FMO DATABASE

FMODB ID: K89M3

Calculation Name: 3EJB-B-Xray547

Preferred Name: Acyl carrier protein

Target Type: SINGLE PROTEIN

Ligand Name: protoporphyrin ix containing fe | s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate | heptyl 1-thio-beta-d-glucopyranoside

Ligand 3-letter code: HEM | ZMP | HTG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EJB

Chain ID: B

ChEMBL ID: CHEMBL3309006

UniProt ID: P0A6A8

Base Structure: X-ray

Registration Date: 2025-10-04

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	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6875639.221639
FMO2-HF: Nuclear repulsion	6721151.196015
FMO2-HF: Total energy	-154488.025624
FMO2-MP2: Total energy	-154938.447926

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-16.055	-13.455	0.239	-0.802	-2.037	-0.004

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.868

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	11	PHE	0	0.034	0.018	3.739	9.328	10.606	-0.011	-0.439	-0.828	-0.001
4	A	12	LEU	0	0.027	0.012	2.764	3.340	4.270	0.232	-0.287	-0.875	-0.003
5	A	13	LYS	1	0.808	0.915	3.293	52.922	53.314	0.018	-0.076	-0.334	0.000
6	A	14	ASN	0	0.056	0.014	6.577	6.042	6.042	0.000	0.000	0.000	0.000
7	A	15	PRO	0	0.017	0.034	8.677	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.008	-0.043	9.837	1.243	1.243	0.000	0.000	0.000	0.000
9	A	17	SER	0	-0.013	-0.002	10.489	0.739	0.739	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.035	-0.019	9.441	0.436	0.436	0.000	0.000	0.000	0.000
11	A	19	TYR	0	-0.018	-0.050	11.549	1.072	1.072	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.764	-0.872	14.496	-16.643	-16.643	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.058	-0.021	13.680	1.443	1.443	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.033	-0.019	13.798	0.916	0.916	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.778	0.877	17.209	16.940	16.940	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.023	-0.006	19.632	0.838	0.838	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.083	-0.020	19.754	0.608	0.608	0.000	0.000	0.000	0.000
18	A	26	HIS	0	0.001	-0.019	21.470	0.612	0.612	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.016	0.035	21.634	-0.707	-0.707	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.006	-0.005	22.585	-0.281	-0.281	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.067	0.037	16.893	0.279	0.279	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.908	0.972	19.889	11.652	11.652	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.029	0.007	17.646	-0.257	-0.257	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.050	-0.035	16.437	0.399	0.399	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.026	0.028	11.531	-1.342	-1.342	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.020	0.003	8.313	0.991	0.991	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.908	0.946	12.102	21.281	21.281	0.000	0.000	0.000	0.000
28	A	36	TYR	0	0.071	0.065	15.427	1.459	1.459	0.000	0.000	0.000	0.000
29	A	37	PRO	0	-0.015	-0.001	17.103	-0.629	-0.629	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.007	-0.013	19.638	0.360	0.360	0.000	0.000	0.000	0.000
31	A	39	TRP	0	-0.013	-0.021	20.540	-0.477	-0.477	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.038	-0.042	15.563	-0.295	-0.295	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.033	-0.009	18.972	0.105	0.105	0.000	0.000	0.000	0.000
34	A	42	THR	0	0.002	-0.019	17.175	-0.373	-0.373	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.043	0.038	19.994	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	44	TYR	0	-0.041	-0.042	23.617	0.038	0.038	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.859	-0.935	25.487	-10.117	-10.117	0.000	0.000	0.000	0.000
38	A	46	GLU	-1	-0.828	-0.913	25.523	-11.460	-11.460	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.023	-0.034	22.823	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.007	-0.006	25.296	0.170	0.170	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.023	-0.022	28.565	0.351	0.351	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.015	-0.016	25.686	0.272	0.272	0.000	0.000	0.000	0.000
43	A	51	LEU	0	-0.052	-0.017	24.646	0.087	0.087	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.912	0.966	28.873	9.064	9.064	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.839	-0.895	32.097	-8.772	-8.772	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.001	-0.011	32.391	-0.219	-0.219	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.809	0.894	34.244	8.805	8.805	0.000	0.000	0.000	0.000
48	A	56	PHE	0	0.055	0.029	28.445	-0.152	-0.152	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.943	0.993	30.199	8.825	8.825	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.009	0.012	27.272	-0.494	-0.494	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.892	0.940	21.643	13.555	13.555	0.000	0.000	0.000	0.000
52	A	60	THR	0	0.034	0.008	26.299	-0.570	-0.570	0.000	0.000	0.000	0.000
53	A	61	PRO	0	-0.001	0.017	21.766	-0.222	-0.222	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.012	0.003	22.458	-0.768	-0.768	0.000	0.000	0.000	0.000
55	A	63	PRO	0	-0.006	-0.018	24.605	0.324	0.324	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.884	-0.945	27.501	-9.775	-9.775	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.035	-0.011	30.894	0.321	0.321	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.059	-0.025	27.682	0.173	0.173	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.066	0.023	30.498	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.882	0.953	25.329	11.734	11.734	0.000	0.000	0.000	0.000
61	A	69	TYR	0	0.002	-0.012	23.358	-0.364	-0.364	0.000	0.000	0.000	0.000
62	A	70	GLN	0	0.060	0.050	28.278	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.815	-0.893	30.670	-9.533	-9.533	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.002	-0.010	23.212	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.022	-0.026	27.809	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	74	HIS	0	-0.084	-0.044	28.902	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	75	VAL	0	-0.010	-0.010	28.460	0.146	0.146	0.000	0.000	0.000	0.000
68	A	76	GLN	0	0.023	-0.008	22.954	0.178	0.178	0.000	0.000	0.000	0.000
69	A	77	ASN	0	0.025	0.005	28.032	-0.281	-0.281	0.000	0.000	0.000	0.000
70	A	78	GLN	0	0.020	0.019	30.779	0.148	0.148	0.000	0.000	0.000	0.000
71	A	79	MET	0	-0.042	0.005	26.835	0.030	0.030	0.000	0.000	0.000	0.000
72	A	80	MET	0	0.020	0.000	30.629	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.036	-0.011	23.509	0.063	0.063	0.000	0.000	0.000	0.000
74	A	82	PHE	0	-0.004	-0.017	23.103	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	83	GLN	0	0.019	0.041	28.768	0.228	0.228	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.012	-0.030	31.833	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	85	GLN	0	-0.058	-0.017	34.637	0.038	0.038	0.000	0.000	0.000	0.000
78	A	86	PRO	0	0.029	0.009	38.209	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.782	-0.898	37.372	-7.955	-7.955	0.000	0.000	0.000	0.000
80	A	88	HIS	0	-0.015	-0.015	32.292	0.041	0.041	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.887	0.939	35.868	8.139	8.139	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.814	0.900	38.747	7.810	7.810	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.000	-0.005	34.560	0.026	0.026	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.854	0.911	31.223	9.526	9.526	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.045	-0.035	35.981	0.013	0.013	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.011	0.006	39.522	0.061	0.061	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.037	0.021	34.978	0.050	0.050	0.000	0.000	0.000	0.000
88	A	96	SER	0	-0.054	-0.044	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.025	0.014	37.694	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.014	0.009	36.415	0.114	0.114	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.030	0.016	31.941	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	100	THR	0	-0.030	-0.003	35.802	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.036	0.012	37.685	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	102	ARG	1	1.026	1.013	38.724	6.819	6.819	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.025	-0.008	38.858	0.128	0.128	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.003	0.006	34.059	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.945	-0.969	36.836	-7.579	-7.579	0.000	0.000	0.000	0.000
98	A	106	SER	0	-0.103	-0.067	39.026	0.064	0.064	0.000	0.000	0.000	0.000
99	A	107	TYR	0	0.021	-0.020	35.112	0.125	0.125	0.000	0.000	0.000	0.000
100	A	108	GLN	0	0.013	0.015	36.388	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	109	PRO	0	-0.007	-0.009	37.252	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.087	0.045	34.387	-0.137	-0.137	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.014	0.018	31.698	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.004	-0.005	33.680	-0.179	-0.179	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.957	-0.972	35.650	-7.909	-7.909	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.008	-0.016	31.320	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.037	-0.020	30.010	-0.236	-0.236	0.000	0.000	0.000	0.000
108	A	116	HIS	0	0.018	0.009	32.002	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	117	HIS	0	0.040	0.031	33.288	0.105	0.105	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.035	-0.022	28.299	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.003	0.002	28.422	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.817	-0.895	31.363	-8.409	-8.409	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.069	-0.023	31.346	0.065	0.065	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.030	-0.025	27.071	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.033	0.015	30.318	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.011	0.001	32.648	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.858	0.924	28.765	10.225	10.225	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.832	0.929	29.248	9.098	9.098	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.951	0.967	24.253	11.359	11.359	0.000	0.000	0.000	0.000
120	A	128	MET	0	-0.023	0.020	23.506	0.480	0.480	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.738	-0.833	18.198	-16.297	-16.297	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.010	0.006	19.729	0.387	0.387	0.000	0.000	0.000	0.000
123	A	131	ILE	0	-0.002	-0.009	15.698	0.505	0.505	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.081	-0.079	19.915	0.759	0.759	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.831	-0.911	21.776	-11.601	-11.601	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.043	-0.029	23.787	0.492	0.492	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.015	0.004	21.483	0.272	0.272	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.022	-0.010	20.464	0.243	0.243	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.011	-0.004	23.287	0.321	0.321	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.028	0.023	26.802	0.344	0.344	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.039	0.024	24.859	0.346	0.346	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.068	-0.032	25.996	0.312	0.312	0.000	0.000	0.000	0.000
133	A	141	PHE	0	0.009	-0.013	27.670	0.304	0.304	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.008	-0.002	30.128	0.392	0.392	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.023	-0.017	27.617	0.341	0.341	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.004	0.005	30.796	0.248	0.248	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.015	-0.001	32.478	0.398	0.398	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.027	0.004	32.734	0.253	0.253	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.030	-0.031	30.935	0.271	0.271	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.005	-0.013	35.312	0.233	0.233	0.000	0.000	0.000	0.000
141	A	149	VAL	0	-0.069	-0.032	32.960	0.180	0.180	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.004	0.012	35.953	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.875	-0.962	34.950	-8.776	-8.776	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.910	-0.967	34.185	-8.269	-8.269	0.000	0.000	0.000	0.000
145	A	153	ASP	-1	-0.840	-0.897	33.904	-8.700	-8.700	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.819	0.919	30.302	8.756	8.756	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.855	-0.933	26.587	-11.675	-11.675	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.003	-0.001	27.253	-0.400	-0.400	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.026	-0.007	27.632	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.920	0.974	21.743	12.900	12.900	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.946	-0.962	23.142	-12.273	-12.273	0.000	0.000	0.000	0.000
152	A	160	TRP	0	-0.009	-0.046	23.102	-0.429	-0.429	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.020	-0.003	22.848	-0.351	-0.351	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.042	0.017	18.813	-0.564	-0.564	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.065	-0.049	18.226	-0.803	-0.803	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.016	-0.029	19.609	-0.511	-0.511	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.007	0.029	16.717	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.026	0.018	14.813	-1.071	-1.071	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.120	-0.071	16.600	-0.204	-0.204	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.002	-0.005	18.253	0.438	0.438	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.703	-0.808	12.246	-23.827	-23.827	0.000	0.000	0.000	0.000
162	A	170	PHE	0	-0.010	-0.028	12.481	0.299	0.299	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.072	-0.053	8.830	0.080	0.080	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.781	0.913	11.707	16.048	16.048	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.039	0.000	14.752	0.426	0.426	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.970	0.963	16.477	15.938	15.938	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.963	0.991	18.411	16.018	16.018	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.116	0.070	16.874	0.603	0.603	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.012	0.013	19.030	0.574	0.574	0.000	0.000	0.000	0.000
170	A	178	THR	0	-0.067	-0.051	21.824	0.794	0.794	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.879	-0.909	20.406	-14.435	-14.435	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.101	0.047	22.409	0.437	0.437	0.000	0.000	0.000	0.000
173	A	181	ASN	0	-0.079	-0.056	23.641	0.382	0.382	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.003	0.000	26.634	0.454	0.454	0.000	0.000	0.000	0.000
175	A	183	MET	0	0.026	0.018	24.338	0.560	0.560	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.013	0.005	27.208	0.282	0.282	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.026	-0.014	28.804	0.365	0.365	0.000	0.000	0.000	0.000
178	A	186	GLN	0	0.011	0.016	29.417	0.293	0.293	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.059	0.038	29.263	0.312	0.312	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.027	-0.009	31.383	0.415	0.415	0.000	0.000	0.000	0.000
181	A	189	ALA	0	-0.028	-0.013	33.887	0.311	0.311	0.000	0.000	0.000	0.000
182	A	190	TYR	0	-0.005	-0.028	33.954	0.227	0.227	0.000	0.000	0.000	0.000
183	A	191	PHE	0	0.046	0.005	31.025	0.267	0.267	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.844	0.914	36.339	8.465	8.465	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.925	-0.956	39.253	-7.555	-7.555	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.037	-0.009	36.965	0.260	0.260	0.000	0.000	0.000	0.000
187	A	195	ILE	0	0.019	0.004	38.341	0.201	0.201	0.000	0.000	0.000	0.000
188	A	196	GLN	0	-0.063	-0.040	41.788	0.405	0.405	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.933	0.964	41.156	7.701	7.701	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.840	0.914	40.839	7.681	7.681	0.000	0.000	0.000	0.000
191	A	199	LYS	1	0.804	0.875	45.037	6.932	6.932	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.885	0.956	47.342	6.311	6.311	0.000	0.000	0.000	0.000
193	A	201	HIS	0	0.006	-0.002	48.183	0.146	0.146	0.000	0.000	0.000	0.000
194	A	202	PRO	0	0.010	0.017	46.301	-0.154	-0.154	0.000	0.000	0.000	0.000
195	A	203	GLN	0	-0.035	-0.030	43.753	0.121	0.121	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.043	-0.026	43.282	0.167	0.167	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.695	-0.795	39.252	-7.718	-7.718	0.000	0.000	0.000	0.000
198	A	206	MET	0	0.031	0.018	34.166	0.108	0.108	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.029	0.019	36.509	0.093	0.093	0.000	0.000	0.000	0.000
200	A	208	SER	0	-0.023	-0.037	39.862	0.222	0.222	0.000	0.000	0.000	0.000
201	A	209	MET	0	-0.107	-0.032	38.824	0.223	0.223	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.009	-0.007	37.063	0.124	0.124	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.057	-0.020	41.626	0.112	0.112	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.931	0.969	44.832	6.723	6.723	0.000	0.000	0.000	0.000
205	A	213	GLY	0	0.045	0.027	45.208	0.141	0.141	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.806	0.909	43.122	7.130	7.130	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.862	-0.936	46.126	-6.069	-6.069	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.823	0.912	48.488	6.175	6.175	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.778	-0.879	43.506	-7.353	-7.353	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.773	0.857	45.037	6.559	6.559	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.045	0.046	38.126	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	220	THR	0	0.004	-0.026	40.187	0.144	0.144	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.782	-0.881	40.355	-7.154	-7.154	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.783	-0.861	36.939	-8.388	-8.388	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.711	-0.812	35.855	-8.208	-8.208	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.010	0.014	35.622	-0.194	-0.194	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.058	0.031	35.013	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	226	SER	0	0.005	-0.008	31.521	-0.245	-0.245	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.024	-0.028	30.755	-0.385	-0.385	0.000	0.000	0.000	0.000
220	A	228	CYS	0	-0.057	-0.032	31.465	-0.123	-0.123	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.018	0.012	27.314	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.022	-0.013	25.958	-0.387	-0.387	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.012	-0.015	26.543	-0.361	-0.361	0.000	0.000	0.000	0.000
224	A	232	ALA	0	0.048	0.032	27.692	-0.176	-0.176	0.000	0.000	0.000	0.000
225	A	233	ILE	0	0.000	0.010	21.694	-0.310	-0.310	0.000	0.000	0.000	0.000
226	A	234	ALA	0	-0.029	-0.012	22.850	-0.464	-0.464	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.021	0.021	23.742	-0.267	-0.267	0.000	0.000	0.000	0.000
228	A	236	HIS	0	0.015	-0.007	22.914	0.019	0.019	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.806	-0.888	17.685	-16.862	-16.862	0.000	0.000	0.000	0.000
230	A	238	THR	0	-0.050	-0.048	19.350	-0.441	-0.441	0.000	0.000	0.000	0.000
231	A	239	THR	0	0.001	0.006	20.452	-0.353	-0.353	0.000	0.000	0.000	0.000
232	A	240	VAL	0	0.033	0.034	19.182	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	241	ASN	0	-0.003	0.000	16.153	-0.595	-0.595	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.000	0.008	17.796	-0.394	-0.394	0.000	0.000	0.000	0.000
235	A	243	ILE	0	0.022	0.028	20.413	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	244	SER	0	-0.013	-0.014	16.936	-0.255	-0.255	0.000	0.000	0.000	0.000
237	A	245	ASN	0	-0.017	-0.029	14.774	-0.738	-0.738	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.004	-0.025	17.325	0.136	0.136	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.005	0.005	20.448	0.282	0.282	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.017	0.015	13.216	0.245	0.245	0.000	0.000	0.000	0.000
241	A	249	CYS	0	-0.044	-0.017	17.836	-0.266	-0.266	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.013	0.002	19.390	0.363	0.363	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.008	-0.010	19.991	0.370	0.370	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.056	-0.021	15.316	-0.513	-0.513	0.000	0.000	0.000	0.000
245	A	253	HIS	0	-0.053	-0.025	19.558	0.168	0.168	0.000	0.000	0.000	0.000
246	A	254	PRO	0	0.054	0.024	23.493	0.484	0.484	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.895	-0.951	26.273	-9.991	-9.991	0.000	0.000	0.000	0.000
248	A	256	GLN	0	-0.086	-0.074	25.802	0.563	0.563	0.000	0.000	0.000	0.000
249	A	257	LEU	0	0.025	0.022	25.106	0.275	0.275	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.032	-0.008	27.793	0.248	0.248	0.000	0.000	0.000	0.000
251	A	259	LYS	1	0.995	0.993	31.163	10.203	10.203	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.027	-0.008	28.068	0.233	0.233	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.863	0.923	29.612	9.872	9.872	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.961	-0.969	33.083	-8.414	-8.414	0.000	0.000	0.000	0.000
255	A	263	ASN	0	-0.075	-0.058	35.347	0.203	0.203	0.000	0.000	0.000	0.000
256	A	264	PRO	0	0.077	0.037	33.992	-0.195	-0.195	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.854	-0.910	34.413	-8.255	-8.255	0.000	0.000	0.000	0.000
258	A	266	LEU	0	-0.059	-0.027	32.591	-0.105	-0.105	0.000	0.000	0.000	0.000
259	A	267	ILE	0	-0.022	-0.005	28.428	-0.370	-0.370	0.000	0.000	0.000	0.000
260	A	268	GLY	0	0.004	0.007	29.777	-0.328	-0.328	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.020	-0.028	29.810	-0.271	-0.271	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.024	0.012	27.420	-0.375	-0.375	0.000	0.000	0.000	0.000
263	A	271	VAL	0	0.033	0.023	25.518	-0.633	-0.633	0.000	0.000	0.000	0.000
264	A	272	GLU	-1	-0.780	-0.842	24.912	-11.540	-11.540	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.667	-0.779	23.631	-13.330	-13.330	0.000	0.000	0.000	0.000
266	A	274	CYS	0	-0.077	-0.028	21.403	-0.744	-0.744	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.026	-0.007	20.217	-0.881	-0.881	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.697	0.841	20.713	13.181	13.181	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.052	-0.031	17.649	-0.926	-0.926	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.765	-0.852	13.731	-23.119	-23.119	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.012	0.005	16.504	0.072	0.072	0.000	0.000	0.000	0.000
272	A	280	PRO	0	0.038	0.026	15.781	-1.100	-1.100	0.000	0.000	0.000	0.000
273	A	281	THR	0	-0.010	-0.002	15.690	-0.983	-0.983	0.000	0.000	0.000	0.000
274	A	282	GLN	0	0.002	0.005	12.210	-0.279	-0.279	0.000	0.000	0.000	0.000
275	A	283	MET	0	-0.041	-0.012	14.130	0.606	0.606	0.000	0.000	0.000	0.000
276	A	284	THR	0	0.015	0.020	17.220	0.718	0.718	0.000	0.000	0.000	0.000
277	A	285	ALA	0	0.008	0.002	20.478	-0.298	-0.298	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.863	0.932	22.113	12.479	12.479	0.000	0.000	0.000	0.000
279	A	287	VAL	0	-0.037	-0.008	24.810	-0.427	-0.427	0.000	0.000	0.000	0.000
280	A	288	ALA	0	0.046	0.043	27.504	0.299	0.299	0.000	0.000	0.000	0.000
281	A	289	SER	0	-0.077	-0.069	30.177	0.183	0.183	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.871	-0.942	33.450	-8.127	-8.127	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.851	-0.923	33.439	-9.384	-9.384	0.000	0.000	0.000	0.000
284	A	292	ILE	0	-0.064	-0.033	31.727	0.250	0.250	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.834	-0.886	32.060	-9.301	-9.301	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.053	-0.041	28.014	0.128	0.128	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.056	-0.042	28.329	-0.146	-0.146	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.020	0.011	29.712	-0.245	-0.245	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.039	-0.010	26.991	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	298	THR	0	-0.001	-0.019	30.373	0.070	0.070	0.000	0.000	0.000	0.000
291	A	299	ILE	0	-0.079	-0.029	26.052	-0.351	-0.351	0.000	0.000	0.000	0.000
292	A	300	ARG	1	0.903	0.944	29.392	10.373	10.373	0.000	0.000	0.000	0.000
293	A	301	GLN	0	0.016	0.013	30.184	-0.228	-0.228	0.000	0.000	0.000	0.000
294	A	302	GLY	0	-0.041	-0.021	29.932	0.020	0.020	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.865	-0.933	26.188	-11.657	-11.657	0.000	0.000	0.000	0.000
296	A	304	GLN	0	0.009	0.009	22.390	-0.149	-0.149	0.000	0.000	0.000	0.000
297	A	305	VAL	0	0.016	0.010	22.645	-0.268	-0.268	0.000	0.000	0.000	0.000
298	A	306	TYR	0	-0.021	-0.020	17.798	0.099	0.099	0.000	0.000	0.000	0.000
299	A	307	LEU	0	0.006	0.009	19.527	-0.242	-0.242	0.000	0.000	0.000	0.000
300	A	308	LEU	0	0.020	0.007	14.350	-0.343	-0.343	0.000	0.000	0.000	0.000
301	A	309	LEU	0	-0.007	-0.001	17.767	0.255	0.255	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.043	0.027	15.936	0.447	0.447	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.006	0.005	16.490	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	312	ALA	0	0.016	0.023	17.902	0.552	0.552	0.000	0.000	0.000	0.000
305	A	313	ASN	0	0.011	-0.007	19.697	1.275	1.275	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.804	0.895	16.037	18.639	18.639	0.000	0.000	0.000	0.000
307	A	315	ASP	-1	-0.771	-0.865	20.528	-12.782	-12.782	0.000	0.000	0.000	0.000
308	A	316	PRO	0	-0.001	-0.005	22.977	0.451	0.451	0.000	0.000	0.000	0.000
309	A	317	SER	0	-0.101	-0.070	25.775	0.597	0.597	0.000	0.000	0.000	0.000
310	A	318	ILE	0	-0.018	0.002	27.197	0.467	0.467	0.000	0.000	0.000	0.000
311	A	319	PHE	0	-0.039	-0.029	24.541	0.301	0.301	0.000	0.000	0.000	0.000
312	A	320	THR	0	0.006	-0.012	26.016	-0.505	-0.505	0.000	0.000	0.000	0.000
313	A	321	ASN	0	-0.002	0.012	26.016	-0.286	-0.286	0.000	0.000	0.000	0.000
314	A	322	PRO	0	0.036	0.044	21.509	0.031	0.031	0.000	0.000	0.000	0.000
315	A	323	ASP	-1	-0.802	-0.902	18.538	-17.253	-17.253	0.000	0.000	0.000	0.000
316	A	324	VAL	0	-0.022	0.010	20.439	-0.391	-0.391	0.000	0.000	0.000	0.000
317	A	325	PHE	0	0.030	0.018	21.156	0.156	0.156	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.858	-0.946	23.092	-10.408	-10.408	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.005	-0.002	26.426	0.092	0.092	0.000	0.000	0.000	0.000
320	A	328	THR	0	-0.064	-0.023	28.375	0.381	0.381	0.000	0.000	0.000	0.000
321	A	329	ARG	1	0.782	0.892	24.895	12.592	12.592	0.000	0.000	0.000	0.000
322	A	330	SER	0	0.002	0.019	30.869	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	331	PRO	0	-0.012	-0.015	33.101	0.187	0.187	0.000	0.000	0.000	0.000
324	A	332	ASN	0	0.034	-0.008	26.085	-0.302	-0.302	0.000	0.000	0.000	0.000
325	A	333	PRO	0	-0.008	0.013	28.520	-0.156	-0.156	0.000	0.000	0.000	0.000
326	A	334	HIS	0	0.029	0.007	23.478	-0.555	-0.555	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.003	-0.006	23.312	0.351	0.351	0.000	0.000	0.000	0.000
328	A	336	SER	0	-0.012	-0.027	21.194	-0.283	-0.283	0.000	0.000	0.000	0.000
329	A	337	PHE	0	0.001	-0.001	22.230	-0.200	-0.200	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.011	0.009	24.152	0.349	0.349	0.000	0.000	0.000	0.000
331	A	339	HIS	0	0.011	-0.003	25.349	0.219	0.219	0.000	0.000	0.000	0.000
332	A	340	GLY	0	0.041	0.034	28.783	-0.051	-0.051	0.000	0.000	0.000	0.000
333	A	341	HIS	0	0.026	-0.007	31.942	0.043	0.043	0.000	0.000	0.000	0.000
334	A	342	HIS	0	-0.007	-0.004	28.225	0.119	0.119	0.000	0.000	0.000	0.000
335	A	343	VAL	0	-0.011	0.034	28.188	-0.326	-0.326	0.000	0.000	0.000	0.000
336	A	344	CYS	0	0.010	0.003	25.671	0.452	0.452	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.012	-0.005	28.096	0.240	0.240	0.000	0.000	0.000	0.000
338	A	346	GLY	0	0.061	0.026	29.158	0.267	0.267	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.016	-0.010	27.795	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.014	-0.017	28.843	-0.179	-0.179	0.000	0.000	0.000	0.000
341	A	349	LEU	0	0.002	0.015	29.877	0.152	0.152	0.000	0.000	0.000	0.000
342	A	350	ALA	0	0.047	0.022	25.276	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	351	ARG	1	0.818	0.869	27.033	10.336	10.336	0.000	0.000	0.000	0.000
344	A	352	LEU	0	-0.021	0.007	28.825	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	353	GLU	-1	-0.821	-0.947	27.987	-10.807	-10.807	0.000	0.000	0.000	0.000
346	A	354	ALA	0	0.013	0.008	25.406	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	355	GLN	0	-0.008	-0.018	27.050	-0.108	-0.108	0.000	0.000	0.000	0.000
348	A	356	ILE	0	0.007	0.006	30.098	0.140	0.140	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.016	0.017	27.133	0.129	0.129	0.000	0.000	0.000	0.000
350	A	358	ILE	0	0.005	-0.004	24.545	-0.049	-0.049	0.000	0.000	0.000	0.000
351	A	359	ASN	0	0.005	-0.011	27.738	-0.141	-0.141	0.000	0.000	0.000	0.000
352	A	360	THR	0	-0.027	-0.022	31.339	0.286	0.286	0.000	0.000	0.000	0.000
353	A	361	LEU	0	0.011	0.009	24.737	0.124	0.124	0.000	0.000	0.000	0.000
354	A	362	LEU	0	-0.035	-0.030	26.514	0.051	0.051	0.000	0.000	0.000	0.000
355	A	363	GLN	0	-0.058	-0.017	30.044	0.130	0.130	0.000	0.000	0.000	0.000
356	A	364	ARG	1	0.752	0.826	32.277	9.074	9.074	0.000	0.000	0.000	0.000
357	A	365	MET	0	0.000	0.037	28.404	0.122	0.122	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.014	0.007	29.970	-0.274	-0.274	0.000	0.000	0.000	0.000
359	A	367	SER	0	-0.020	-0.011	30.275	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	368	LEU	0	-0.012	0.006	24.302	-0.236	-0.236	0.000	0.000	0.000	0.000
361	A	369	ASN	0	-0.049	-0.032	23.866	-0.292	-0.292	0.000	0.000	0.000	0.000
362	A	370	LEU	0	0.041	0.024	16.421	-0.084	-0.084	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.020	-0.010	17.438	0.641	0.641	0.000	0.000	0.000	0.000
364	A	372	ASP	-1	-0.881	-0.943	13.198	-20.051	-20.051	0.000	0.000	0.000	0.000
365	A	373	PHE	0	0.014	-0.003	13.399	0.117	0.117	0.000	0.000	0.000	0.000
366	A	374	GLU	-1	-0.852	-0.891	6.476	-39.696	-39.696	0.000	0.000	0.000	0.000
367	A	375	TRP	0	-0.043	-0.029	9.457	-0.777	-0.777	0.000	0.000	0.000	0.000
368	A	376	ARG	1	0.773	0.879	6.973	22.297	22.297	0.000	0.000	0.000	0.000
369	A	377	TYR	0	0.026	0.008	6.559	2.979	2.979	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.831	0.911	7.071	16.774	16.774	0.000	0.000	0.000	0.000
371	A	379	PRO	0	-0.046	-0.020	6.565	-2.105	-2.105	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.044	-0.015	7.526	2.344	2.344	0.000	0.000	0.000	0.000
373	A	381	PHE	0	-0.012	-0.045	5.487	-2.877	-2.877	0.000	0.000	0.000	0.000
374	A	382	GLY	0	-0.037	-0.010	10.328	0.812	0.812	0.000	0.000	0.000	0.000
375	A	383	PHE	0	-0.016	-0.018	12.571	1.611	1.611	0.000	0.000	0.000	0.000
376	A	384	ARG	1	0.811	0.904	8.095	26.716	26.716	0.000	0.000	0.000	0.000
377	A	385	ALA	0	0.033	0.016	11.119	1.748	1.748	0.000	0.000	0.000	0.000
378	A	386	LEU	0	0.046	0.029	10.856	-2.388	-2.388	0.000	0.000	0.000	0.000
379	A	387	GLU	-1	-0.878	-0.952	9.143	-24.577	-24.577	0.000	0.000	0.000	0.000
380	A	388	GLU	-1	-0.879	-0.936	12.240	-18.646	-18.646	0.000	0.000	0.000	0.000
381	A	389	LEU	0	-0.036	-0.023	13.744	-1.141	-1.141	0.000	0.000	0.000	0.000
382	A	390	PRO	0	-0.008	-0.006	15.463	1.013	1.013	0.000	0.000	0.000	0.000
383	A	391	VAL	0	-0.016	0.000	18.587	-0.304	-0.304	0.000	0.000	0.000	0.000
384	A	392	THR	0	-0.049	-0.034	21.493	0.498	0.498	0.000	0.000	0.000	0.000
385	A	393	PHE	0	0.006	-0.011	24.714	-0.126	-0.126	0.000	0.000	0.000	0.000
386	A	394	GLU	-2	-1.749	-1.846	28.205	-18.466	-18.466	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)