FMO DATABASE

FMODB ID: 2453R

Calculation Name: 1IGW-C-Xray547

Preferred Name:

Target Type:

Ligand Name: pyruvic acid | mercury (ii) ion

Ligand 3-letter code: PYR | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IGW

Chain ID: C

ChEMBL ID:

UniProt ID: P0A9G6

Base Structure: X-ray

Registration Date: 2025-10-03

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	416
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6968321.967349
FMO2-HF: Nuclear repulsion	6807188.148272
FMO2-HF: Total energy	-161133.819078
FMO2-MP2: Total energy	-161602.075867

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-394.678	-394.902	30.803	-16.636	-13.943	-0.186

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.697 / q_NPA : 1.826

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	4	ARG	1	1.028	1.007	3.155	41.953	43.984	0.106	-1.031	-1.105	-0.003
5	A	6	GLN	0	0.091	0.053	2.620	-14.774	-12.460	0.451	-0.939	-1.827	-0.008
6	A	7	GLN	0	0.031	0.021	2.629	0.592	2.075	0.703	-0.586	-1.600	-0.004
7	A	8	ILE	0	0.013	0.015	4.921	5.012	5.071	-0.001	-0.010	-0.048	0.000
9	A	10	GLU	-1	-0.868	-0.918	1.711	-202.289	-208.400	29.544	-14.070	-9.363	-0.171
4	A	5	THR	0	0.059	0.024	5.980	-2.435	-2.435	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.862	-0.936	7.091	-55.478	-55.478	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.023	0.023	6.166	4.638	4.638	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.020	-0.013	8.736	4.019	4.019	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.859	0.932	7.214	66.475	66.475	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.857	-0.916	8.128	-49.202	-49.202	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.024	-0.034	10.146	3.946	3.946	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.046	-0.023	13.273	2.949	2.949	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.006	0.008	11.637	3.538	3.538	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.052	0.005	14.991	0.501	0.501	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.725	0.852	14.780	33.252	33.252	0.000	0.000	0.000	0.000
19	A	20	TRP	0	-0.050	-0.046	12.399	2.246	2.246	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.928	-0.951	17.789	-24.560	-24.560	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.008	-0.008	21.020	0.664	0.664	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.095	-0.036	19.214	0.661	0.661	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.018	-0.008	20.391	-0.703	-0.703	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.801	0.864	14.336	37.580	37.580	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.034	-0.003	19.748	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.057	-0.060	15.626	1.387	1.387	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.002	-0.022	15.982	-1.606	-1.606	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.060	0.013	10.794	-0.609	-0.609	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.967	-0.982	11.311	-43.950	-43.950	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.837	-0.901	12.691	-34.407	-34.407	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.036	0.034	10.488	0.380	0.380	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.011	-0.014	6.756	-1.642	-1.642	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.770	0.881	9.394	32.814	32.814	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.006	-0.002	12.030	2.175	2.175	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.825	0.915	5.726	71.005	71.005	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.005	0.019	9.747	0.844	0.844	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.068	-0.049	6.353	-4.632	-4.632	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.028	-0.023	5.245	-10.810	-10.810	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.005	0.006	6.732	9.486	9.486	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.006	-0.013	8.605	-3.975	-3.975	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.898	-0.937	7.669	-64.531	-64.531	0.000	0.000	0.000	0.000
42	A	43	CYS	0	0.004	0.013	11.320	4.440	4.440	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.000	-0.015	13.808	0.550	0.550	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.015	0.002	14.683	0.594	0.594	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.061	0.051	15.933	1.104	1.104	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.002	-0.008	9.553	3.134	3.134	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.024	-0.017	14.206	1.010	1.010	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.033	0.020	16.726	1.413	1.413	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.023	0.000	16.200	1.440	1.440	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.017	-0.011	14.997	1.022	1.022	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.771	0.868	17.074	26.637	26.637	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.019	0.008	20.575	1.258	1.258	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.058	0.018	19.031	1.088	1.088	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.907	0.971	17.998	29.238	29.238	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.001	0.013	22.319	0.968	0.968	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.021	-0.013	23.939	0.968	0.968	0.000	0.000	0.000	0.000
57	A	58	HIS	1	0.754	0.871	22.675	25.243	25.243	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.031	0.020	25.695	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.861	-0.936	22.802	-24.868	-24.868	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.030	-0.010	27.014	0.329	0.329	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.845	0.904	29.615	18.448	18.448	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.865	0.946	32.933	17.831	17.831	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.012	0.025	32.175	0.374	0.374	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.035	-0.034	31.956	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.018	0.014	26.957	0.113	0.113	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.041	-0.034	31.610	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.003	-0.014	31.364	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.004	-0.008	34.070	0.472	0.472	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.028	0.026	34.662	-0.518	-0.518	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.038	-0.012	33.145	0.549	0.549	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.004	-0.006	34.371	-0.361	-0.361	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.009	-0.007	35.151	-0.143	-0.143	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.060	0.024	32.381	-0.147	-0.147	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.017	0.012	33.199	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.029	0.004	36.310	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.032	0.022	31.057	0.094	0.094	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.011	0.000	32.525	-0.214	-0.214	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.008	-0.015	33.822	0.141	0.141	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.027	-0.021	33.632	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.002	-0.001	31.071	0.038	0.038	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.824	0.923	32.712	17.095	17.095	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.008	0.014	35.804	0.249	0.249	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.021	0.005	33.614	0.182	0.182	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.035	-0.023	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.810	-0.920	29.177	-19.440	-19.440	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.015	-0.002	27.308	-0.929	-0.929	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.001	0.029	28.169	0.838	0.838	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.017	-0.020	28.847	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.004	0.000	28.708	0.501	0.501	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.005	-0.003	31.305	-0.302	-0.302	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.057	0.022	33.968	0.115	0.115	0.000	0.000	0.000	0.000
92	A	93	TRP	0	0.035	0.019	34.693	0.346	0.346	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.029	-0.029	36.411	0.731	0.731	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.005	0.010	33.145	0.176	0.176	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.009	-0.003	36.583	0.185	0.185	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.014	0.000	39.178	0.318	0.318	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.834	-0.936	40.341	-14.555	-14.555	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.044	-0.007	36.264	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.011	-0.026	35.692	-0.682	-0.682	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.027	-0.025	31.272	0.352	0.352	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.031	-0.009	35.942	0.057	0.057	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.057	-0.018	39.112	0.454	0.454	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.012	-0.003	41.229	0.555	0.555	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.023	0.015	42.332	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.042	-0.028	40.784	0.407	0.407	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.015	-0.012	43.167	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.879	-0.954	38.766	-16.488	-16.488	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.052	-0.042	40.479	0.494	0.494	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.003	-0.020	35.907	0.098	0.098	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.043	-0.018	37.511	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.074	-0.040	33.236	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.007	-0.003	33.787	-0.350	-0.350	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.076	0.046	30.155	-0.230	-0.230	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.018	0.005	28.142	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.025	-0.033	29.301	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.042	0.031	28.616	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.036	0.009	25.087	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.047	0.029	26.798	-0.347	-0.347	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.042	-0.021	29.145	0.388	0.388	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.020	-0.007	23.689	0.212	0.212	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.908	-0.945	25.310	-24.237	-24.237	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.918	0.961	26.297	19.320	19.320	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.005	0.015	27.770	0.460	0.460	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.020	0.007	22.476	0.462	0.462	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.026	-0.030	25.644	-0.775	-0.775	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.047	-0.030	27.308	0.622	0.622	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.003	-0.003	25.700	0.481	0.481	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.958	0.981	22.727	26.497	26.497	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.913	0.972	26.465	20.268	20.268	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.012	0.006	30.048	0.397	0.397	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.866	-0.942	25.151	-23.168	-23.168	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.006	0.001	26.242	0.643	0.643	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.048	-0.012	29.129	0.376	0.376	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.004	0.008	28.464	1.000	1.000	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.044	0.021	24.893	0.285	0.285	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.075	-0.048	29.658	0.476	0.476	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.046	-0.028	32.335	0.562	0.562	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.008	0.005	31.988	0.458	0.458	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.068	-0.017	32.112	0.098	0.098	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.903	-0.956	26.906	-22.294	-22.294	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.036	-0.045	24.174	0.538	0.538	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.004	0.008	27.108	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.869	-0.931	29.651	-16.784	-16.784	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.039	-0.033	32.897	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.896	0.961	35.276	16.472	16.472	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.007	0.006	25.479	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.012	-0.006	30.674	0.100	0.100	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.806	-0.884	24.765	-24.819	-24.819	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.020	-0.011	27.404	0.380	0.380	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.036	0.006	22.756	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.018	0.022	24.048	-0.777	-0.777	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.032	-0.024	22.841	-0.499	-0.499	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.007	0.014	23.761	1.084	1.084	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.011	-0.007	24.264	-1.032	-1.032	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.010	-0.010	25.797	0.919	0.919	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.800	-0.898	27.467	-19.524	-19.524	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.014	-0.004	26.835	-0.250	-0.250	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.719	-0.821	28.979	-17.904	-17.904	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.024	0.021	31.092	-0.479	-0.479	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.025	-0.021	28.953	-0.178	-0.178	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.024	-0.018	29.485	-0.434	-0.434	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.014	0.011	31.874	0.086	0.086	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.018	0.012	30.383	0.264	0.264	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.044	-0.001	25.548	-0.373	-0.373	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.016	0.003	23.258	-0.820	-0.820	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.016	0.008	24.662	-0.553	-0.553	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.090	0.045	25.859	-0.314	-0.314	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.026	0.003	16.618	-0.721	-0.721	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.801	-0.906	20.481	-30.828	-30.828	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.022	0.010	22.702	-0.393	-0.393	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.025	-0.010	19.095	0.280	0.280	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.882	0.929	17.233	31.159	31.159	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.028	0.014	19.526	-0.646	-0.646	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.036	-0.016	22.042	0.282	0.282	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.013	0.000	15.397	0.066	0.066	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.931	-0.981	17.070	-34.888	-34.888	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.028	-0.002	19.018	0.178	0.178	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.017	-0.017	19.147	0.867	0.867	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.019	-0.015	20.232	0.822	0.822	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.043	-0.009	19.645	-1.512	-1.512	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.033	-0.027	20.226	-0.854	-0.854	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.018	0.014	22.093	0.520	0.520	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.006	0.034	24.535	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.010	-0.008	23.827	0.019	0.019	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.857	-0.922	29.004	-17.789	-17.789	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.713	-0.820	32.543	-17.528	-17.528	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.024	-0.012	34.767	0.856	0.856	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.013	-0.013	36.206	-0.498	-0.498	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.061	0.036	38.423	0.488	0.488	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.020	-0.014	38.642	0.441	0.441	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.035	-0.023	40.812	0.291	0.291	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.912	0.977	43.314	13.978	13.978	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.836	0.935	44.996	12.545	12.545	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.037	-0.026	48.501	0.084	0.084	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.009	-0.005	51.411	0.112	0.112	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.026	-0.003	54.514	0.011	0.011	0.000	0.000	0.000	0.000
197	A	198	MET	0	0.015	0.019	53.241	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.005	0.013	50.637	-0.167	-0.167	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.046	0.013	47.636	0.102	0.102	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.818	0.901	40.259	15.272	15.272	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.006	0.013	42.367	0.171	0.171	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.005	0.002	38.510	-0.420	-0.420	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.005	0.000	34.286	0.255	0.255	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.023	0.008	36.321	0.013	0.013	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.003	-0.013	33.622	-0.633	-0.633	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.014	-0.007	30.488	-0.666	-0.666	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.938	-0.982	31.064	-18.344	-18.344	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.001	0.008	30.890	-0.612	-0.612	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.017	0.006	27.287	-0.942	-0.942	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.025	-0.018	26.619	-0.939	-0.939	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.840	0.922	25.725	18.957	18.957	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.006	0.014	24.677	-1.013	-1.013	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.002	-0.007	21.931	-1.426	-1.426	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.022	-0.008	20.934	-1.591	-1.591	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.021	0.007	20.398	-1.484	-1.484	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.842	0.886	17.317	28.637	28.637	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.003	0.014	15.979	-2.295	-2.295	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.056	-0.023	15.399	-3.137	-3.137	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.032	0.023	15.074	-2.246	-2.246	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.711	-0.799	12.023	-42.863	-42.863	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.063	-0.033	10.745	-5.843	-5.843	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.019	0.005	10.429	-4.707	-4.707	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.010	0.014	8.615	-4.047	-4.047	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.012	0.013	9.331	-2.042	-2.042	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.006	0.016	11.603	2.212	2.212	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.030	-0.010	14.062	1.741	1.741	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.076	-0.026	17.297	0.338	0.338	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.006	0.003	20.537	0.710	0.710	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.022	-0.016	22.586	0.463	0.463	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.022	0.009	26.350	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.797	0.873	28.858	17.752	17.752	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.051	-0.040	32.467	0.075	0.075	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.715	-0.843	35.529	-16.373	-16.373	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.003	-0.004	38.643	0.473	0.473	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.888	-0.939	40.571	-13.905	-13.905	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.016	-0.022	42.733	0.353	0.353	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.029	-0.001	42.230	0.222	0.222	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.806	-0.874	44.220	-12.997	-12.997	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.013	-0.005	45.349	0.297	0.297	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.003	0.019	40.124	-0.383	-0.383	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.005	-0.018	39.572	0.355	0.355	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.031	-0.043	40.572	0.337	0.337	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.838	-0.926	42.432	-14.116	-14.116	0.000	0.000	0.000	0.000
244	A	245	CYS	0	-0.094	-0.026	38.363	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.791	-0.895	36.222	-17.636	-17.636	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.004	-0.014	38.688	0.280	0.280	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.092	-0.040	36.036	0.280	0.280	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.719	-0.850	38.847	-16.347	-16.347	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.080	-0.058	41.170	0.461	0.461	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.942	-0.966	42.983	-14.053	-14.053	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.047	0.018	41.572	0.212	0.212	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.024	0.002	43.490	0.246	0.246	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.009	-0.003	47.211	0.244	0.244	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.024	-0.005	50.165	0.240	0.240	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.952	-0.978	51.829	-11.509	-11.509	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.875	0.925	48.154	12.784	12.784	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.061	-0.039	50.482	0.242	0.242	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.018	-0.025	52.292	0.010	0.010	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.810	-0.873	48.262	-12.433	-12.433	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.016	0.004	48.220	-0.250	-0.250	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.024	0.015	44.636	-0.186	-0.186	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.020	0.004	45.813	0.411	0.411	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.821	0.890	47.213	12.152	12.152	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.062	-0.056	44.282	0.018	0.018	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.005	0.002	47.486	0.184	0.184	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.017	-0.005	45.412	-0.275	-0.275	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.037	0.034	45.073	0.284	0.284	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.007	-0.025	42.008	-0.280	-0.280	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.951	-0.971	41.955	-13.564	-13.564	0.000	0.000	0.000	0.000
270	A	271	GLN	0	0.043	0.032	41.178	-0.297	-0.297	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.019	-0.011	38.983	-0.465	-0.465	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.016	-0.013	37.496	-0.589	-0.589	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.011	0.013	36.947	-0.616	-0.616	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.848	0.931	35.379	16.275	16.275	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.034	0.009	33.368	-0.631	-0.631	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.058	-0.041	32.139	-0.757	-0.757	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.011	0.021	31.886	-0.529	-0.529	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.039	-0.070	28.998	-0.825	-0.825	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.009	0.006	27.472	-0.958	-0.958	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.016	0.006	25.973	-0.751	-0.751	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.032	0.006	23.333	-1.455	-1.455	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.008	0.026	22.721	-1.278	-1.278	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.752	-0.827	20.429	-29.174	-29.174	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.045	-0.025	23.456	0.492	0.492	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.018	0.010	26.997	-0.175	-0.175	0.000	0.000	0.000	0.000
286	A	287	TRP	0	-0.037	-0.030	30.316	0.024	0.024	0.000	0.000	0.000	0.000
287	A	288	CYS	0	-0.002	0.001	33.163	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.881	-0.936	36.732	-15.812	-15.812	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.031	-0.009	38.612	0.432	0.432	0.000	0.000	0.000	0.000
290	A	291	SER	0	0.014	0.003	41.842	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.033	-0.021	45.014	0.332	0.332	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.008	0.013	45.152	-0.237	-0.237	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.822	-0.912	45.898	-12.807	-12.807	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.034	0.000	43.405	-0.319	-0.319	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.859	-0.919	44.558	-13.204	-13.204	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.045	-0.021	43.879	-0.133	-0.133	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.032	0.025	40.658	-0.304	-0.304	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.908	0.940	40.415	13.102	13.102	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.948	0.979	41.474	13.013	13.013	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.015	0.006	35.097	-0.152	-0.152	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.019	0.008	36.870	-0.329	-0.329	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.015	-0.014	37.179	-0.178	-0.178	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.009	0.006	38.975	-0.131	-0.131	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.004	0.008	32.723	-0.279	-0.279	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.023	-0.022	32.479	0.054	0.054	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.039	-0.018	35.007	-0.129	-0.129	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.839	0.928	34.142	16.277	16.277	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.013	0.006	28.883	-0.607	-0.607	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.045	0.012	31.232	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	311	GLY	0	-0.007	0.001	29.979	-0.575	-0.575	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.833	0.931	24.845	22.768	22.768	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.000	0.003	24.966	0.638	0.638	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.030	0.027	28.851	-0.195	-0.195	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.030	-0.025	30.460	-0.146	-0.146	0.000	0.000	0.000	0.000
315	A	316	TYR	0	0.030	0.003	32.498	0.341	0.341	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.007	0.007	35.833	-0.210	-0.210	0.000	0.000	0.000	0.000
317	A	318	CYS	0	-0.010	0.014	37.716	0.541	0.541	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.062	0.048	39.946	-0.262	-0.262	0.000	0.000	0.000	0.000
319	A	320	PRO	0	0.001	-0.009	41.977	-0.196	-0.196	0.000	0.000	0.000	0.000
320	A	321	SER	0	0.031	0.003	44.662	0.083	0.083	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.026	-0.005	45.329	0.346	0.346	0.000	0.000	0.000	0.000
322	A	323	ASN	0	0.013	-0.001	49.193	-0.245	-0.245	0.000	0.000	0.000	0.000
323	A	324	TRP	0	0.106	0.020	43.676	0.190	0.190	0.000	0.000	0.000	0.000
324	A	325	GLN	0	-0.012	-0.021	50.408	0.083	0.083	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.880	0.956	53.787	11.611	11.611	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.058	-0.034	51.121	0.084	0.084	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.010	0.005	48.308	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.791	-0.870	52.776	-11.616	-11.616	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.783	-0.898	52.181	-11.750	-11.750	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.915	0.968	51.131	10.963	10.963	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.034	-0.038	48.890	-0.297	-0.297	0.000	0.000	0.000	0.000
332	A	333	ILE	0	-0.031	-0.014	47.670	-0.339	-0.339	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.026	-0.013	46.402	-0.316	-0.316	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.036	-0.021	45.457	-0.284	-0.284	0.000	0.000	0.000	0.000
335	A	336	PHE	0	0.014	0.014	42.410	-0.314	-0.314	0.000	0.000	0.000	0.000
336	A	337	GLN	0	0.061	0.019	38.017	-0.150	-0.150	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.038	-0.007	39.080	-0.474	-0.474	0.000	0.000	0.000	0.000
338	A	339	GLN	0	0.010	-0.018	40.261	-0.185	-0.185	0.000	0.000	0.000	0.000
339	A	340	LEU	0	0.007	0.012	38.236	-0.147	-0.147	0.000	0.000	0.000	0.000
340	A	341	SER	0	0.003	0.008	35.953	-0.602	-0.602	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.874	-0.923	36.125	-15.889	-15.889	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.095	-0.023	38.518	0.068	0.068	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.020	0.009	34.172	-0.216	-0.216	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.067	-0.056	32.905	-0.735	-0.735	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.841	0.922	29.952	18.216	18.216	0.000	0.000	0.000	0.000
346	A	347	PHE	0	0.022	0.015	29.224	-0.378	-0.378	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.032	-0.026	31.345	0.686	0.686	0.000	0.000	0.000	0.000
348	A	349	PHE	0	-0.013	-0.009	32.943	-0.068	-0.068	0.000	0.000	0.000	0.000
349	A	350	ILE	0	0.040	0.024	35.679	0.312	0.312	0.000	0.000	0.000	0.000
350	A	351	THR	0	0.010	-0.018	36.014	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	352	LEU	0	0.016	0.011	37.744	-0.260	-0.260	0.000	0.000	0.000	0.000
352	A	353	ALA	0	0.003	0.008	39.095	0.328	0.328	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.033	0.020	39.102	0.305	0.305	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.006	-0.008	40.068	0.219	0.219	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.019	0.012	42.402	0.445	0.445	0.000	0.000	0.000	0.000
356	A	357	SER	0	-0.033	-0.006	42.863	0.422	0.422	0.000	0.000	0.000	0.000
357	A	358	MET	0	-0.005	0.003	41.155	0.302	0.302	0.000	0.000	0.000	0.000
358	A	359	TRP	0	-0.018	-0.033	44.384	0.480	0.480	0.000	0.000	0.000	0.000
359	A	360	PHE	0	-0.007	0.006	47.695	0.331	0.331	0.000	0.000	0.000	0.000
360	A	361	ASN	0	-0.007	-0.021	47.088	0.488	0.488	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.003	0.014	48.596	0.143	0.143	0.000	0.000	0.000	0.000
362	A	363	PHE	0	0.000	-0.002	50.523	0.292	0.292	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.851	-0.910	53.193	-11.192	-11.192	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.009	0.006	52.307	0.248	0.248	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.011	-0.010	54.534	0.242	0.242	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.019	-0.017	56.272	0.323	0.323	0.000	0.000	0.000	0.000
367	A	368	ALA	0	-0.002	0.007	58.657	0.205	0.205	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.038	-0.025	57.908	0.193	0.193	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.028	-0.018	59.928	0.124	0.124	0.000	0.000	0.000	0.000
370	A	371	GLN	0	-0.056	-0.012	61.708	0.272	0.272	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.016	0.008	64.001	0.218	0.218	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.944	-0.989	63.743	-9.765	-9.765	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.036	0.025	60.819	-0.104	-0.104	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.001	-0.014	56.988	-0.193	-0.193	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.850	0.934	59.065	9.905	9.905	0.000	0.000	0.000	0.000
376	A	377	HIS	0	0.056	0.028	58.730	-0.220	-0.220	0.000	0.000	0.000	0.000
377	A	378	TYR	0	0.021	0.010	50.161	-0.171	-0.171	0.000	0.000	0.000	0.000
378	A	379	VAL	0	-0.013	-0.007	54.790	-0.207	-0.207	0.000	0.000	0.000	0.000
379	A	380	GLU	-1	-0.877	-0.933	55.874	-10.447	-10.447	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.810	0.887	54.222	11.151	11.151	0.000	0.000	0.000	0.000
381	A	382	VAL	0	-0.021	0.003	49.553	-0.233	-0.233	0.000	0.000	0.000	0.000
382	A	383	GLN	0	0.017	0.010	51.122	0.063	0.063	0.000	0.000	0.000	0.000
383	A	384	GLN	0	-0.011	-0.015	52.038	0.016	0.016	0.000	0.000	0.000	0.000
384	A	385	PRO	0	-0.001	-0.001	50.567	-0.087	-0.087	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.825	-0.890	46.784	-13.585	-13.585	0.000	0.000	0.000	0.000
386	A	387	PHE	0	-0.043	-0.036	47.867	-0.176	-0.176	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.050	-0.017	49.815	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.033	0.016	45.226	-0.072	-0.072	0.000	0.000	0.000	0.000
389	A	390	ALA	0	-0.008	0.001	44.869	-0.332	-0.332	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.818	0.919	44.524	12.669	12.669	0.000	0.000	0.000	0.000
391	A	392	ASP	-1	-0.886	-0.950	42.935	-13.752	-13.752	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.010	0.014	39.764	-0.373	-0.373	0.000	0.000	0.000	0.000
393	A	394	TYR	0	-0.101	-0.071	39.678	-0.523	-0.523	0.000	0.000	0.000	0.000
394	A	395	THR	0	0.005	-0.045	39.018	0.223	0.223	0.000	0.000	0.000	0.000
395	A	396	PHE	0	-0.026	-0.003	40.914	0.051	0.051	0.000	0.000	0.000	0.000
396	A	397	VAL	0	0.045	0.020	42.563	0.193	0.193	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.081	-0.035	43.205	0.318	0.318	0.000	0.000	0.000	0.000
398	A	399	HIS	0	0.056	0.035	42.617	-0.385	-0.385	0.000	0.000	0.000	0.000
399	A	400	GLN	0	0.021	0.009	41.510	-0.582	-0.582	0.000	0.000	0.000	0.000
400	A	401	GLN	0	0.013	-0.004	39.835	-0.408	-0.408	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.774	-0.847	37.395	-16.771	-16.771	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.015	-0.011	36.501	-0.537	-0.537	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.009	0.003	35.442	-0.430	-0.430	0.000	0.000	0.000	0.000
404	A	405	THR	0	-0.023	-0.021	36.417	-0.171	-0.171	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.043	0.011	38.994	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.049	-0.011	29.196	-0.297	-0.297	0.000	0.000	0.000	0.000
407	A	408	PHE	0	0.022	-0.016	32.575	-0.307	-0.307	0.000	0.000	0.000	0.000
408	A	409	ASP	-1	-0.915	-0.930	36.396	-15.289	-15.289	0.000	0.000	0.000	0.000
409	A	410	LYS	1	0.917	0.965	35.001	17.327	17.327	0.000	0.000	0.000	0.000
410	A	411	VAL	0	-0.020	-0.009	32.222	-0.144	-0.144	0.000	0.000	0.000	0.000
411	A	412	THR	0	-0.039	-0.034	34.869	-0.053	-0.053	0.000	0.000	0.000	0.000
412	A	413	THR	0	-0.013	-0.019	38.285	0.260	0.260	0.000	0.000	0.000	0.000
413	A	414	ILE	0	-0.051	-0.024	32.797	0.019	0.019	0.000	0.000	0.000	0.000
414	A	415	ILE	0	-0.081	-0.039	33.956	-0.146	-0.146	0.000	0.000	0.000	0.000
415	A	416	GLN	0	-0.108	-0.055	36.787	0.383	0.383	0.000	0.000	0.000	0.000
416	A	417	GLY	-1	-0.922	-0.929	39.091	-15.212	-15.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)