FMO DATABASE

FMODB ID: 4GKKN

Calculation Name: 7SWH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | 1,2-ethanediol

Ligand 3-letter code: LLP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7SWH

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7142277.801192
FMO2-HF: Nuclear repulsion	6982223.682075
FMO2-HF: Total energy	-160054.119117
FMO2-MP2: Total energy	-160522.962002

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-25.384	-21.037	0.887	-2.081	-3.151	-0.001

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.925

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	7	HIS	1	0.819	0.919	3.296	47.498	50.037	-0.007	-1.273	-1.259	-0.002
4	A	8	LYS	1	0.879	0.935	4.165	37.546	37.814	-0.001	-0.048	-0.218	0.000
5	A	9	LYS	1	1.048	1.025	5.120	27.594	27.640	-0.001	-0.003	-0.041	0.000
24	A	28	ASP	-1	-0.869	-0.949	3.997	-53.195	-52.826	-0.001	-0.111	-0.256	-0.001
71	A	75	LEU	0	-0.103	-0.050	2.721	-3.252	-2.127	0.897	-0.646	-1.377	0.002
6	A	10	ASP	-1	-0.826	-0.914	8.146	-23.074	-23.074	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.042	-0.023	9.082	-3.727	-3.727	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.927	-0.954	11.446	-16.742	-16.742	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.018	0.020	12.729	1.482	1.482	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.844	0.933	14.232	19.810	19.810	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.042	0.012	12.757	-1.448	-1.448	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.057	-0.025	9.377	1.547	1.547	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.032	0.020	13.429	0.411	0.411	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.035	0.016	15.354	-1.101	-1.101	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.782	-0.918	16.370	-15.840	-15.840	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.017	-0.012	13.019	0.069	0.069	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.032	-0.028	9.022	-1.277	-1.277	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.008	0.011	12.605	-1.354	-1.354	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.003	0.022	14.598	0.349	0.349	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.068	-0.024	9.193	-1.189	-1.189	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.005	0.001	7.642	-4.028	-4.028	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.024	-0.006	7.489	3.289	3.289	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.016	-0.003	8.379	1.259	1.259	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.015	0.011	6.697	2.251	2.251	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.017	-0.002	6.926	3.171	3.171	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.044	-0.004	4.980	1.192	1.192	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.049	-0.039	8.851	1.853	1.853	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.933	-0.960	12.210	-15.481	-15.481	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.001	0.010	12.121	0.862	0.862	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.022	-0.006	13.121	0.552	0.552	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.002	-0.022	12.866	-1.376	-1.376	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.791	0.870	13.940	17.834	17.834	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.001	0.011	12.917	0.181	0.181	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.033	0.032	13.951	1.160	1.160	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.008	0.005	17.071	-0.448	-0.448	0.000	0.000	0.000	0.000
37	A	41	PHE	0	0.043	0.016	14.682	0.608	0.608	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.014	-0.008	20.085	0.184	0.184	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.012	-0.015	22.077	0.751	0.751	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.010	0.000	22.575	-0.550	-0.550	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.035	-0.008	23.751	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	46	PHE	0	0.011	-0.003	17.553	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.006	0.001	21.802	0.351	0.351	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.015	0.017	21.128	-0.508	-0.508	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.935	0.974	19.730	14.196	14.196	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.036	-0.048	22.641	0.230	0.230	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.038	0.015	25.821	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.854	-0.911	25.779	-10.788	-10.788	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.850	-0.924	20.922	-14.305	-14.305	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.002	-0.001	23.094	-0.344	-0.344	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.027	-0.019	25.475	0.018	0.018	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.781	-0.885	20.906	-14.261	-14.261	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.001	0.000	20.380	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.035	-0.006	22.782	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.830	-0.889	25.358	-10.864	-10.864	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.045	-0.011	19.597	0.067	0.067	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.041	-0.011	22.765	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.079	-0.059	23.948	0.371	0.371	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.011	-0.004	24.963	0.361	0.361	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.817	0.913	26.004	10.765	10.765	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.837	0.914	22.940	12.717	12.717	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.001	0.008	20.856	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.084	0.021	16.611	-0.267	-0.267	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.016	-0.012	15.351	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	69	GLN	0	-0.036	-0.023	16.486	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.027	0.017	17.573	0.528	0.528	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.870	-0.925	10.336	-26.127	-26.127	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.024	-0.016	11.338	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.040	0.031	9.144	1.232	1.232	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.051	0.001	9.427	-1.306	-1.306	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.031	-0.013	6.475	1.180	1.180	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.014	-0.008	9.596	2.064	2.064	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.051	-0.035	11.652	1.017	1.017	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.822	0.898	13.112	17.870	17.870	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.039	-0.017	16.130	1.119	1.119	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.055	-0.037	15.297	1.659	1.659	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.022	0.027	17.061	-0.604	-0.604	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.052	0.028	13.853	-0.433	-0.433	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.028	-0.032	14.637	-0.332	-0.332	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.008	0.003	17.226	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.809	-0.887	12.161	-24.227	-24.227	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.015	0.012	11.596	-0.659	-0.659	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.000	-0.001	13.832	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.736	-0.842	15.871	-16.412	-16.412	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.810	-0.889	10.305	-28.381	-28.381	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.817	0.894	11.354	24.047	24.047	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.015	0.006	14.564	0.575	0.575	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.019	0.007	14.730	0.585	0.585	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.062	-0.030	11.116	0.256	0.256	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.032	-0.025	14.459	0.628	0.628	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.744	-0.811	17.794	-14.192	-14.192	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.010	0.011	16.795	0.633	0.633	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.060	-0.033	17.797	0.465	0.465	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.917	-0.954	15.698	-17.114	-17.114	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.064	-0.036	15.104	-1.324	-1.324	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.028	0.013	16.937	0.869	0.869	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.052	-0.028	18.480	-0.521	-0.521	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.001	0.007	20.169	0.565	0.565	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.001	-0.019	22.575	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.052	0.019	26.165	0.072	0.072	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.060	0.025	28.967	0.255	0.255	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.067	0.041	29.774	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	108	MET	0	0.008	0.023	30.746	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.013	0.000	30.292	0.024	0.024	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.026	0.003	27.676	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.026	0.006	29.128	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.016	-0.023	32.131	0.206	0.206	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.001	0.004	28.767	0.137	0.137	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.005	0.001	28.233	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	115	PHE	0	-0.022	-0.019	30.997	0.124	0.124	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.015	-0.001	33.437	0.169	0.169	0.000	0.000	0.000	0.000
113	A	117	ALA	0	-0.086	-0.017	30.124	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.004	-0.032	28.216	0.028	0.028	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.018	0.012	34.192	0.173	0.173	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.932	0.971	36.375	8.277	8.277	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.032	0.013	40.867	0.051	0.051	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.008	0.011	44.656	0.026	0.026	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.777	-0.858	39.483	-7.998	-7.998	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.016	0.001	42.196	0.158	0.158	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.029	-0.017	38.629	-0.249	-0.249	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.035	0.017	39.465	0.206	0.206	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.055	-0.041	38.779	-0.245	-0.245	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.056	0.028	38.281	0.092	0.092	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.010	0.004	40.222	0.046	0.046	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.014	-0.004	41.881	0.038	0.038	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.001	0.004	37.706	-0.233	-0.233	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.030	-0.034	37.216	0.218	0.218	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.066	0.033	39.264	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.019	0.001	39.290	0.121	0.121	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.015	-0.013	36.196	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.823	-0.905	38.614	-7.329	-7.329	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.019	-0.019	42.164	0.179	0.179	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.037	-0.024	36.779	0.097	0.097	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.005	0.009	38.695	0.053	0.053	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.023	0.008	42.139	0.125	0.125	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.799	0.897	45.110	6.866	6.866	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.014	0.003	42.199	0.061	0.061	0.000	0.000	0.000	0.000
139	A	143	PHE	0	0.023	-0.011	37.387	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.926	0.991	42.795	6.757	6.757	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.852	-0.906	46.325	-6.522	-6.522	0.000	0.000	0.000	0.000
142	A	146	TRP	0	-0.062	-0.025	42.829	0.102	0.102	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.009	-0.009	44.868	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.039	-0.012	41.192	0.029	0.029	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.032	-0.015	44.379	0.146	0.146	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.016	-0.019	43.465	-0.205	-0.205	0.000	0.000	0.000	0.000
147	A	151	HIS	0	-0.011	0.005	43.635	0.198	0.198	0.000	0.000	0.000	0.000
148	A	152	SER	0	0.018	0.009	43.426	-0.178	-0.178	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.033	-0.017	39.261	0.068	0.068	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.897	-0.945	43.674	-6.647	-6.647	0.000	0.000	0.000	0.000
151	A	155	ASN	0	0.010	-0.012	44.595	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.029	0.013	40.538	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.001	0.002	39.777	-0.220	-0.220	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.043	-0.014	41.902	0.112	0.112	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.003	-0.006	40.418	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.090	0.040	42.213	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	161	ALA	0	0.022	0.017	44.835	0.086	0.086	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.016	-0.004	38.485	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.051	0.025	42.282	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.033	-0.019	43.678	0.069	0.069	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.022	0.019	43.439	0.082	0.082	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.017	-0.015	39.075	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.770	-0.861	43.271	-6.975	-6.975	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.007	0.003	46.605	0.114	0.114	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.025	0.010	43.814	0.070	0.070	0.000	0.000	0.000	0.000
166	A	170	ALA	0	-0.028	-0.030	44.690	0.034	0.034	0.000	0.000	0.000	0.000
167	A	171	GLN	0	-0.096	-0.035	46.154	0.189	0.189	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.044	-0.025	48.349	0.081	0.081	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.006	0.008	46.189	0.035	0.035	0.000	0.000	0.000	0.000
170	A	174	PRO	0	-0.074	-0.022	41.237	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.038	0.013	39.625	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.792	0.869	35.698	8.153	8.153	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.022	-0.015	33.320	-0.318	-0.318	0.000	0.000	0.000	0.000
174	A	178	CYS	0	0.010	0.002	34.859	0.360	0.360	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.007	0.008	32.696	-0.272	-0.272	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.014	-0.011	33.191	0.296	0.296	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.808	-0.892	33.585	-8.965	-8.965	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.016	0.013	32.568	0.388	0.388	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.010	0.007	32.610	-0.364	-0.364	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.009	0.023	35.658	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.002	0.020	37.552	0.308	0.308	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.016	-0.026	39.325	0.092	0.092	0.000	0.000	0.000	0.000
183	A	187	THR	0	0.015	-0.011	41.673	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.027	-0.023	37.494	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.034	0.031	39.468	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.008	0.001	35.500	-0.237	-0.237	0.000	0.000	0.000	0.000
187	A	191	ILE	0	0.008	0.006	35.622	0.243	0.243	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.757	-0.882	35.497	-8.929	-8.929	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.001	-0.002	29.885	0.018	0.018	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.803	-0.873	31.325	-10.111	-10.111	0.000	0.000	0.000	0.000
191	A	195	GLY	0	-0.060	-0.035	33.691	0.105	0.105	0.000	0.000	0.000	0.000
192	A	196	MET	0	0.036	0.015	32.367	0.163	0.163	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.825	0.904	30.114	10.141	10.141	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.950	0.981	33.889	8.592	8.592	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.898	-0.956	36.846	-7.378	-7.378	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.029	-0.014	33.828	0.142	0.142	0.000	0.000	0.000	0.000
197	A	201	ASP	-1	-0.811	-0.898	33.915	-9.297	-9.297	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.030	-0.017	36.657	0.146	0.146	0.000	0.000	0.000	0.000
199	A	203	PHE	0	-0.035	-0.019	39.359	0.190	0.190	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.870	-0.933	34.581	-9.110	-9.110	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.054	-0.028	38.824	0.120	0.120	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.811	0.898	40.992	7.401	7.401	0.000	0.000	0.000	0.000
203	A	207	HIS	1	0.795	0.877	42.063	7.314	7.314	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.004	0.016	40.329	0.041	0.041	0.000	0.000	0.000	0.000
205	A	209	TYR	0	-0.036	-0.017	37.354	-0.151	-0.151	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.857	0.903	31.968	9.734	9.734	0.000	0.000	0.000	0.000
207	A	211	PRO	0	-0.052	-0.008	35.114	-0.130	-0.130	0.000	0.000	0.000	0.000
208	A	212	ILE	0	-0.020	-0.005	29.744	-0.218	-0.218	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.006	-0.026	30.407	0.128	0.128	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.038	-0.032	29.419	-0.424	-0.424	0.000	0.000	0.000	0.000
211	A	215	CYS	0	0.006	0.009	28.822	0.410	0.410	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.839	-0.900	28.961	-10.558	-10.558	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.035	-0.006	25.369	0.561	0.561	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.043	-0.060	28.578	-0.341	-0.341	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.023	-0.013	30.113	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.011	0.014	29.350	0.068	0.068	0.000	0.000	0.000	0.000
217	A	221	GLY	0	-0.001	0.025	25.802	-0.346	-0.346	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.005	-0.022	21.146	0.190	0.190	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.049	-0.025	21.556	-0.370	-0.370	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.010	-0.007	23.946	-0.182	-0.182	0.000	0.000	0.000	0.000
221	A	225	GLN	0	0.038	-0.004	26.245	0.660	0.660	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.876	0.965	20.182	14.038	14.038	0.000	0.000	0.000	0.000
223	A	227	PRO	0	0.051	0.012	24.653	0.128	0.128	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.007	0.003	21.078	0.444	0.444	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.911	-0.967	22.142	-13.323	-13.323	0.000	0.000	0.000	0.000
226	A	230	HIS	1	0.811	0.898	24.327	11.290	11.290	0.000	0.000	0.000	0.000
227	A	231	GLY	0	0.003	0.015	26.213	0.456	0.456	0.000	0.000	0.000	0.000
228	A	232	VAL	0	-0.029	-0.001	27.014	0.358	0.358	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.831	-0.885	25.852	-11.355	-11.355	0.000	0.000	0.000	0.000
230	A	234	MET	0	-0.041	-0.039	24.841	-0.649	-0.649	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.008	0.021	24.047	0.628	0.628	0.000	0.000	0.000	0.000
232	A	236	VAL	0	-0.046	-0.022	25.586	-0.306	-0.306	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.010	-0.023	23.153	0.320	0.320	0.000	0.000	0.000	0.000
234	A	238	SER	0	0.041	-0.003	27.499	0.085	0.085	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.003	0.000	23.100	0.159	0.159	0.000	0.000	0.000	0.000
236	A	240	THR	0	0.016	0.007	27.008	-0.149	-0.149	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.861	0.956	29.826	9.768	9.768	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.087	0.036	27.808	-0.230	-0.230	0.000	0.000	0.000	0.000
239	A	243	VAL	0	-0.004	0.000	22.473	-0.255	-0.255	0.000	0.000	0.000	0.000
240	A	244	GLY	0	0.062	0.018	24.807	-0.406	-0.406	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.016	-0.005	26.659	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	246	HIS	0	-0.061	-0.037	26.524	0.164	0.164	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.084	-0.074	31.200	0.141	0.141	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.880	-0.936	29.929	-10.651	-10.651	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.012	0.008	26.198	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	250	VAL	0	-0.069	-0.045	30.299	0.173	0.173	0.000	0.000	0.000	0.000
247	A	251	GLY	0	0.089	0.033	27.028	-0.318	-0.318	0.000	0.000	0.000	0.000
248	A	252	GLY	0	-0.090	-0.038	26.807	0.368	0.368	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.009	0.002	23.692	-0.548	-0.548	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.010	0.006	23.599	0.501	0.501	0.000	0.000	0.000	0.000
251	A	255	THR	0	-0.056	-0.067	20.362	-0.541	-0.541	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.092	0.040	20.417	0.764	0.764	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.857	0.905	19.906	11.303	11.303	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.970	0.968	14.052	19.560	19.560	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.801	-0.871	20.010	-12.647	-12.647	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.002	0.003	23.272	0.356	0.356	0.000	0.000	0.000	0.000
257	A	261	VAL	0	0.037	0.018	19.688	0.280	0.280	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.031	-0.009	20.996	0.009	0.009	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.882	0.962	22.466	10.425	10.425	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.029	-0.001	25.112	0.369	0.369	0.000	0.000	0.000	0.000
261	A	265	ARG	1	0.820	0.906	17.759	16.669	16.669	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.001	0.009	24.011	0.131	0.131	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.002	0.003	26.501	0.283	0.283	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.843	0.909	20.670	14.290	14.290	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.063	-0.039	25.236	0.043	0.043	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.023	-0.007	27.663	0.238	0.238	0.000	0.000	0.000	0.000
267	A	271	PHE	0	-0.023	-0.018	31.061	0.359	0.359	0.000	0.000	0.000	0.000
268	A	272	GLY	0	-0.019	0.010	30.449	0.121	0.121	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.014	-0.003	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	274	GLN	0	0.030	-0.007	24.768	0.041	0.041	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.023	0.011	23.080	0.416	0.416	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.740	-0.840	24.687	-12.004	-12.004	0.000	0.000	0.000	0.000
273	A	277	PRO	0	0.030	0.005	21.435	-0.375	-0.375	0.000	0.000	0.000	0.000
274	A	278	HIS	0	0.020	0.019	22.020	-0.767	-0.767	0.000	0.000	0.000	0.000
275	A	279	SER	0	0.013	-0.044	24.276	-0.163	-0.163	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.049	-0.034	20.175	-0.301	-0.301	0.000	0.000	0.000	0.000
277	A	281	TRP	0	0.008	0.001	19.332	-0.365	-0.365	0.000	0.000	0.000	0.000
278	A	282	MET	0	-0.041	-0.007	21.021	-0.267	-0.267	0.000	0.000	0.000	0.000
279	A	283	LEU	0	0.024	0.014	21.571	-0.072	-0.072	0.000	0.000	0.000	0.000
280	A	284	ILE	0	-0.012	-0.008	16.029	-0.392	-0.392	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.949	0.976	19.230	12.332	12.332	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.011	-0.005	21.420	0.115	0.115	0.000	0.000	0.000	0.000
283	A	287	MET	0	-0.025	-0.007	17.950	0.166	0.166	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.828	-0.906	16.738	-18.156	-18.156	0.000	0.000	0.000	0.000
285	A	289	THR	0	0.014	0.008	19.669	0.469	0.469	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.007	0.018	20.928	0.538	0.538	0.000	0.000	0.000	0.000
287	A	291	VAL	0	-0.015	-0.011	19.937	0.572	0.572	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.017	-0.005	23.207	0.466	0.466	0.000	0.000	0.000	0.000
289	A	293	ARG	1	0.835	0.900	24.675	12.760	12.760	0.000	0.000	0.000	0.000
290	A	294	MET	0	-0.012	0.007	26.215	0.243	0.243	0.000	0.000	0.000	0.000
291	A	295	LYS	1	0.872	0.932	23.192	13.671	13.671	0.000	0.000	0.000	0.000
292	A	296	GLN	0	0.025	0.023	28.825	0.130	0.130	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.049	0.030	31.401	0.338	0.338	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.024	-0.008	31.678	0.312	0.312	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.889	0.947	29.159	10.588	10.588	0.000	0.000	0.000	0.000
296	A	300	THR	0	0.047	0.025	35.295	0.287	0.287	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.016	-0.001	36.528	0.277	0.277	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.043	-0.046	36.919	0.191	0.191	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.011	0.019	39.054	0.246	0.246	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.008	0.001	41.286	0.242	0.242	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.006	-0.001	41.709	0.218	0.218	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.847	0.911	40.723	7.922	7.922	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.042	0.035	45.118	0.187	0.187	0.000	0.000	0.000	0.000
304	A	308	LEU	0	0.009	-0.003	45.110	0.174	0.174	0.000	0.000	0.000	0.000
305	A	309	ALA	0	-0.024	-0.008	47.336	0.165	0.165	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.080	-0.055	49.158	0.137	0.137	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.027	0.005	51.292	0.211	0.211	0.000	0.000	0.000	0.000
308	A	312	PRO	0	0.006	-0.001	52.857	0.090	0.090	0.000	0.000	0.000	0.000
309	A	313	HIS	1	0.750	0.858	54.729	5.902	5.902	0.000	0.000	0.000	0.000
310	A	314	GLN	0	0.064	0.030	55.712	0.053	0.053	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.903	0.965	52.463	5.995	5.995	0.000	0.000	0.000	0.000
312	A	316	VAL	0	0.041	0.033	50.363	0.055	0.055	0.000	0.000	0.000	0.000
313	A	317	ASP	-1	-0.924	-0.947	49.925	-6.195	-6.195	0.000	0.000	0.000	0.000
314	A	318	VAL	0	-0.003	-0.025	44.159	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.006	0.005	43.782	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	320	HIS	0	0.068	0.035	37.708	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	321	PRO	0	0.030	0.011	36.149	0.152	0.152	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.824	-0.886	36.865	-8.442	-8.442	0.000	0.000	0.000	0.000
319	A	323	LEU	0	-0.046	-0.031	40.216	0.138	0.138	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.008	0.021	41.532	0.223	0.223	0.000	0.000	0.000	0.000
321	A	325	VAL	0	-0.024	-0.015	43.344	-0.146	-0.146	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.812	-0.900	44.878	-6.952	-6.952	0.000	0.000	0.000	0.000
323	A	327	ASP	-1	-0.872	-0.935	43.627	-7.097	-7.097	0.000	0.000	0.000	0.000
324	A	328	ALA	0	-0.042	-0.020	42.497	-0.207	-0.207	0.000	0.000	0.000	0.000
325	A	329	TYR	0	-0.018	-0.038	39.196	-0.284	-0.284	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.029	-0.034	39.036	-0.470	-0.470	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.039	-0.014	38.046	-0.269	-0.269	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.054	-0.019	35.609	-0.246	-0.246	0.000	0.000	0.000	0.000
329	A	333	TYR	0	0.023	-0.014	33.882	-0.328	-0.328	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.934	0.962	33.434	8.709	8.709	0.000	0.000	0.000	0.000
331	A	335	ARG	1	0.788	0.902	32.376	8.682	8.682	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.028	-0.027	29.700	-0.319	-0.319	0.000	0.000	0.000	0.000
333	A	337	CYS	0	-0.048	-0.007	29.119	-0.274	-0.274	0.000	0.000	0.000	0.000
334	A	338	THR	0	-0.015	-0.017	25.965	0.141	0.141	0.000	0.000	0.000	0.000
335	A	339	GLY	0	0.014	-0.004	29.173	-0.140	-0.140	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.000	0.014	31.205	0.039	0.039	0.000	0.000	0.000	0.000
337	A	341	GLY	0	0.035	0.030	31.581	0.110	0.110	0.000	0.000	0.000	0.000
338	A	342	SER	0	-0.025	-0.031	32.585	0.067	0.067	0.000	0.000	0.000	0.000
339	A	343	THR	0	0.013	0.012	34.984	0.257	0.257	0.000	0.000	0.000	0.000
340	A	344	PHE	0	0.012	0.012	37.201	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	345	ALA	0	0.036	0.024	40.402	0.066	0.066	0.000	0.000	0.000	0.000
342	A	346	PHE	0	-0.010	-0.006	44.077	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	347	VAL	0	-0.017	-0.003	47.446	0.011	0.011	0.000	0.000	0.000	0.000
344	A	348	LEU	0	0.016	0.013	51.037	0.050	0.050	0.000	0.000	0.000	0.000
345	A	349	ASN	0	-0.024	-0.032	54.193	0.048	0.048	0.000	0.000	0.000	0.000
346	A	350	GLY	0	0.005	0.009	57.731	0.053	0.053	0.000	0.000	0.000	0.000
347	A	351	GLY	0	-0.021	-0.019	56.457	0.031	0.031	0.000	0.000	0.000	0.000
348	A	352	ARG	1	0.865	0.908	54.170	5.885	5.885	0.000	0.000	0.000	0.000
349	A	353	ALA	0	0.007	0.006	56.077	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	354	GLU	-1	-0.793	-0.882	56.740	-5.524	-5.524	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.021	0.008	52.108	-0.070	-0.070	0.000	0.000	0.000	0.000
352	A	356	PHE	0	-0.038	-0.032	52.624	-0.091	-0.091	0.000	0.000	0.000	0.000
353	A	357	ARG	1	0.772	0.871	54.907	5.382	5.382	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.053	0.022	49.137	-0.062	-0.062	0.000	0.000	0.000	0.000
355	A	359	ILE	0	-0.016	-0.026	48.948	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	360	ASN	0	-0.057	-0.028	50.805	-0.171	-0.171	0.000	0.000	0.000	0.000
357	A	361	ALA	0	-0.012	0.011	53.292	0.067	0.067	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.074	-0.017	47.503	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	363	HIS	0	-0.030	-0.029	49.235	0.005	0.005	0.000	0.000	0.000	0.000
360	A	364	LEU	0	-0.065	-0.022	44.177	-0.112	-0.112	0.000	0.000	0.000	0.000
361	A	365	PHE	0	-0.001	-0.007	42.483	-0.254	-0.254	0.000	0.000	0.000	0.000
362	A	366	LYS	1	0.873	0.938	40.930	7.941	7.941	0.000	0.000	0.000	0.000
363	A	367	SER	0	0.014	0.007	43.802	-0.132	-0.132	0.000	0.000	0.000	0.000
364	A	368	ALA	0	0.007	-0.006	41.818	0.000	0.000	0.000	0.000	0.000	0.000
365	A	369	VAL	0	0.028	0.011	40.766	-0.061	-0.061	0.000	0.000	0.000	0.000
366	A	370	SER	0	-0.020	0.002	35.731	-0.167	-0.167	0.000	0.000	0.000	0.000
367	A	371	LEU	0	-0.019	-0.028	33.455	0.190	0.190	0.000	0.000	0.000	0.000
368	A	372	GLY	0	0.020	-0.008	32.329	-0.228	-0.228	0.000	0.000	0.000	0.000
369	A	373	GLY	0	0.026	0.023	31.524	-0.383	-0.383	0.000	0.000	0.000	0.000
370	A	374	THR	0	-0.018	-0.022	31.410	-0.146	-0.146	0.000	0.000	0.000	0.000
371	A	375	GLU	-1	-0.863	-0.890	33.744	-8.940	-8.940	0.000	0.000	0.000	0.000
372	A	376	SER	0	0.001	-0.034	37.541	-0.110	-0.110	0.000	0.000	0.000	0.000
373	A	377	LEU	0	-0.064	-0.016	37.728	0.196	0.196	0.000	0.000	0.000	0.000
374	A	378	ILE	0	0.011	0.002	41.091	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	379	CYS	0	-0.013	-0.001	43.732	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	380	HIS	0	0.086	0.058	45.807	-0.064	-0.064	0.000	0.000	0.000	0.000
377	A	381	PRO	0	0.000	0.016	44.784	0.048	0.048	0.000	0.000	0.000	0.000
378	A	382	ALA	0	0.026	0.014	46.831	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	383	SER	0	-0.044	-0.044	50.139	0.090	0.090	0.000	0.000	0.000	0.000
380	A	384	THR	0	-0.007	-0.025	46.109	-0.085	-0.085	0.000	0.000	0.000	0.000
381	A	385	THR	0	-0.066	-0.032	41.690	0.006	0.006	0.000	0.000	0.000	0.000
382	A	386	HIS	0	0.024	0.012	41.794	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	387	SER	0	-0.052	-0.018	46.191	0.126	0.126	0.000	0.000	0.000	0.000
384	A	388	GLY	0	-0.004	-0.002	47.995	0.131	0.131	0.000	0.000	0.000	0.000
385	A	389	VAL	0	-0.009	0.002	45.458	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	390	PRO	0	0.021	-0.002	48.599	0.107	0.107	0.000	0.000	0.000	0.000
387	A	391	GLU	-1	-0.914	-0.954	51.641	-5.733	-5.733	0.000	0.000	0.000	0.000
388	A	392	ALA	0	0.026	0.009	53.331	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	393	ALA	0	0.027	0.015	48.985	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	394	ARG	1	0.859	0.916	48.665	6.100	6.100	0.000	0.000	0.000	0.000
391	A	395	LYS	0	-0.025	-0.006	49.509	-0.095	-0.095	0.000	0.000	0.000	0.000
392	A	396	ALA	0	0.003	0.012	50.901	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	397	ALA	0	-0.020	-0.003	45.732	-0.063	-0.063	0.000	0.000	0.000	0.000
394	A	398	GLY	0	0.030	0.011	46.410	-0.160	-0.160	0.000	0.000	0.000	0.000
395	A	399	VAL	0	-0.046	-0.022	45.832	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	400	SER	0	0.037	0.009	48.700	0.104	0.104	0.000	0.000	0.000	0.000
397	A	401	GLU	-1	-0.725	-0.863	51.583	-6.058	-6.058	0.000	0.000	0.000	0.000
398	A	402	GLY	0	0.021	0.027	53.757	0.036	0.036	0.000	0.000	0.000	0.000
399	A	403	LEU	0	-0.064	-0.004	45.730	-0.062	-0.062	0.000	0.000	0.000	0.000
400	A	404	ILE	0	0.012	0.006	46.306	0.003	0.003	0.000	0.000	0.000	0.000
401	A	405	ARG	1	0.815	0.894	39.878	7.909	7.909	0.000	0.000	0.000	0.000
402	A	406	VAL	0	0.035	0.015	41.633	0.069	0.069	0.000	0.000	0.000	0.000
403	A	407	SER	0	-0.051	-0.049	36.257	-0.246	-0.246	0.000	0.000	0.000	0.000
404	A	408	ILE	0	0.013	0.017	37.190	0.096	0.096	0.000	0.000	0.000	0.000
405	A	409	GLY	0	0.055	0.053	34.939	-0.304	-0.304	0.000	0.000	0.000	0.000
406	A	410	LEU	0	-0.068	-0.063	30.932	-0.220	-0.220	0.000	0.000	0.000	0.000
407	A	411	GLU	-1	-0.788	-0.859	35.240	-8.325	-8.325	0.000	0.000	0.000	0.000
408	A	412	HIS	0	0.037	0.028	38.580	-0.120	-0.120	0.000	0.000	0.000	0.000
409	A	413	GLU	-1	-0.891	-0.968	39.812	-7.872	-7.872	0.000	0.000	0.000	0.000
410	A	414	GLU	-1	-0.955	-0.976	41.884	-6.793	-6.793	0.000	0.000	0.000	0.000
411	A	415	ASP	-1	-0.886	-0.947	43.061	-7.267	-7.267	0.000	0.000	0.000	0.000
412	A	416	LEU	0	-0.028	-0.022	40.084	0.162	0.162	0.000	0.000	0.000	0.000
413	A	417	ILE	0	0.005	-0.002	44.691	0.139	0.139	0.000	0.000	0.000	0.000
414	A	418	ALA	0	0.009	0.009	47.183	0.181	0.181	0.000	0.000	0.000	0.000
415	A	419	ASP	-1	-0.742	-0.870	47.348	-6.604	-6.604	0.000	0.000	0.000	0.000
416	A	420	LEU	0	0.005	-0.005	45.429	0.136	0.136	0.000	0.000	0.000	0.000
417	A	421	ASP	-1	-0.810	-0.857	49.740	-5.799	-5.799	0.000	0.000	0.000	0.000
418	A	422	HIS	0	-0.020	-0.006	52.481	0.289	0.289	0.000	0.000	0.000	0.000
419	A	423	ALA	0	0.019	0.007	51.819	0.135	0.135	0.000	0.000	0.000	0.000
420	A	424	PHE	0	0.000	-0.010	51.241	0.117	0.117	0.000	0.000	0.000	0.000
421	A	425	ARG	1	0.763	0.867	55.453	5.850	5.850	0.000	0.000	0.000	0.000
422	A	426	ARG	1	0.800	0.901	57.325	5.665	5.665	0.000	0.000	0.000	0.000
423	A	427	SER	-1	-0.841	-0.900	56.298	-5.386	-5.386	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)