-0.674	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.011	-0.001	21.280	-0.303	-0.303	0.000	0.000	0.000	0.000
126	A	151	HIS	0	-0.032	-0.027	21.093	0.526	0.526	0.000	0.000	0.000	0.000
127	A	152	THR	0	-0.018	-0.020	15.895	-0.786	-0.786	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.028	-0.022	18.285	-0.555	-0.555	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.831	0.941	20.782	11.985	11.985	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.063	0.043	15.862	-0.283	-0.283	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.035	-0.027	14.489	-0.363	-0.363	0.000	0.000	0.000	0.000
132	A	157	LYS	1	0.836	0.931	18.166	11.884	11.884	0.000	0.000	0.000	0.000
133	A	158	GLU	-1	-0.940	-0.976	20.407	-13.846	-13.846	0.000	0.000	0.000	0.000
134	A	159	TYR	0	-0.082	-0.067	12.049	0.297	0.297	0.000	0.000	0.000	0.000
135	A	160	GLY	0	0.001	0.007	18.453	-0.366	-0.366	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.003	0.008	15.081	0.110	0.110	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.843	0.911	18.075	15.065	15.065	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.896	-0.936	16.653	-16.296	-16.296	0.000	0.000	0.000	0.000
139	A	164	TYR	0	0.055	0.026	17.510	-0.578	-0.578	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.014	0.015	20.002	0.719	0.719	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.061	-0.063	22.942	0.764	0.764	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.012	0.026	19.275	-0.476	-0.476	0.000	0.000	0.000	0.000
143	A	168	THR	0	0.013	-0.003	23.076	0.721	0.721	0.000	0.000	0.000	0.000
144	A	169	VAL	0	-0.018	-0.005	23.844	-0.525	-0.525	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.016	0.001	26.075	0.475	0.475	0.000	0.000	0.000	0.000
146	A	171	PHE	0	0.051	0.018	25.843	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	172	ASN	0	-0.005	-0.027	29.705	0.139	0.139	0.000	0.000	0.000	0.000
148	A	173	THR	0	-0.001	-0.022	32.203	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	174	ASP	-1	-0.785	-0.885	34.509	-8.175	-8.175	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.840	-0.906	28.898	-9.708	-9.708	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.758	-0.883	31.862	-9.058	-9.058	0.000	0.000	0.000	0.000
152	A	177	LYS	1	0.765	0.872	33.815	7.673	7.673	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.008	0.006	34.422	0.208	0.208	0.000	0.000	0.000	0.000
154	A	179	SER	0	0.006	-0.021	31.771	0.045	0.045	0.000	0.000	0.000	0.000
155	A	180	PHE	0	-0.062	-0.028	34.995	0.006	0.006	0.000	0.000	0.000	0.000
156	A	181	GLY	0	-0.030	-0.018	38.176	0.122	0.122	0.000	0.000	0.000	0.000
157	A	182	SER	0	0.000	-0.025	33.542	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.965	0.979	32.958	8.011	8.011	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.916	-0.944	33.329	-8.404	-8.404	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.012	-0.005	32.753	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	186	ILE	0	0.005	-0.005	28.436	-0.268	-0.268	0.000	0.000	0.000	0.000
162	A	187	GLN	0	-0.034	-0.020	29.251	-0.360	-0.360	0.000	0.000	0.000	0.000
163	A	188	GLU	-1	-0.923	-0.961	30.765	-9.231	-9.231	0.000	0.000	0.000	0.000
164	A	189	GLU	-1	-0.807	-0.909	28.698	-10.432	-10.432	0.000	0.000	0.000	0.000
165	A	190	ALA	0	-0.007	-0.001	26.492	-0.442	-0.442	0.000	0.000	0.000	0.000
166	A	191	LYS	0	0.013	0.004	26.890	-0.501	-0.501	0.000	0.000	0.000	0.000
167	A	192	LEU	0	-0.062	-0.027	28.704	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	193	ALA	0	-0.026	0.008	23.306	-0.270	-0.270	0.000	0.000	0.000	0.000
169	A	194	ASP	-1	-0.868	-0.939	20.637	-13.797	-13.797	0.000	0.000	0.000	0.000
170	A	195	TYR	0	-0.009	-0.016	16.029	-0.562	-0.562	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.021	0.011	19.961	0.289	0.289	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.031	-0.021	15.217	-0.635	-0.635	0.000	0.000	0.000	0.000
173	A	198	SER	0	-0.032	-0.023	18.982	0.629	0.629	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.032	-0.041	17.059	-0.890	-0.890	0.000	0.000	0.000	0.000
175	A	200	GLU	-1	-0.730	-0.854	20.710	-10.830	-10.830	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.026	-0.006	20.374	-0.769	-0.769	0.000	0.000	0.000	0.000
177	A	202	THR	0	0.014	-0.007	16.346	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	203	SER	0	-0.008	-0.016	19.712	0.430	0.430	0.000	0.000	0.000	0.000
179	A	204	ALA	0	-0.002	-0.010	18.979	-0.579	-0.579	0.000	0.000	0.000	0.000
180	A	205	GLY	0	-0.042	-0.021	18.742	0.412	0.412	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.863	-0.917	17.985	-12.684	-12.684	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.756	-0.810	14.248	-16.355	-16.355	0.000	0.000	0.000	0.000
183	A	208	LYS	1	0.808	0.889	14.435	12.013	12.013	0.000	0.000	0.000	0.000
184	A	209	LEU	0	0.036	0.032	11.618	0.082	0.082	0.000	0.000	0.000	0.000
185	A	210	SER	0	-0.027	-0.069	15.381	0.106	0.106	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.013	-0.008	15.451	-0.388	-0.388	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.011	0.004	18.974	0.200	0.200	0.000	0.000	0.000	0.000
188	A	213	THR	0	-0.009	0.016	22.659	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	214	SER	0	-0.034	-0.030	25.402	0.064	0.064	0.000	0.000	0.000	0.000
190	A	215	GLY	0	0.018	0.034	28.964	0.005	0.005	0.000	0.000	0.000	0.000
191	A	216	ILE	0	-0.042	-0.025	31.677	0.145	0.145	0.000	0.000	0.000	0.000
192	A	217	ALA	0	-0.018	-0.011	35.002	0.008	0.008	0.000	0.000	0.000	0.000
193	A	218	TYR	0	0.003	0.014	37.589	0.008	0.008	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.001	0.006	42.002	0.058	0.058	0.000	0.000	0.000	0.000
195	A	220	GLN	0	-0.009	-0.010	45.132	0.137	0.137	0.000	0.000	0.000	0.000
196	A	221	VAL	0	0.014	0.002	48.735	0.002	0.002	0.000	0.000	0.000	0.000
197	A	222	ASN	0	-0.035	-0.014	51.818	0.106	0.106	0.000	0.000	0.000	0.000
198	A	223	ILE	0	0.008	0.009	55.116	0.031	0.031	0.000	0.000	0.000	0.000
199	A	224	THR	0	-0.007	-0.008	58.142	0.008	0.008	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.025	0.019	61.690	0.004	0.004	0.000	0.000	0.000	0.000
201	A	226	LYS	1	0.893	0.935	64.698	4.585	4.585	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.022	0.019	68.374	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.002	-0.014	70.056	0.059	0.059	0.000	0.000	0.000	0.000
204	A	229	HIS	0	0.025	0.013	72.369	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	230	ALA	0	0.026	-0.006	72.943	0.029	0.029	0.000	0.000	0.000	0.000
206	A	231	GLY	0	-0.029	-0.009	74.854	0.024	0.024	0.000	0.000	0.000	0.000
207	A	232	ALA	0	-0.053	-0.024	77.757	0.053	0.053	0.000	0.000	0.000	0.000
208	A	233	ALA	0	0.064	0.038	77.533	0.034	0.034	0.000	0.000	0.000	0.000
209	A	234	PRO	0	-0.017	0.012	72.991	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	235	GLU	-1	-0.875	-0.957	72.460	-4.116	-4.116	0.000	0.000	0.000	0.000
211	A	236	LEU	0	-0.015	0.002	73.504	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	237	GLY	0	-0.042	-0.008	71.015	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	238	VAL	0	-0.033	-0.010	65.303	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	239	ASN	0	0.066	0.011	64.274	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.078	0.026	60.904	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	241	LEU	0	0.026	0.015	58.772	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	242	VAL	0	-0.031	-0.004	59.688	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	243	GLU	-1	-0.725	-0.851	58.598	-5.245	-5.245	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.008	-0.010	55.994	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.026	-0.031	55.161	-0.105	-0.105	0.000	0.000	0.000	0.000
221	A	246	ASP	-1	-0.824	-0.891	55.575	-5.321	-5.321	0.000	0.000	0.000	0.000
222	A	247	LEU	0	0.017	0.019	51.639	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	248	VAL	0	0.005	0.021	50.266	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	249	LEU	0	-0.003	-0.004	50.494	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	250	ARG	1	0.748	0.859	51.366	5.375	5.375	0.000	0.000	0.000	0.000
226	A	251	THR	0	-0.009	-0.033	48.047	-0.096	-0.096	0.000	0.000	0.000	0.000
227	A	252	MET	0	-0.013	-0.002	46.391	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	253	ASN	0	-0.029	-0.005	44.947	-0.119	-0.119	0.000	0.000	0.000	0.000
229	A	254	ILE	0	0.008	0.005	42.217	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	255	ASP	-1	-0.877	-0.918	39.487	-7.646	-7.646	0.000	0.000	0.000	0.000
231	A	256	ASP	-1	-0.809	-0.915	38.024	-7.667	-7.667	0.000	0.000	0.000	0.000
232	A	257	LYS	0	-0.002	-0.008	35.186	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	258	ALA	0	-0.035	-0.008	34.083	-0.220	-0.220	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.843	0.915	33.017	7.641	7.641	0.000	0.000	0.000	0.000
235	A	260	ASN	0	-0.043	-0.008	29.941	-0.258	-0.258	0.000	0.000	0.000	0.000
236	A	261	LEU	0	-0.032	-0.008	32.692	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	262	ARG	0	-0.007	-0.004	33.637	0.029	0.029	0.000	0.000	0.000	0.000
238	A	263	PHE	0	-0.008	-0.021	37.359	0.006	0.006	0.000	0.000	0.000	0.000
239	A	264	ASN	0	-0.003	-0.003	39.880	0.015	0.015	0.000	0.000	0.000	0.000
240	A	265	TRP	0	0.010	-0.006	42.912	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	266	THR	0	-0.026	-0.015	42.736	0.053	0.053	0.000	0.000	0.000	0.000
242	A	267	ILE	0	-0.018	0.000	46.160	0.083	0.083	0.000	0.000	0.000	0.000
243	A	268	ALA	0	0.012	0.001	49.295	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	269	LYS	1	0.943	0.981	52.837	5.520	5.520	0.000	0.000	0.000	0.000
245	A	270	ALA	0	0.040	0.004	56.245	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	271	GLY	0	-0.007	0.013	59.714	0.040	0.040	0.000	0.000	0.000	0.000
247	A	272	ASN	0	-0.061	-0.031	62.359	0.003	0.003	0.000	0.000	0.000	0.000
248	A	273	VAL	0	0.055	0.033	64.826	0.013	0.013	0.000	0.000	0.000	0.000
249	A	274	SER	0	0.020	0.008	68.083	0.009	0.009	0.000	0.000	0.000	0.000
250	A	275	ASN	0	-0.004	0.004	69.020	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	276	ILE	0	-0.034	-0.016	69.799	0.064	0.064	0.000	0.000	0.000	0.000
252	A	277	ILE	0	0.001	0.014	67.715	-0.071	-0.071	0.000	0.000	0.000	0.000
253	A	278	PRO	0	-0.032	-0.016	63.227	0.008	0.008	0.000	0.000	0.000	0.000
254	A	279	ALA	0	0.055	0.018	64.920	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	280	SER	0	-0.029	-0.015	60.442	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	281	ALA	0	0.029	0.003	57.591	0.038	0.038	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.069	-0.021	52.290	0.012	0.012	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.011	0.007	50.863	0.019	0.019	0.000	0.000	0.000	0.000
259	A	284	ASN	0	0.024	-0.003	46.860	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	285	ALA	0	0.039	0.017	44.048	0.046	0.046	0.000	0.000	0.000	0.000
261	A	286	ASP	-1	-0.832	-0.856	38.186	-7.740	-7.740	0.000	0.000	0.000	0.000
262	A	287	VAL	0	0.026	0.005	38.336	0.048	0.048	0.000	0.000	0.000	0.000
263	A	288	ARG	1	0.808	0.859	33.476	7.974	7.974	0.000	0.000	0.000	0.000
264	A	289	TYR	0	-0.003	0.001	32.878	0.038	0.038	0.000	0.000	0.000	0.000
265	A	290	ALA	0	0.074	0.050	28.606	-0.221	-0.221	0.000	0.000	0.000	0.000
266	A	291	ARG	1	0.844	0.896	27.301	9.841	9.841	0.000	0.000	0.000	0.000
267	A	292	ASN	0	0.025	0.011	30.587	0.430	0.430	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.738	-0.858	32.321	-9.243	-9.243	0.000	0.000	0.000	0.000
269	A	294	ASP	-1	-0.853	-0.929	33.636	-8.442	-8.442	0.000	0.000	0.000	0.000
270	A	295	PHE	0	-0.001	-0.007	36.096	0.272	0.272	0.000	0.000	0.000	0.000
271	A	296	ASP	-1	-0.825	-0.902	37.837	-7.775	-7.775	0.000	0.000	0.000	0.000
272	A	297	ALA	0	-0.014	-0.007	39.514	0.243	0.243	0.000	0.000	0.000	0.000
273	A	298	ALA	0	0.018	0.019	39.970	0.222	0.222	0.000	0.000	0.000	0.000
274	A	299	MET	0	-0.019	-0.012	41.514	0.265	0.265	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.844	0.922	43.843	6.707	6.707	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.065	-0.035	44.378	0.190	0.190	0.000	0.000	0.000	0.000
277	A	302	LEU	0	0.002	-0.004	45.562	0.159	0.159	0.000	0.000	0.000	0.000
278	A	303	GLU	-1	-0.843	-0.922	47.605	-5.820	-5.820	0.000	0.000	0.000	0.000
279	A	304	GLU	-1	-0.871	-0.936	50.071	-6.081	-6.081	0.000	0.000	0.000	0.000
280	A	305	ARG	1	0.842	0.905	47.647	6.342	6.342	0.000	0.000	0.000	0.000
281	A	306	ALA	0	-0.025	0.004	51.663	0.120	0.120	0.000	0.000	0.000	0.000
282	A	307	GLN	0	-0.030	-0.039	53.349	0.229	0.229	0.000	0.000	0.000	0.000
283	A	308	GLN	0	-0.056	-0.011	53.285	0.105	0.105	0.000	0.000	0.000	0.000
284	A	309	LYS	1	0.797	0.899	57.151	5.060	5.060	0.000	0.000	0.000	0.000
285	A	310	LYS	1	0.851	0.922	59.460	5.060	5.060	0.000	0.000	0.000	0.000
286	A	311	LEU	0	-0.032	-0.016	61.675	0.098	0.098	0.000	0.000	0.000	0.000
287	A	312	PRO	0	0.026	0.012	63.421	-0.060	-0.060	0.000	0.000	0.000	0.000
288	A	313	GLU	-1	-0.884	-0.948	64.564	-4.651	-4.651	0.000	0.000	0.000	0.000
289	A	314	ALA	0	-0.037	-0.016	62.019	0.033	0.033	0.000	0.000	0.000	0.000
290	A	315	ASP	-1	-0.848	-0.919	60.389	-5.215	-5.215	0.000	0.000	0.000	0.000
291	A	316	VAL	0	-0.007	-0.007	54.860	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	317	LYS	1	0.836	0.914	54.854	5.250	5.250	0.000	0.000	0.000	0.000
293	A	318	VAL	0	0.028	0.013	48.297	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	319	ILE	0	-0.012	-0.003	47.837	0.018	0.018	0.000	0.000	0.000	0.000
295	A	320	VAL	0	0.008	-0.001	42.521	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	321	THR	0	-0.012	0.002	41.459	0.015	0.015	0.000	0.000	0.000	0.000
297	A	322	ARG	1	0.838	0.903	35.721	8.055	8.055	0.000	0.000	0.000	0.000
298	A	323	GLY	0	0.012	0.012	36.246	0.062	0.062	0.000	0.000	0.000	0.000
299	A	324	ARG	1	0.761	0.887	29.890	9.565	9.565	0.000	0.000	0.000	0.000
300	A	325	PRO	0	-0.002	0.001	30.640	0.128	0.128	0.000	0.000	0.000	0.000
301	A	326	ALA	0	0.007	0.000	29.083	-0.171	-0.171	0.000	0.000	0.000	0.000
302	A	327	PHE	0	0.018	0.017	20.517	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	328	ASN	0	-0.055	-0.046	23.486	-0.065	-0.065	0.000	0.000	0.000	0.000
304	A	329	ALA	0	0.018	0.027	18.665	0.035	0.035	0.000	0.000	0.000	0.000
305	A	330	GLY	0	0.015	0.007	20.704	-0.192	-0.192	0.000	0.000	0.000	0.000
306	A	331	GLU	-1	-0.817	-0.905	17.273	-17.294	-17.294	0.000	0.000	0.000	0.000
307	A	332	GLY	0	-0.008	-0.005	17.247	-0.985	-0.985	0.000	0.000	0.000	0.000
308	A	333	GLY	0	0.081	0.026	16.969	-0.924	-0.924	0.000	0.000	0.000	0.000
309	A	334	LYS	1	0.847	0.918	14.415	16.878	16.878	0.000	0.000	0.000	0.000
310	A	335	LYS	1	0.943	0.978	12.464	19.840	19.840	0.000	0.000	0.000	0.000
311	A	336	LEU	0	-0.027	-0.014	11.816	-2.218	-2.218	0.000	0.000	0.000	0.000
312	A	337	VAL	0	0.033	0.016	11.394	-1.352	-1.352	0.000	0.000	0.000	0.000
313	A	338	ASP	-1	-0.902	-0.952	8.931	-23.654	-23.654	0.000	0.000	0.000	0.000
314	A	339	LYS	1	0.786	0.869	7.050	29.132	29.132	0.000	0.000	0.000	0.000
315	A	340	ALA	0	0.037	0.023	6.654	-2.619	-2.619	0.000	0.000	0.000	0.000
316	A	341	VAL	0	0.028	0.011	5.828	-0.585	-0.585	0.000	0.000	0.000	0.000
323	A	348	GLY	0	-0.020	-0.010	7.283	2.443	2.443	0.000	0.000	0.000	0.000
324	A	349	GLY	0	0.046	0.034	8.647	1.866	1.866	0.000	0.000	0.000	0.000
325	A	350	THR	0	-0.080	-0.061	8.088	-1.674	-1.674	0.000	0.000	0.000	0.000
326	A	351	LEU	0	0.030	0.023	9.372	0.653	0.653	0.000	0.000	0.000	0.000
327	A	352	GLY	0	0.001	0.014	10.503	-0.574	-0.574	0.000	0.000	0.000	0.000
328	A	353	VAL	0	-0.009	-0.019	11.642	-0.269	-0.269	0.000	0.000	0.000	0.000
329	A	354	GLU	0	-0.007	-0.004	14.443	0.430	0.430	0.000	0.000	0.000	0.000
330	A	355	GLU	-1	-0.963	-0.980	18.235	-12.028	-12.028	0.000	0.000	0.000	0.000
331	A	356	ARG	1	0.886	0.923	20.387	10.978	10.978	0.000	0.000	0.000	0.000
332	A	357	THR	-1	-0.730	-0.813	21.235	-11.876	-11.876	0.000	0.000	0.000	0.000
333	A	358	GLY	0	-0.058	-0.038	23.893	0.314	0.314	0.000	0.000	0.000	0.000
334	A	359	GLY	0	0.010	0.002	26.726	-0.069	-0.069	0.000	0.000	0.000	0.000
335	A	360	GLY	0	-0.028	-0.006	26.660	-0.344	-0.344	0.000	0.000	0.000	0.000
336	A	361	THR	0	0.053	-0.003	24.121	0.259	0.259	0.000	0.000	0.000	0.000
337	A	362	ASP	-1	-0.686	-0.842	27.097	-9.716	-9.716	0.000	0.000	0.000	0.000
338	A	363	ALA	0	-0.008	0.001	22.881	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	364	ALA	0	-0.037	-0.016	24.805	-0.094	-0.094	0.000	0.000	0.000	0.000
340	A	365	TYR	0	-0.019	-0.019	27.429	0.264	0.264	0.000	0.000	0.000	0.000
341	A	366	ALA	0	0.023	0.012	25.175	0.087	0.087	0.000	0.000	0.000	0.000
342	A	367	ALA	0	-0.005	0.003	24.948	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	368	LEU	0	-0.046	-0.014	26.366	0.053	0.053	0.000	0.000	0.000	0.000
344	A	369	SER	0	-0.021	-0.015	27.135	0.060	0.060	0.000	0.000	0.000	0.000
345	A	370	GLY	0	-0.032	-0.017	27.289	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	371	LYS	1	0.799	0.915	23.165	11.481	11.481	0.000	0.000	0.000	0.000
347	A	372	PRO	0	-0.062	-0.033	18.504	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	373	VAL	0	0.008	0.012	20.222	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	374	ILE	0	-0.038	-0.017	13.403	-0.421	-0.421	0.000	0.000	0.000	0.000
350	A	375	GLU	-1	-0.676	-0.809	17.659	-12.322	-12.322	0.000	0.000	0.000	0.000
351	A	376	SER	0	-0.047	-0.018	17.090	-0.701	-0.701	0.000	0.000	0.000	0.000
352	A	377	LEU	0	-0.015	-0.011	13.840	-0.800	-0.800	0.000	0.000	0.000	0.000
353	A	378	GLY	0	0.050	0.037	16.796	-0.400	-0.400	0.000	0.000	0.000	0.000
354	A	379	LEU	0	-0.058	-0.032	17.986	-0.617	-0.617	0.000	0.000	0.000	0.000
355	A	380	PRO	0	-0.006	0.011	16.797	0.478	0.478	0.000	0.000	0.000	0.000
356	A	381	GLY	0	0.045	0.000	19.467	0.202	0.202	0.000	0.000	0.000	0.000
357	A	382	PHE	0	-0.029	-0.020	23.074	0.019	0.019	0.000	0.000	0.000	0.000
358	A	383	GLY	0	0.026	0.017	26.140	0.072	0.072	0.000	0.000	0.000	0.000
359	A	384	TYR	0	0.023	0.032	22.793	0.345	0.345	0.000	0.000	0.000	0.000
360	A	385	HIS	1	0.808	0.895	29.459	9.360	9.360	0.000	0.000	0.000	0.000
361	A	386	SER	0	-0.055	-0.037	31.920	0.134	0.134	0.000	0.000	0.000	0.000
362	A	387	ASP	-1	-0.885	-0.938	33.885	-7.501	-7.501	0.000	0.000	0.000	0.000
363	A	388	LYS	1	0.864	0.934	32.373	8.539	8.539	0.000	0.000	0.000	0.000
364	A	389	ALA	0	0.017	-0.002	32.963	-0.142	-0.142	0.000	0.000	0.000	0.000
365	A	390	GLU	-1	-0.730	-0.836	28.650	-9.851	-9.851	0.000	0.000	0.000	0.000
366	A	391	TYR	0	-0.037	-0.031	24.586	0.027	0.027	0.000	0.000	0.000	0.000
367	A	392	VAL	0	0.024	0.018	22.668	-0.208	-0.208	0.000	0.000	0.000	0.000
368	A	393	ASP	-1	-0.811	-0.890	18.596	-13.432	-13.432	0.000	0.000	0.000	0.000
369	A	394	ILE	0	-0.003	-0.014	20.426	-0.509	-0.509	0.000	0.000	0.000	0.000
370	A	395	SER	0	-0.059	-0.057	18.672	-0.664	-0.664	0.000	0.000	0.000	0.000
371	A	396	ALA	0	-0.014	-0.016	15.761	-0.934	-0.934	0.000	0.000	0.000	0.000
372	A	397	ILE	0	0.006	0.010	15.816	-0.832	-0.832	0.000	0.000	0.000	0.000
373	A	398	PRO	0	0.025	0.023	15.001	-0.653	-0.653	0.000	0.000	0.000	0.000
374	A	399	ARG	1	0.839	0.928	11.225	15.631	15.631	0.000	0.000	0.000	0.000
375	A	400	ARG	1	0.782	0.879	11.516	15.082	15.082	0.000	0.000	0.000	0.000
376	A	401	LEU	0	0.026	0.019	13.766	-0.523	-0.523	0.000	0.000	0.000	0.000
377	A	402	TYR	0	-0.038	-0.032	5.782	-0.174	-0.174	0.000	0.000	0.000	0.000
378	A	403	MET	0	-0.025	-0.003	9.063	-1.893	-1.893	0.000	0.000	0.000	0.000
379	A	404	ALA	0	0.047	0.027	10.094	-0.892	-0.892	0.000	0.000	0.000	0.000
380	A	405	ALA	0	0.044	0.014	12.629	0.011	0.011	0.000	0.000	0.000	0.000
382	A	407	LEU	0	0.009	0.000	9.528	-1.091	-1.091	0.000	0.000	0.000	0.000
383	A	408	ILE	0	0.000	0.004	11.234	0.548	0.548	0.000	0.000	0.000	0.000
384	A	409	MET	0	-0.048	-0.027	9.782	0.813	0.813	0.000	0.000	0.000	0.000
385	A	410	ASP	-1	-0.832	-0.859	8.907	-32.006	-32.006	0.000	0.000	0.000	0.000
386	A	411	LEU	0	-0.021	-0.010	10.990	1.156	1.156	0.000	0.000	0.000	0.000
387	A	412	GLY	0	0.024	0.011	14.045	1.475	1.475	0.000	0.000	0.000	0.000
388	A	413	ALA	0	0.019	0.011	13.330	1.391	1.391	0.000	0.000	0.000	0.000
389	A	414	GLY	-1	-0.968	-0.980	13.450	-20.845	-20.845	0.000	0.000	0.000	0.000

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