FMO DATABASE

FMODB ID: R4KV8

Calculation Name: 1FWC-C-Xray547

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid | nickel (ii) ion

Ligand 3-letter code: KCX | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FWC

Chain ID: C

ChEMBL ID:

UniProt ID: P18314

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	566
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11544336.79793
FMO2-HF: Nuclear repulsion	11331696.759818
FMO2-HF: Total energy	-212640.038112
FMO2-MP2: Total energy	-213256.27066

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2: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.
-191.654	-190.215	-0.008	-0.649	-0.782	-0.002

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.912

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	C	4	ILE	0	0.044	0.029	3.730	-1.186	0.253	-0.008	-0.649	-0.782	-0.002
4	C	5	SER	0	0.001	0.005	6.510	1.451	1.451	0.000	0.000	0.000	0.000
5	C	6	ARG	1	0.889	0.904	10.103	19.789	19.789	0.000	0.000	0.000	0.000
6	C	7	GLN	0	-0.031	-0.003	12.959	0.628	0.628	0.000	0.000	0.000	0.000
7	C	8	ALA	0	0.036	0.012	9.961	0.378	0.378	0.000	0.000	0.000	0.000
8	C	9	TYR	0	-0.058	-0.059	9.140	0.259	0.259	0.000	0.000	0.000	0.000
9	C	10	ALA	0	0.025	0.016	11.222	0.816	0.816	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.884	-0.934	14.176	-17.089	-17.089	0.000	0.000	0.000	0.000
11	C	12	MET	0	-0.123	-0.048	8.659	-0.146	-0.146	0.000	0.000	0.000	0.000
12	C	13	PHE	0	0.001	-0.025	9.130	0.791	0.791	0.000	0.000	0.000	0.000
13	C	14	GLY	0	0.055	0.031	14.720	0.867	0.867	0.000	0.000	0.000	0.000
14	C	15	PRO	0	-0.025	-0.016	15.979	-1.279	-1.279	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.020	-0.043	13.508	-0.388	-0.388	0.000	0.000	0.000	0.000
16	C	17	VAL	0	0.053	0.027	16.624	0.717	0.717	0.000	0.000	0.000	0.000
17	C	18	GLY	0	0.014	0.015	17.827	-0.904	-0.904	0.000	0.000	0.000	0.000
18	C	19	ASP	-1	-0.877	-0.912	17.272	-18.243	-18.243	0.000	0.000	0.000	0.000
19	C	20	LYS	1	0.870	0.940	20.610	13.262	13.262	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.039	-0.025	23.121	-0.314	-0.314	0.000	0.000	0.000	0.000
21	C	22	ARG	1	0.831	0.917	25.688	10.122	10.122	0.000	0.000	0.000	0.000
22	C	23	LEU	0	-0.002	0.007	29.021	-0.189	-0.189	0.000	0.000	0.000	0.000
23	C	24	ALA	0	0.002	0.013	31.144	0.370	0.370	0.000	0.000	0.000	0.000
24	C	25	ASP	-1	-0.789	-0.876	32.110	-8.745	-8.745	0.000	0.000	0.000	0.000
25	C	26	THR	0	-0.016	-0.015	34.408	0.254	0.254	0.000	0.000	0.000	0.000
26	C	27	GLU	-1	-0.870	-0.923	34.337	-9.382	-9.382	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.021	-0.002	34.118	-0.097	-0.097	0.000	0.000	0.000	0.000
28	C	29	TRP	0	-0.054	-0.035	26.181	-0.432	-0.432	0.000	0.000	0.000	0.000
29	C	30	ILE	0	0.026	0.024	26.425	0.115	0.115	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.852	-0.945	23.756	-13.215	-13.215	0.000	0.000	0.000	0.000
31	C	32	VAL	0	-0.048	-0.010	19.577	0.297	0.297	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.744	-0.864	21.760	-11.871	-11.871	0.000	0.000	0.000	0.000
33	C	34	ASP	-1	-0.866	-0.942	19.754	-15.525	-15.525	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.833	-0.910	15.353	-20.169	-20.169	0.000	0.000	0.000	0.000
35	C	36	LEU	0	-0.013	0.015	16.731	-0.576	-0.576	0.000	0.000	0.000	0.000
36	C	37	THR	0	-0.014	0.002	12.161	-0.025	-0.025	0.000	0.000	0.000	0.000
37	C	38	THR	0	-0.043	-0.029	10.121	0.663	0.663	0.000	0.000	0.000	0.000
38	C	39	TYR	0	-0.070	-0.043	7.626	-1.750	-1.750	0.000	0.000	0.000	0.000
39	C	40	GLY	0	-0.082	-0.043	5.962	-5.599	-5.599	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.849	-0.920	6.628	-26.220	-26.220	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.742	-0.828	9.328	-27.794	-27.794	0.000	0.000	0.000	0.000
42	C	43	VAL	0	0.003	0.009	12.119	-0.447	-0.447	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.864	0.908	12.833	19.787	19.787	0.000	0.000	0.000	0.000
44	C	45	PHE	0	0.100	0.054	15.950	-0.220	-0.220	0.000	0.000	0.000	0.000
45	C	46	GLY	0	0.028	0.014	18.294	-0.234	-0.234	0.000	0.000	0.000	0.000
46	C	47	GLY	0	-0.018	-0.024	18.551	-0.324	-0.324	0.000	0.000	0.000	0.000
47	C	48	GLY	0	-0.029	-0.025	15.793	-0.666	-0.666	0.000	0.000	0.000	0.000
48	C	49	LYS	1	0.862	0.957	13.359	18.045	18.045	0.000	0.000	0.000	0.000
49	C	50	VAL	0	0.067	0.049	11.929	0.466	0.466	0.000	0.000	0.000	0.000
50	C	51	ILE	0	0.018	0.011	14.640	0.334	0.334	0.000	0.000	0.000	0.000
51	C	52	ARG	1	0.850	0.910	14.975	18.548	18.548	0.000	0.000	0.000	0.000
52	C	53	ASP	-1	-0.778	-0.890	19.635	-13.532	-13.532	0.000	0.000	0.000	0.000
53	C	54	GLY	0	-0.003	0.011	20.415	-0.477	-0.477	0.000	0.000	0.000	0.000
54	C	55	MET	0	-0.103	-0.050	15.498	-1.083	-1.083	0.000	0.000	0.000	0.000
55	C	56	GLY	0	0.046	0.012	16.551	0.083	0.083	0.000	0.000	0.000	0.000
56	C	57	GLN	0	-0.080	-0.034	17.070	0.499	0.499	0.000	0.000	0.000	0.000
57	C	58	GLY	0	0.012	0.004	20.909	-0.186	-0.186	0.000	0.000	0.000	0.000
58	C	59	GLN	0	-0.070	-0.053	22.719	0.869	0.869	0.000	0.000	0.000	0.000
59	C	60	MET	0	-0.033	0.021	23.170	0.473	0.473	0.000	0.000	0.000	0.000
60	C	61	LEU	0	0.015	0.000	28.076	0.093	0.093	0.000	0.000	0.000	0.000
61	C	62	ALA	0	0.069	0.018	30.490	-0.201	-0.201	0.000	0.000	0.000	0.000
62	C	63	ALA	0	-0.031	-0.010	32.231	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	64	ASP	-1	-0.905	-0.955	29.263	-9.963	-9.963	0.000	0.000	0.000	0.000
64	C	65	CYS	0	-0.091	-0.029	26.607	-0.380	-0.380	0.000	0.000	0.000	0.000
65	C	66	VAL	0	-0.013	0.007	25.517	0.422	0.422	0.000	0.000	0.000	0.000
66	C	67	ASP	-1	-0.791	-0.888	28.154	-9.809	-9.809	0.000	0.000	0.000	0.000
67	C	68	LEU	0	-0.045	-0.015	27.290	-0.043	-0.043	0.000	0.000	0.000	0.000
68	C	69	VAL	0	-0.016	-0.004	21.675	-0.127	-0.127	0.000	0.000	0.000	0.000
69	C	70	LEU	0	-0.018	-0.004	24.127	0.059	0.059	0.000	0.000	0.000	0.000
70	C	71	THR	0	0.008	-0.012	18.462	-0.015	-0.015	0.000	0.000	0.000	0.000
71	C	72	ASN	0	-0.111	-0.088	15.537	-0.739	-0.739	0.000	0.000	0.000	0.000
72	C	73	ALA	0	0.030	0.028	18.390	0.017	0.017	0.000	0.000	0.000	0.000
73	C	74	LEU	0	-0.007	0.004	21.441	-0.415	-0.415	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.014	-0.005	23.072	0.621	0.621	0.000	0.000	0.000	0.000
75	C	76	VAL	0	-0.011	-0.014	26.081	-0.152	-0.152	0.000	0.000	0.000	0.000
76	C	77	ASP	-1	-0.748	-0.876	29.106	-9.367	-9.367	0.000	0.000	0.000	0.000
77	C	78	HIS	0	-0.041	-0.039	31.837	-0.081	-0.081	0.000	0.000	0.000	0.000
78	C	79	TRP	0	-0.006	0.002	26.530	-0.092	-0.092	0.000	0.000	0.000	0.000
79	C	80	GLY	0	-0.029	-0.026	28.141	-0.128	-0.128	0.000	0.000	0.000	0.000
80	C	81	ILE	0	-0.025	-0.006	25.416	0.168	0.168	0.000	0.000	0.000	0.000
81	C	82	VAL	0	-0.001	0.010	22.526	-0.377	-0.377	0.000	0.000	0.000	0.000
82	C	83	LYS	1	0.791	0.920	15.499	19.497	19.497	0.000	0.000	0.000	0.000
83	C	84	ALA	0	0.017	0.000	19.376	-0.373	-0.373	0.000	0.000	0.000	0.000
84	C	85	ASP	-1	-0.789	-0.878	17.717	-17.319	-17.319	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.004	-0.018	20.753	0.417	0.417	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.012	0.011	24.577	-0.081	-0.081	0.000	0.000	0.000	0.000
87	C	88	VAL	0	-0.035	-0.026	26.400	0.371	0.371	0.000	0.000	0.000	0.000
88	C	89	LYS	1	0.834	0.911	29.959	9.762	9.762	0.000	0.000	0.000	0.000
89	C	90	ASP	-1	-0.888	-0.934	32.376	-8.677	-8.677	0.000	0.000	0.000	0.000
90	C	91	GLY	0	-0.018	-0.004	35.313	0.230	0.230	0.000	0.000	0.000	0.000
91	C	92	ARG	1	0.760	0.841	35.144	8.148	8.148	0.000	0.000	0.000	0.000
92	C	93	ILE	0	-0.001	0.003	29.987	-0.360	-0.360	0.000	0.000	0.000	0.000
93	C	94	PHE	0	-0.026	-0.011	27.146	0.197	0.197	0.000	0.000	0.000	0.000
94	C	95	ALA	0	0.004	-0.013	26.183	0.080	0.080	0.000	0.000	0.000	0.000
95	C	96	ILE	0	0.009	0.006	23.973	-0.146	-0.146	0.000	0.000	0.000	0.000
96	C	97	GLY	0	0.002	-0.010	21.379	0.162	0.162	0.000	0.000	0.000	0.000
97	C	98	LYS	1	0.830	0.941	13.793	20.113	20.113	0.000	0.000	0.000	0.000
98	C	99	ALA	0	0.013	-0.006	18.319	0.592	0.592	0.000	0.000	0.000	0.000
99	C	100	GLY	0	0.021	0.003	17.094	-1.365	-1.365	0.000	0.000	0.000	0.000
100	C	101	ASN	0	0.031	0.019	17.427	1.663	1.663	0.000	0.000	0.000	0.000
101	C	102	PRO	0	0.024	-0.011	17.895	-0.843	-0.843	0.000	0.000	0.000	0.000
102	C	103	ASP	-1	-0.932	-0.950	19.741	-13.898	-13.898	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.113	-0.061	14.191	-0.366	-0.366	0.000	0.000	0.000	0.000
104	C	105	GLN	0	-0.029	-0.006	12.628	0.196	0.196	0.000	0.000	0.000	0.000
105	C	106	PRO	0	-0.013	-0.001	11.917	1.391	1.391	0.000	0.000	0.000	0.000
106	C	107	ASN	0	-0.040	-0.051	14.263	0.641	0.641	0.000	0.000	0.000	0.000
107	C	108	VAL	0	-0.040	0.007	17.011	0.361	0.361	0.000	0.000	0.000	0.000
108	C	109	THR	0	0.001	-0.005	19.073	0.510	0.510	0.000	0.000	0.000	0.000
109	C	110	ILE	0	-0.045	-0.011	21.482	0.791	0.791	0.000	0.000	0.000	0.000
110	C	111	PRO	0	0.014	0.007	21.827	-0.631	-0.631	0.000	0.000	0.000	0.000
111	C	112	ILE	0	0.003	0.006	19.379	0.575	0.575	0.000	0.000	0.000	0.000
112	C	113	GLY	0	0.091	0.014	22.845	-0.353	-0.353	0.000	0.000	0.000	0.000
113	C	114	ALA	0	-0.041	-0.028	25.423	-0.068	-0.068	0.000	0.000	0.000	0.000
114	C	115	ALA	0	-0.047	-0.025	27.721	0.220	0.220	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.046	-0.022	24.515	0.052	0.052	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.876	-0.927	26.235	-11.397	-11.397	0.000	0.000	0.000	0.000
117	C	118	VAL	0	-0.043	-0.047	21.180	-0.462	-0.462	0.000	0.000	0.000	0.000
118	C	119	ILE	0	-0.015	-0.001	24.609	0.223	0.223	0.000	0.000	0.000	0.000
119	C	120	ALA	0	-0.014	-0.009	20.550	-0.385	-0.385	0.000	0.000	0.000	0.000
120	C	121	ALA	0	-0.009	-0.004	21.663	0.483	0.483	0.000	0.000	0.000	0.000
121	C	122	GLU	-1	-0.743	-0.835	17.380	-17.054	-17.054	0.000	0.000	0.000	0.000
122	C	123	GLY	0	-0.020	-0.028	19.358	0.466	0.466	0.000	0.000	0.000	0.000
123	C	124	LYS	1	0.829	0.925	20.919	13.632	13.632	0.000	0.000	0.000	0.000
124	C	125	ILE	0	0.027	0.026	23.898	-0.386	-0.386	0.000	0.000	0.000	0.000
125	C	126	VAL	0	-0.027	-0.019	25.719	0.324	0.324	0.000	0.000	0.000	0.000
126	C	127	THR	0	0.045	0.028	28.155	-0.083	-0.083	0.000	0.000	0.000	0.000
127	C	128	ALA	0	0.031	0.016	31.509	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	129	GLY	0	-0.030	-0.009	34.167	0.024	0.024	0.000	0.000	0.000	0.000
129	C	130	GLY	0	0.015	0.007	37.196	0.071	0.071	0.000	0.000	0.000	0.000
130	C	131	ILE	0	-0.071	-0.048	39.907	0.109	0.109	0.000	0.000	0.000	0.000
131	C	132	ASP	-1	-0.734	-0.845	43.303	-6.638	-6.638	0.000	0.000	0.000	0.000
132	C	133	THR	0	-0.042	-0.033	46.563	0.070	0.070	0.000	0.000	0.000	0.000
133	C	134	HIS	0	-0.030	-0.010	49.620	0.128	0.128	0.000	0.000	0.000	0.000
134	C	135	ILE	0	0.017	0.011	49.031	0.012	0.012	0.000	0.000	0.000	0.000
135	C	136	HIS	1	0.833	0.903	52.893	5.718	5.718	0.000	0.000	0.000	0.000
136	C	137	TRP	0	-0.013	-0.004	49.898	-0.049	-0.049	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.004	0.004	56.284	0.110	0.110	0.000	0.000	0.000	0.000
138	C	139	CYS	0	-0.074	-0.044	54.693	0.055	0.055	0.000	0.000	0.000	0.000
139	C	140	PRO	0	0.023	0.009	52.858	-0.086	-0.086	0.000	0.000	0.000	0.000
140	C	141	GLN	0	0.056	0.008	50.522	-0.097	-0.097	0.000	0.000	0.000	0.000
141	C	142	GLN	0	0.044	0.023	49.093	-0.220	-0.220	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.017	0.001	47.509	-0.128	-0.128	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.972	-0.978	44.173	-7.176	-7.176	0.000	0.000	0.000	0.000
144	C	145	GLU	-1	-0.926	-0.966	43.884	-7.051	-7.051	0.000	0.000	0.000	0.000
145	C	146	ALA	0	0.019	0.011	43.917	-0.156	-0.156	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.019	0.022	40.015	-0.220	-0.220	0.000	0.000	0.000	0.000
147	C	148	VAL	0	-0.050	-0.031	39.664	-0.282	-0.282	0.000	0.000	0.000	0.000
148	C	149	SER	0	-0.041	-0.027	38.962	-0.195	-0.195	0.000	0.000	0.000	0.000
149	C	150	GLY	0	0.020	0.004	37.726	-0.175	-0.175	0.000	0.000	0.000	0.000
150	C	151	VAL	0	-0.047	-0.020	38.435	-0.108	-0.108	0.000	0.000	0.000	0.000
151	C	152	THR	0	-0.005	-0.002	37.941	0.113	0.113	0.000	0.000	0.000	0.000
152	C	153	THR	0	-0.025	-0.004	41.272	0.122	0.122	0.000	0.000	0.000	0.000
153	C	154	MET	0	-0.007	0.015	44.264	-0.035	-0.035	0.000	0.000	0.000	0.000
154	C	155	VAL	0	0.008	-0.002	47.800	0.085	0.085	0.000	0.000	0.000	0.000
155	C	156	GLY	0	0.062	0.023	50.550	-0.010	-0.010	0.000	0.000	0.000	0.000
156	C	157	GLY	0	-0.018	-0.003	54.033	0.033	0.033	0.000	0.000	0.000	0.000
157	C	158	GLY	0	0.007	-0.020	57.458	-0.021	-0.021	0.000	0.000	0.000	0.000
158	C	159	THR	0	-0.059	-0.041	59.634	0.022	0.022	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.044	0.043	59.781	0.046	0.046	0.000	0.000	0.000	0.000
160	C	161	PRO	0	0.008	-0.002	60.777	0.015	0.015	0.000	0.000	0.000	0.000
161	C	162	ALA	0	-0.005	0.000	62.336	0.096	0.096	0.000	0.000	0.000	0.000
162	C	163	ALA	0	0.062	0.022	64.516	-0.062	-0.062	0.000	0.000	0.000	0.000
163	C	164	GLY	0	0.065	0.029	65.668	-0.034	-0.034	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.066	0.012	59.989	-0.037	-0.037	0.000	0.000	0.000	0.000
165	C	166	HIS	0	0.041	0.019	60.788	-0.150	-0.150	0.000	0.000	0.000	0.000
166	C	167	ALA	0	0.111	0.077	61.211	-0.074	-0.074	0.000	0.000	0.000	0.000
167	C	168	THR	0	-0.064	-0.051	61.474	-0.058	-0.058	0.000	0.000	0.000	0.000
168	C	169	THR	0	0.040	0.034	55.965	0.009	0.009	0.000	0.000	0.000	0.000
169	C	170	CYS	0	-0.062	-0.020	58.832	-0.040	-0.040	0.000	0.000	0.000	0.000
170	C	171	THR	0	0.002	0.000	59.162	0.001	0.001	0.000	0.000	0.000	0.000
171	C	172	PRO	0	-0.046	-0.026	61.373	0.018	0.018	0.000	0.000	0.000	0.000
172	C	173	GLY	0	0.057	0.033	65.046	0.061	0.061	0.000	0.000	0.000	0.000
173	C	174	PRO	0	0.077	0.017	64.669	-0.062	-0.062	0.000	0.000	0.000	0.000
174	C	175	TRP	0	-0.017	0.012	64.512	-0.082	-0.082	0.000	0.000	0.000	0.000
175	C	176	TYR	0	0.065	0.013	63.211	-0.061	-0.061	0.000	0.000	0.000	0.000
176	C	177	ILE	0	0.003	0.022	59.492	-0.084	-0.084	0.000	0.000	0.000	0.000
177	C	178	SER	0	-0.026	-0.030	59.751	-0.088	-0.088	0.000	0.000	0.000	0.000
178	C	179	ARG	1	0.836	0.915	60.324	5.026	5.026	0.000	0.000	0.000	0.000
179	C	180	MET	0	0.002	0.004	56.510	-0.051	-0.051	0.000	0.000	0.000	0.000
180	C	181	LEU	0	0.022	0.011	55.135	-0.127	-0.127	0.000	0.000	0.000	0.000
181	C	182	GLN	0	-0.023	-0.011	55.069	-0.018	-0.018	0.000	0.000	0.000	0.000
182	C	183	ALA	0	-0.021	-0.005	55.715	-0.067	-0.067	0.000	0.000	0.000	0.000
183	C	184	ALA	0	0.028	0.010	51.702	-0.105	-0.105	0.000	0.000	0.000	0.000
184	C	185	ASP	-1	-0.729	-0.818	50.537	-6.346	-6.346	0.000	0.000	0.000	0.000
185	C	186	SER	0	-0.072	-0.041	49.871	-0.112	-0.112	0.000	0.000	0.000	0.000
186	C	187	LEU	0	-0.020	-0.002	48.897	-0.065	-0.065	0.000	0.000	0.000	0.000
187	C	188	PRO	0	-0.017	-0.004	43.286	-0.041	-0.041	0.000	0.000	0.000	0.000
188	C	189	VAL	0	0.047	0.009	43.228	-0.198	-0.198	0.000	0.000	0.000	0.000
189	C	190	ASN	0	0.000	-0.005	41.473	0.181	0.181	0.000	0.000	0.000	0.000
190	C	191	ILE	0	-0.030	-0.007	45.685	0.033	0.033	0.000	0.000	0.000	0.000
191	C	192	GLY	0	0.033	0.022	49.329	0.005	0.005	0.000	0.000	0.000	0.000
192	C	193	LEU	0	-0.018	-0.006	51.639	0.022	0.022	0.000	0.000	0.000	0.000
193	C	194	LEU	0	0.021	0.029	54.370	0.018	0.018	0.000	0.000	0.000	0.000
194	C	195	GLY	0	0.032	0.014	57.525	0.061	0.061	0.000	0.000	0.000	0.000
195	C	196	LYS	1	0.829	0.922	61.310	4.739	4.739	0.000	0.000	0.000	0.000
196	C	197	GLY	0	0.067	0.025	63.596	0.052	0.052	0.000	0.000	0.000	0.000
197	C	198	ASN	0	-0.041	-0.021	64.665	-0.031	-0.031	0.000	0.000	0.000	0.000
198	C	199	VAL	0	-0.012	-0.014	67.819	0.076	0.076	0.000	0.000	0.000	0.000
199	C	200	SER	0	0.015	0.001	69.957	-0.035	-0.035	0.000	0.000	0.000	0.000
200	C	201	GLN	0	0.001	0.000	71.830	0.027	0.027	0.000	0.000	0.000	0.000
201	C	202	PRO	0	0.090	0.028	69.345	-0.044	-0.044	0.000	0.000	0.000	0.000
202	C	203	ASP	-1	-0.826	-0.898	68.727	-4.597	-4.597	0.000	0.000	0.000	0.000
203	C	204	ALA	0	-0.007	0.001	69.299	-0.047	-0.047	0.000	0.000	0.000	0.000
204	C	205	LEU	0	-0.057	-0.010	65.437	-0.069	-0.069	0.000	0.000	0.000	0.000
205	C	206	ARG	1	0.821	0.842	64.807	4.637	4.637	0.000	0.000	0.000	0.000
206	C	207	GLU	-1	-0.948	-0.977	64.927	-4.692	-4.692	0.000	0.000	0.000	0.000
207	C	208	GLN	0	-0.060	-0.041	63.029	-0.110	-0.110	0.000	0.000	0.000	0.000
208	C	209	VAL	0	0.079	0.035	59.397	-0.085	-0.085	0.000	0.000	0.000	0.000
209	C	210	ALA	0	-0.027	0.003	60.307	-0.098	-0.098	0.000	0.000	0.000	0.000
210	C	211	ALA	0	-0.017	-0.016	62.114	-0.022	-0.022	0.000	0.000	0.000	0.000
211	C	212	GLY	0	-0.002	-0.025	58.173	-0.041	-0.041	0.000	0.000	0.000	0.000
212	C	213	VAL	0	-0.097	-0.023	56.701	-0.104	-0.104	0.000	0.000	0.000	0.000
213	C	214	ILE	0	0.033	0.008	51.126	0.032	0.032	0.000	0.000	0.000	0.000
214	C	215	GLY	0	0.082	0.024	54.958	-0.069	-0.069	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.064	-0.021	57.017	0.074	0.074	0.000	0.000	0.000	0.000
216	C	217	LYS	1	0.835	0.931	57.856	5.502	5.502	0.000	0.000	0.000	0.000
217	C	218	ILE	0	-0.011	0.006	60.608	0.101	0.101	0.000	0.000	0.000	0.000
218	C	219	HIS	0	-0.009	-0.033	61.707	-0.061	-0.061	0.000	0.000	0.000	0.000
219	C	220	GLU	-1	-0.693	-0.807	64.206	-4.875	-4.875	0.000	0.000	0.000	0.000
220	C	221	ASP	-1	-0.763	-0.865	65.729	-4.887	-4.887	0.000	0.000	0.000	0.000
221	C	222	TRP	0	-0.065	-0.059	65.133	0.111	0.111	0.000	0.000	0.000	0.000
222	C	223	GLY	0	0.072	0.035	69.118	0.043	0.043	0.000	0.000	0.000	0.000
223	C	224	ALA	0	-0.052	-0.019	66.217	-0.007	-0.007	0.000	0.000	0.000	0.000
224	C	225	THR	0	0.052	0.025	67.995	-0.016	-0.016	0.000	0.000	0.000	0.000
225	C	226	PRO	0	0.068	0.013	69.416	-0.046	-0.046	0.000	0.000	0.000	0.000
226	C	227	ALA	0	0.017	0.011	69.905	-0.036	-0.036	0.000	0.000	0.000	0.000
227	C	228	ALA	0	-0.034	-0.002	68.522	0.001	0.001	0.000	0.000	0.000	0.000
228	C	229	ILE	0	0.031	0.012	64.436	-0.062	-0.062	0.000	0.000	0.000	0.000
229	C	230	ASP	-1	-0.811	-0.883	65.627	-4.780	-4.780	0.000	0.000	0.000	0.000
230	C	231	CYS	0	-0.092	-0.013	67.255	-0.029	-0.029	0.000	0.000	0.000	0.000
231	C	232	ALA	0	0.043	-0.001	63.662	-0.039	-0.039	0.000	0.000	0.000	0.000
232	C	233	LEU	0	-0.023	0.004	60.700	-0.085	-0.085	0.000	0.000	0.000	0.000
233	C	234	THR	0	-0.016	-0.007	63.005	-0.050	-0.050	0.000	0.000	0.000	0.000
234	C	235	VAL	0	-0.037	-0.023	63.666	-0.020	-0.020	0.000	0.000	0.000	0.000
235	C	236	ALA	0	-0.008	-0.009	59.349	-0.054	-0.054	0.000	0.000	0.000	0.000
236	C	237	ASP	-1	-0.862	-0.947	59.878	-5.429	-5.429	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.888	-0.896	61.237	-4.886	-4.886	0.000	0.000	0.000	0.000
238	C	239	MET	0	-0.089	-0.041	60.397	0.019	0.019	0.000	0.000	0.000	0.000
239	C	240	ASP	-1	-0.775	-0.879	53.972	-6.125	-6.125	0.000	0.000	0.000	0.000
240	C	241	ILE	0	-0.026	0.011	55.104	-0.117	-0.117	0.000	0.000	0.000	0.000
241	C	242	GLN	0	0.025	0.001	52.325	0.157	0.157	0.000	0.000	0.000	0.000
242	C	243	VAL	0	-0.004	-0.010	55.573	0.090	0.090	0.000	0.000	0.000	0.000
243	C	244	ALA	0	0.011	0.016	55.875	-0.083	-0.083	0.000	0.000	0.000	0.000
244	C	245	LEU	0	-0.010	-0.013	57.457	0.126	0.126	0.000	0.000	0.000	0.000
245	C	246	HIS	1	0.745	0.868	58.829	5.160	5.160	0.000	0.000	0.000	0.000
246	C	247	SER	0	0.024	-0.008	61.195	0.090	0.090	0.000	0.000	0.000	0.000
247	C	248	ASP	-1	-0.735	-0.864	64.114	-4.646	-4.646	0.000	0.000	0.000	0.000
248	C	249	THR	0	0.027	-0.014	65.758	-0.046	-0.046	0.000	0.000	0.000	0.000
249	C	250	LEU	0	0.011	0.010	67.282	0.013	0.013	0.000	0.000	0.000	0.000
250	C	251	ASN	0	-0.020	0.009	69.684	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	252	GLU	-1	-0.991	-0.980	71.760	-4.325	-4.325	0.000	0.000	0.000	0.000
252	C	253	SER	0	-0.131	-0.103	71.444	0.050	0.050	0.000	0.000	0.000	0.000
253	C	254	GLY	0	-0.007	0.001	72.428	0.023	0.023	0.000	0.000	0.000	0.000
254	C	255	PHE	0	0.011	0.004	69.706	-0.019	-0.019	0.000	0.000	0.000	0.000
255	C	256	VAL	0	0.015	0.011	63.203	-0.028	-0.028	0.000	0.000	0.000	0.000
256	C	257	GLU	-1	-0.866	-0.949	65.847	-4.789	-4.789	0.000	0.000	0.000	0.000
257	C	258	ASP	-1	-0.844	-0.920	67.595	-4.544	-4.544	0.000	0.000	0.000	0.000
258	C	259	THR	0	-0.035	-0.009	64.198	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	260	LEU	0	-0.003	-0.001	61.083	-0.048	-0.048	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.029	-0.012	64.681	-0.026	-0.026	0.000	0.000	0.000	0.000
261	C	262	ALA	0	-0.040	-0.014	67.432	0.013	0.013	0.000	0.000	0.000	0.000
262	C	263	ILE	0	0.006	-0.008	60.959	-0.014	-0.014	0.000	0.000	0.000	0.000
263	C	264	GLY	0	0.014	0.023	63.811	-0.033	-0.033	0.000	0.000	0.000	0.000
264	C	265	GLY	0	-0.041	-0.023	61.185	-0.003	-0.003	0.000	0.000	0.000	0.000
265	C	266	ARG	1	0.770	0.870	59.894	4.886	4.886	0.000	0.000	0.000	0.000
266	C	267	THR	0	-0.004	-0.004	54.114	0.014	0.014	0.000	0.000	0.000	0.000
267	C	268	ILE	0	-0.014	0.002	56.373	0.070	0.070	0.000	0.000	0.000	0.000
268	C	269	HIS	0	0.039	0.026	51.074	-0.061	-0.061	0.000	0.000	0.000	0.000
269	C	270	THR	0	-0.011	-0.011	54.752	0.098	0.098	0.000	0.000	0.000	0.000
270	C	271	PHE	0	0.034	0.012	53.641	-0.114	-0.114	0.000	0.000	0.000	0.000
271	C	272	HIS	0	-0.003	0.018	54.134	0.108	0.108	0.000	0.000	0.000	0.000
272	C	273	THR	0	-0.006	-0.007	53.981	0.109	0.109	0.000	0.000	0.000	0.000
273	C	274	GLU	-1	-0.735	-0.837	54.757	-5.557	-5.557	0.000	0.000	0.000	0.000
274	C	275	GLY	0	0.038	0.006	56.590	0.090	0.090	0.000	0.000	0.000	0.000
275	C	276	ALA	0	-0.004	0.013	57.743	0.096	0.096	0.000	0.000	0.000	0.000
276	C	277	GLY	0	0.000	-0.017	58.043	0.067	0.067	0.000	0.000	0.000	0.000
277	C	278	GLY	0	0.000	-0.017	58.962	0.057	0.057	0.000	0.000	0.000	0.000
278	C	279	GLY	0	-0.032	-0.029	60.948	-0.100	-0.100	0.000	0.000	0.000	0.000
279	C	280	HIS	1	0.779	0.875	63.425	4.853	4.853	0.000	0.000	0.000	0.000
280	C	281	ALA	0	0.041	0.058	64.506	-0.083	-0.083	0.000	0.000	0.000	0.000
281	C	282	PRO	0	-0.030	-0.030	64.671	0.078	0.078	0.000	0.000	0.000	0.000
282	C	283	ASP	-1	-0.834	-0.935	62.859	-5.068	-5.068	0.000	0.000	0.000	0.000
283	C	284	ILE	0	-0.012	0.011	59.903	-0.057	-0.057	0.000	0.000	0.000	0.000
284	C	285	ILE	0	0.034	0.027	55.386	-0.072	-0.072	0.000	0.000	0.000	0.000
285	C	286	THR	0	-0.025	-0.032	57.172	-0.102	-0.102	0.000	0.000	0.000	0.000
286	C	287	ALA	0	0.001	0.000	58.007	-0.028	-0.028	0.000	0.000	0.000	0.000
287	C	288	CYS	0	-0.076	-0.034	52.974	-0.063	-0.063	0.000	0.000	0.000	0.000
288	C	289	ALA	0	0.057	0.031	53.789	-0.127	-0.127	0.000	0.000	0.000	0.000
289	C	290	HIS	0	-0.022	-0.002	56.001	-0.019	-0.019	0.000	0.000	0.000	0.000
290	C	291	PRO	0	0.026	0.013	54.171	-0.085	-0.085	0.000	0.000	0.000	0.000
291	C	292	ASN	0	-0.022	-0.017	53.935	-0.124	-0.124	0.000	0.000	0.000	0.000
292	C	293	ILE	0	-0.007	0.001	54.758	0.034	0.034	0.000	0.000	0.000	0.000
293	C	294	LEU	0	0.022	0.003	49.840	-0.122	-0.122	0.000	0.000	0.000	0.000
294	C	295	PRO	0	-0.030	0.001	50.579	0.044	0.044	0.000	0.000	0.000	0.000
295	C	296	SER	0	-0.027	-0.027	49.867	-0.164	-0.164	0.000	0.000	0.000	0.000
296	C	297	SER	0	0.038	-0.001	49.285	0.115	0.115	0.000	0.000	0.000	0.000
297	C	298	THR	0	-0.050	-0.006	50.133	-0.093	-0.093	0.000	0.000	0.000	0.000
298	C	299	ASN	0	0.041	-0.008	47.088	0.107	0.107	0.000	0.000	0.000	0.000
299	C	300	PRO	0	-0.033	0.007	49.941	-0.102	-0.102	0.000	0.000	0.000	0.000
300	C	301	THR	0	0.000	-0.039	52.448	-0.007	-0.007	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.047	0.026	47.103	-0.079	-0.079	0.000	0.000	0.000	0.000
302	C	303	PRO	0	-0.039	-0.041	45.693	-0.081	-0.081	0.000	0.000	0.000	0.000
303	C	304	TYR	0	0.092	0.047	48.228	0.164	0.164	0.000	0.000	0.000	0.000
304	C	305	THR	0	-0.043	-0.016	49.119	-0.068	-0.068	0.000	0.000	0.000	0.000
305	C	306	LEU	0	0.000	-0.010	51.663	0.131	0.131	0.000	0.000	0.000	0.000
306	C	307	ASN	0	-0.010	0.004	53.018	0.178	0.178	0.000	0.000	0.000	0.000
307	C	308	THR	0	-0.016	-0.009	53.684	0.018	0.018	0.000	0.000	0.000	0.000
308	C	309	ILE	0	0.004	0.001	55.621	0.035	0.035	0.000	0.000	0.000	0.000
309	C	310	ASP	-1	-0.906	-0.951	59.207	-5.332	-5.332	0.000	0.000	0.000	0.000
310	C	311	GLU	-1	-0.813	-0.866	54.537	-5.924	-5.924	0.000	0.000	0.000	0.000
311	C	312	HIS	0	-0.021	-0.033	55.226	-0.012	-0.012	0.000	0.000	0.000	0.000
312	C	313	LEU	0	0.054	0.033	60.132	0.023	0.023	0.000	0.000	0.000	0.000
313	C	314	ASP	-1	-0.867	-0.948	63.384	-4.912	-4.912	0.000	0.000	0.000	0.000
314	C	315	MET	0	-0.081	-0.023	56.161	-0.014	-0.014	0.000	0.000	0.000	0.000
315	C	316	LEU	0	-0.010	-0.003	61.282	-0.014	-0.014	0.000	0.000	0.000	0.000
316	C	317	MET	0	0.000	0.010	63.447	0.052	0.052	0.000	0.000	0.000	0.000
317	C	318	VAL	0	-0.026	-0.014	62.815	0.039	0.039	0.000	0.000	0.000	0.000
318	C	319	ALA	0	-0.049	-0.018	60.934	0.006	0.006	0.000	0.000	0.000	0.000
319	C	320	HIS	0	-0.058	-0.052	62.719	-0.099	-0.099	0.000	0.000	0.000	0.000
320	C	321	HIS	0	-0.117	-0.059	65.794	0.092	0.092	0.000	0.000	0.000	0.000
321	C	322	LEU	0	-0.009	0.013	67.798	0.061	0.061	0.000	0.000	0.000	0.000
322	C	323	ASP	-1	-0.889	-0.955	70.464	-4.330	-4.330	0.000	0.000	0.000	0.000
323	C	324	PRO	0	-0.005	-0.021	71.068	0.008	0.008	0.000	0.000	0.000	0.000
324	C	325	ASP	-1	-0.973	-0.979	72.877	-4.213	-4.213	0.000	0.000	0.000	0.000
325	C	326	ILE	0	-0.106	-0.034	75.789	0.078	0.078	0.000	0.000	0.000	0.000
326	C	327	ALA	0	0.009	-0.002	75.346	-0.059	-0.059	0.000	0.000	0.000	0.000
327	C	328	GLU	-1	-0.922	-0.978	75.377	-4.191	-4.191	0.000	0.000	0.000	0.000
328	C	329	ASP	-1	-0.811	-0.907	72.228	-4.523	-4.523	0.000	0.000	0.000	0.000
329	C	330	VAL	0	-0.015	-0.007	70.675	-0.090	-0.090	0.000	0.000	0.000	0.000
330	C	331	ALA	0	0.029	0.025	70.326	-0.068	-0.068	0.000	0.000	0.000	0.000
331	C	332	PHE	0	-0.031	-0.020	67.261	-0.073	-0.073	0.000	0.000	0.000	0.000
332	C	333	ALA	0	0.012	0.009	66.742	-0.086	-0.086	0.000	0.000	0.000	0.000
333	C	334	GLU	-1	-0.932	-0.978	65.841	-4.736	-4.736	0.000	0.000	0.000	0.000
334	C	335	SER	0	-0.101	-0.048	66.214	-0.070	-0.070	0.000	0.000	0.000	0.000
335	C	336	ARG	1	0.826	0.894	61.559	5.122	5.122	0.000	0.000	0.000	0.000
336	C	337	ILE	0	-0.063	-0.016	60.850	-0.129	-0.129	0.000	0.000	0.000	0.000
337	C	338	ARG	1	0.875	0.941	60.131	5.361	5.361	0.000	0.000	0.000	0.000
338	C	339	ARG	1	0.926	0.952	58.195	5.382	5.382	0.000	0.000	0.000	0.000
339	C	340	GLU	-1	-0.877	-0.945	58.042	-5.392	-5.392	0.000	0.000	0.000	0.000
340	C	341	THR	0	-0.014	-0.035	57.579	-0.067	-0.067	0.000	0.000	0.000	0.000
341	C	342	ILE	0	0.006	0.009	54.377	-0.133	-0.133	0.000	0.000	0.000	0.000
342	C	343	ALA	0	-0.025	0.002	53.616	-0.144	-0.144	0.000	0.000	0.000	0.000
343	C	344	ALA	0	0.017	0.018	52.769	-0.139	-0.139	0.000	0.000	0.000	0.000
344	C	345	GLU	-1	-0.748	-0.822	50.716	-6.343	-6.343	0.000	0.000	0.000	0.000
345	C	346	ASP	-1	-0.786	-0.910	47.674	-6.849	-6.849	0.000	0.000	0.000	0.000
346	C	347	VAL	0	0.012	-0.011	47.149	-0.206	-0.206	0.000	0.000	0.000	0.000
347	C	348	LEU	0	-0.003	0.002	48.114	-0.102	-0.102	0.000	0.000	0.000	0.000
348	C	349	HIS	0	-0.012	-0.002	45.158	-0.236	-0.236	0.000	0.000	0.000	0.000
349	C	350	ASP	-1	-0.729	-0.832	42.317	-7.887	-7.887	0.000	0.000	0.000	0.000
350	C	351	LEU	0	-0.029	-0.022	43.470	-0.176	-0.176	0.000	0.000	0.000	0.000
351	C	352	GLY	0	0.000	0.015	44.753	-0.008	-0.008	0.000	0.000	0.000	0.000
352	C	353	ALA	0	-0.015	0.001	45.463	0.053	0.053	0.000	0.000	0.000	0.000
353	C	354	PHE	0	-0.002	-0.015	48.496	0.152	0.152	0.000	0.000	0.000	0.000
354	C	355	SER	0	-0.003	-0.032	46.044	-0.117	-0.117	0.000	0.000	0.000	0.000
355	C	356	LEU	0	-0.017	-0.006	45.084	-0.188	-0.188	0.000	0.000	0.000	0.000
356	C	357	THR	0	-0.050	-0.038	43.784	0.109	0.109	0.000	0.000	0.000	0.000
357	C	358	SER	0	-0.049	-0.031	46.278	-0.018	-0.018	0.000	0.000	0.000	0.000
358	C	359	SER	0	-0.026	-0.062	48.349	0.060	0.060	0.000	0.000	0.000	0.000
359	C	360	ASP	-1	-0.651	-0.823	50.109	-5.705	-5.705	0.000	0.000	0.000	0.000
360	C	361	SER	0	-0.073	-0.048	51.471	0.103	0.103	0.000	0.000	0.000	0.000
361	C	362	GLN	0	-0.022	-0.020	53.195	0.079	0.079	0.000	0.000	0.000	0.000
362	C	363	ALA	0	-0.020	-0.002	55.673	0.112	0.112	0.000	0.000	0.000	0.000
363	C	364	MET	0	0.056	0.043	56.936	0.026	0.026	0.000	0.000	0.000	0.000
364	C	365	GLY	0	0.059	0.031	52.814	-0.078	-0.078	0.000	0.000	0.000	0.000
365	C	366	ARG	1	0.719	0.824	49.197	6.217	6.217	0.000	0.000	0.000	0.000
366	C	367	VAL	0	0.029	-0.004	47.641	-0.135	-0.135	0.000	0.000	0.000	0.000
367	C	368	GLY	0	0.028	0.025	44.648	-0.114	-0.114	0.000	0.000	0.000	0.000
368	C	369	GLU	-1	-0.819	-0.915	43.409	-6.927	-6.927	0.000	0.000	0.000	0.000
369	C	370	VAL	0	-0.033	0.000	44.072	-0.046	-0.046	0.000	0.000	0.000	0.000
370	C	371	ILE	0	-0.027	0.012	37.739	-0.043	-0.043	0.000	0.000	0.000	0.000
371	C	372	LEU	0	0.030	0.016	39.952	-0.095	-0.095	0.000	0.000	0.000	0.000
372	C	373	ARG	1	0.844	0.905	40.988	6.586	6.586	0.000	0.000	0.000	0.000
373	C	374	THR	0	-0.016	-0.003	40.750	0.072	0.072	0.000	0.000	0.000	0.000
374	C	375	TRP	0	-0.016	-0.020	35.515	-0.099	-0.099	0.000	0.000	0.000	0.000
375	C	376	GLN	0	0.002	-0.013	39.629	0.041	0.041	0.000	0.000	0.000	0.000
376	C	377	VAL	0	0.011	0.022	42.103	0.040	0.040	0.000	0.000	0.000	0.000
377	C	378	ALA	0	0.025	0.022	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	379	HIS	0	0.036	0.014	39.037	-0.234	-0.234	0.000	0.000	0.000	0.000
379	C	380	ARG	1	0.901	0.938	40.237	6.886	6.886	0.000	0.000	0.000	0.000
380	C	381	MET	0	-0.010	0.025	42.968	0.145	0.145	0.000	0.000	0.000	0.000
381	C	382	LYS	1	0.808	0.889	34.351	9.389	9.389	0.000	0.000	0.000	0.000
382	C	383	VAL	0	-0.064	-0.043	40.724	0.029	0.029	0.000	0.000	0.000	0.000
383	C	384	GLN	0	-0.022	-0.017	42.510	0.232	0.232	0.000	0.000	0.000	0.000
384	C	385	ARG	1	0.856	0.919	43.939	7.316	7.316	0.000	0.000	0.000	0.000
385	C	386	GLY	0	0.008	0.029	40.375	-0.025	-0.025	0.000	0.000	0.000	0.000
386	C	387	ALA	0	0.003	-0.005	37.015	-0.060	-0.060	0.000	0.000	0.000	0.000
387	C	388	LEU	0	-0.003	0.012	38.215	0.223	0.223	0.000	0.000	0.000	0.000
388	C	389	ALA	0	-0.011	-0.012	38.865	-0.139	-0.139	0.000	0.000	0.000	0.000
389	C	390	GLU	-1	-0.833	-0.921	38.068	-7.893	-7.893	0.000	0.000	0.000	0.000
390	C	391	GLU	-1	-0.806	-0.884	33.856	-9.672	-9.672	0.000	0.000	0.000	0.000
391	C	392	THR	0	-0.042	-0.026	29.985	0.016	0.016	0.000	0.000	0.000	0.000
392	C	393	GLY	0	-0.015	-0.001	28.761	-0.340	-0.340	0.000	0.000	0.000	0.000
393	C	394	ASP	-1	-0.978	-0.988	28.551	-10.141	-10.141	0.000	0.000	0.000	0.000
394	C	395	ASN	0	-0.056	-0.045	27.811	-0.074	-0.074	0.000	0.000	0.000	0.000
395	C	396	ASP	-1	-0.754	-0.847	30.556	-9.174	-9.174	0.000	0.000	0.000	0.000
396	C	397	ASN	0	0.029	-0.013	26.919	0.204	0.204	0.000	0.000	0.000	0.000
397	C	398	PHE	0	-0.037	-0.016	31.442	0.068	0.068	0.000	0.000	0.000	0.000
398	C	399	ARG	1	0.827	0.886	34.611	8.432	8.432	0.000	0.000	0.000	0.000
399	C	400	VAL	0	-0.033	-0.028	31.573	0.174	0.174	0.000	0.000	0.000	0.000
400	C	401	LYS	1	0.828	0.914	29.188	10.807	10.807	0.000	0.000	0.000	0.000
401	C	402	ARG	1	0.785	0.882	35.017	7.919	7.919	0.000	0.000	0.000	0.000
402	C	403	TYR	0	0.010	-0.031	37.977	0.274	0.274	0.000	0.000	0.000	0.000
403	C	404	ILE	0	-0.004	0.003	33.364	0.145	0.145	0.000	0.000	0.000	0.000
404	C	405	ALA	0	0.003	0.025	37.275	0.114	0.114	0.000	0.000	0.000	0.000
405	C	406	LYS	1	0.781	0.910	39.367	7.563	7.563	0.000	0.000	0.000	0.000
406	C	407	TYR	0	0.086	0.036	35.919	0.166	0.166	0.000	0.000	0.000	0.000
407	C	408	THR	0	-0.025	-0.035	36.697	-0.076	-0.076	0.000	0.000	0.000	0.000
408	C	409	ILE	0	0.028	0.014	38.461	0.206	0.206	0.000	0.000	0.000	0.000
409	C	410	ASN	0	0.023	0.009	40.456	0.117	0.117	0.000	0.000	0.000	0.000
410	C	411	PRO	0	0.017	0.017	42.836	0.210	0.210	0.000	0.000	0.000	0.000
411	C	412	ALA	0	0.000	0.002	42.312	0.152	0.152	0.000	0.000	0.000	0.000
412	C	413	LEU	0	-0.030	-0.015	42.614	0.115	0.115	0.000	0.000	0.000	0.000
413	C	414	THR	0	-0.003	0.000	45.740	0.183	0.183	0.000	0.000	0.000	0.000
414	C	415	HIS	0	-0.024	-0.030	48.129	0.193	0.193	0.000	0.000	0.000	0.000
415	C	416	GLY	0	0.053	0.040	48.499	0.047	0.047	0.000	0.000	0.000	0.000
416	C	417	ILE	0	-0.004	-0.019	44.617	0.004	0.004	0.000	0.000	0.000	0.000
417	C	418	ALA	0	0.017	0.008	42.144	-0.164	-0.164	0.000	0.000	0.000	0.000
418	C	419	HIS	0	-0.071	-0.033	41.029	-0.280	-0.280	0.000	0.000	0.000	0.000
419	C	420	GLU	-1	-0.828	-0.884	41.214	-7.669	-7.669	0.000	0.000	0.000	0.000
420	C	421	VAL	0	-0.005	-0.005	39.076	-0.224	-0.224	0.000	0.000	0.000	0.000
421	C	422	GLY	0	0.054	0.003	39.060	0.055	0.055	0.000	0.000	0.000	0.000
422	C	423	SER	0	-0.055	-0.063	34.587	0.078	0.078	0.000	0.000	0.000	0.000
423	C	424	ILE	0	-0.028	-0.016	28.752	0.083	0.083	0.000	0.000	0.000	0.000
424	C	425	GLU	-1	-0.807	-0.863	31.056	-9.234	-9.234	0.000	0.000	0.000	0.000
425	C	426	VAL	0	0.016	-0.001	30.050	0.110	0.110	0.000	0.000	0.000	0.000
426	C	427	GLY	0	-0.015	-0.001	32.785	0.254	0.254	0.000	0.000	0.000	0.000
427	C	428	LYS	1	0.848	0.944	35.545	8.752	8.752	0.000	0.000	0.000	0.000
428	C	429	LEU	0	0.020	0.008	35.855	-0.198	-0.198	0.000	0.000	0.000	0.000
429	C	430	ALA	0	-0.016	0.002	32.981	-0.142	-0.142	0.000	0.000	0.000	0.000
430	C	431	ASP	-1	-0.780	-0.876	34.642	-8.141	-8.141	0.000	0.000	0.000	0.000
431	C	432	LEU	0	-0.008	-0.007	29.546	-0.103	-0.103	0.000	0.000	0.000	0.000
432	C	433	VAL	0	-0.008	0.008	32.635	0.168	0.168	0.000	0.000	0.000	0.000
433	C	434	VAL	0	0.019	0.015	27.049	-0.345	-0.345	0.000	0.000	0.000	0.000
434	C	435	TRP	0	0.061	0.014	28.915	0.318	0.318	0.000	0.000	0.000	0.000
435	C	436	SER	0	0.008	-0.003	26.993	-0.635	-0.635	0.000	0.000	0.000	0.000
436	C	437	PRO	0	0.067	0.023	24.579	0.424	0.424	0.000	0.000	0.000	0.000
437	C	438	ALA	0	0.013	0.008	27.921	0.307	0.307	0.000	0.000	0.000	0.000
438	C	439	PHE	0	-0.005	-0.011	30.040	0.346	0.346	0.000	0.000	0.000	0.000
439	C	440	PHE	0	0.033	0.027	30.575	0.176	0.176	0.000	0.000	0.000	0.000
440	C	441	GLY	0	0.032	0.014	32.505	0.164	0.164	0.000	0.000	0.000	0.000
441	C	442	VAL	0	-0.046	-0.025	35.501	0.280	0.280	0.000	0.000	0.000	0.000
442	C	443	LYS	1	0.874	0.926	35.266	8.301	8.301	0.000	0.000	0.000	0.000
443	C	444	PRO	0	0.009	0.035	33.128	-0.357	-0.357	0.000	0.000	0.000	0.000
444	C	445	ALA	0	-0.033	-0.013	29.159	0.134	0.134	0.000	0.000	0.000	0.000
445	C	446	THR	0	-0.075	-0.058	30.156	-0.102	-0.102	0.000	0.000	0.000	0.000
446	C	447	VAL	0	0.027	0.036	32.203	-0.130	-0.130	0.000	0.000	0.000	0.000
447	C	448	ILE	0	-0.026	-0.013	30.186	0.119	0.119	0.000	0.000	0.000	0.000
448	C	449	LYS	1	0.754	0.850	34.837	7.986	7.986	0.000	0.000	0.000	0.000
449	C	450	GLY	0	0.035	0.023	37.630	0.026	0.026	0.000	0.000	0.000	0.000
450	C	451	GLY	0	0.005	0.006	33.425	-0.004	-0.004	0.000	0.000	0.000	0.000
451	C	452	MET	0	-0.031	-0.012	33.486	-0.107	-0.107	0.000	0.000	0.000	0.000
452	C	453	ILE	0	0.011	0.006	30.810	0.067	0.067	0.000	0.000	0.000	0.000
453	C	454	ALA	0	-0.011	-0.004	35.159	0.217	0.217	0.000	0.000	0.000	0.000
454	C	455	ILE	0	-0.017	-0.009	37.331	0.216	0.216	0.000	0.000	0.000	0.000
455	C	456	ALA	0	0.047	0.022	33.556	-0.272	-0.272	0.000	0.000	0.000	0.000
456	C	457	PRO	0	-0.009	0.002	33.203	0.282	0.282	0.000	0.000	0.000	0.000
457	C	458	MET	0	-0.023	-0.008	33.696	-0.262	-0.262	0.000	0.000	0.000	0.000
458	C	459	GLY	0	0.044	0.022	35.065	0.248	0.248	0.000	0.000	0.000	0.000
459	C	460	ASP	-1	-0.912	-0.962	36.506	-7.533	-7.533	0.000	0.000	0.000	0.000
460	C	461	ILE	0	-0.005	-0.008	37.615	-0.172	-0.172	0.000	0.000	0.000	0.000
461	C	462	ASN	0	-0.063	-0.031	39.472	0.046	0.046	0.000	0.000	0.000	0.000
462	C	463	ALA	0	-0.015	0.010	35.341	-0.026	-0.026	0.000	0.000	0.000	0.000
463	C	464	SER	0	-0.032	-0.021	32.993	-0.047	-0.047	0.000	0.000	0.000	0.000
464	C	465	ILE	0	-0.006	-0.007	28.633	-0.331	-0.331	0.000	0.000	0.000	0.000
465	C	466	PRO	0	0.053	0.022	29.970	0.219	0.219	0.000	0.000	0.000	0.000
466	C	467	THR	0	0.007	-0.005	28.849	0.121	0.121	0.000	0.000	0.000	0.000
467	C	468	PRO	0	-0.015	0.000	32.310	0.067	0.067	0.000	0.000	0.000	0.000
468	C	469	GLN	0	0.050	0.041	35.101	0.239	0.239	0.000	0.000	0.000	0.000
469	C	470	PRO	0	-0.011	0.001	38.055	0.079	0.079	0.000	0.000	0.000	0.000
470	C	471	VAL	0	0.004	-0.020	34.341	-0.021	-0.021	0.000	0.000	0.000	0.000
471	C	472	HIS	0	-0.040	-0.021	37.535	0.122	0.122	0.000	0.000	0.000	0.000
472	C	473	TYR	0	0.013	-0.012	35.380	-0.038	-0.038	0.000	0.000	0.000	0.000
473	C	474	ARG	1	0.852	0.936	39.146	8.006	8.006	0.000	0.000	0.000	0.000
474	C	475	PRO	0	0.054	0.022	39.527	-0.215	-0.215	0.000	0.000	0.000	0.000
475	C	476	MET	0	-0.018	0.006	36.293	-0.092	-0.092	0.000	0.000	0.000	0.000
476	C	477	PHE	0	0.042	-0.003	36.813	0.209	0.209	0.000	0.000	0.000	0.000
477	C	478	GLY	0	0.042	0.030	38.857	0.163	0.163	0.000	0.000	0.000	0.000
478	C	479	ALA	0	0.002	0.002	40.202	0.136	0.136	0.000	0.000	0.000	0.000
479	C	480	LEU	0	-0.045	-0.023	42.825	0.268	0.268	0.000	0.000	0.000	0.000
480	C	481	GLY	0	0.001	-0.006	45.094	-0.050	-0.050	0.000	0.000	0.000	0.000
481	C	482	SER	0	0.004	-0.019	46.948	0.000	0.000	0.000	0.000	0.000	0.000
482	C	483	ALA	0	0.033	0.040	41.506	-0.046	-0.046	0.000	0.000	0.000	0.000
483	C	484	ARG	1	0.883	0.949	42.773	6.629	6.629	0.000	0.000	0.000	0.000
484	C	485	HIS	0	-0.054	-0.039	44.301	0.033	0.033	0.000	0.000	0.000	0.000
485	C	486	HIS	0	0.006	0.002	40.752	0.088	0.088	0.000	0.000	0.000	0.000
486	C	487	CYS	0	-0.043	0.000	39.901	-0.186	-0.186	0.000	0.000	0.000	0.000
487	C	488	ARG	1	0.809	0.891	41.354	6.592	6.592	0.000	0.000	0.000	0.000
488	C	489	LEU	0	0.037	0.019	43.009	0.095	0.095	0.000	0.000	0.000	0.000
489	C	490	THR	0	-0.017	-0.005	46.062	0.018	0.018	0.000	0.000	0.000	0.000
490	C	491	PHE	0	0.010	-0.004	44.485	-0.004	-0.004	0.000	0.000	0.000	0.000
491	C	492	LEU	0	-0.001	-0.003	50.455	0.129	0.129	0.000	0.000	0.000	0.000
492	C	493	SER	0	0.032	0.003	53.251	-0.094	-0.094	0.000	0.000	0.000	0.000
493	C	494	GLN	0	-0.028	-0.043	53.595	0.062	0.062	0.000	0.000	0.000	0.000
494	C	495	ALA	0	0.005	0.012	56.242	0.038	0.038	0.000	0.000	0.000	0.000
495	C	496	ALA	0	0.002	0.006	57.557	0.055	0.055	0.000	0.000	0.000	0.000
496	C	497	ALA	0	0.002	-0.006	54.678	0.019	0.019	0.000	0.000	0.000	0.000
497	C	498	ALA	0	-0.008	0.001	56.580	0.028	0.028	0.000	0.000	0.000	0.000
498	C	499	ASN	0	-0.063	-0.026	59.264	0.112	0.112	0.000	0.000	0.000	0.000
499	C	500	GLY	0	0.029	0.031	58.962	0.097	0.097	0.000	0.000	0.000	0.000
500	C	501	VAL	0	-0.040	-0.026	58.236	0.064	0.064	0.000	0.000	0.000	0.000
501	C	502	ALA	0	0.033	0.019	54.613	0.023	0.023	0.000	0.000	0.000	0.000
502	C	503	GLU	-1	-0.864	-0.938	55.830	-5.720	-5.720	0.000	0.000	0.000	0.000
503	C	504	ARG	1	0.815	0.907	58.677	5.163	5.163	0.000	0.000	0.000	0.000
504	C	505	LEU	0	-0.056	-0.020	58.774	0.084	0.084	0.000	0.000	0.000	0.000
505	C	506	ASN	0	-0.071	-0.032	57.259	0.016	0.016	0.000	0.000	0.000	0.000
506	C	507	LEU	0	0.012	0.006	53.457	-0.019	-0.019	0.000	0.000	0.000	0.000
507	C	508	ARG	1	0.849	0.919	50.873	5.850	5.850	0.000	0.000	0.000	0.000
508	C	509	SER	0	-0.036	-0.042	47.936	-0.156	-0.156	0.000	0.000	0.000	0.000
509	C	510	ALA	0	0.003	0.030	45.192	0.100	0.100	0.000	0.000	0.000	0.000
510	C	511	ILE	0	-0.012	-0.013	47.187	0.045	0.045	0.000	0.000	0.000	0.000
511	C	512	ALA	0	0.026	0.022	46.275	-0.098	-0.098	0.000	0.000	0.000	0.000
512	C	513	VAL	0	-0.046	-0.026	48.397	0.145	0.145	0.000	0.000	0.000	0.000
513	C	514	VAL	0	-0.021	0.000	49.289	-0.131	-0.131	0.000	0.000	0.000	0.000
514	C	515	LYS	1	0.924	0.947	46.353	6.958	6.958	0.000	0.000	0.000	0.000
515	C	516	GLY	0	-0.005	0.001	49.557	-0.154	-0.154	0.000	0.000	0.000	0.000
516	C	517	CYS	0	-0.075	-0.022	51.215	-0.085	-0.085	0.000	0.000	0.000	0.000
517	C	518	ARG	1	0.804	0.900	52.776	5.709	5.709	0.000	0.000	0.000	0.000
518	C	519	THR	0	-0.035	-0.013	51.029	0.059	0.059	0.000	0.000	0.000	0.000
519	C	520	VAL	0	-0.047	0.009	47.917	-0.039	-0.039	0.000	0.000	0.000	0.000
520	C	521	GLN	0	-0.023	-0.019	50.061	0.210	0.210	0.000	0.000	0.000	0.000
521	C	522	LYS	1	0.798	0.896	49.129	6.261	6.261	0.000	0.000	0.000	0.000
522	C	523	ALA	0	-0.003	-0.018	48.228	-0.149	-0.149	0.000	0.000	0.000	0.000
523	C	524	ASP	-1	-0.853	-0.924	45.585	-6.901	-6.901	0.000	0.000	0.000	0.000
524	C	525	MET	0	-0.075	-0.020	44.471	-0.180	-0.180	0.000	0.000	0.000	0.000
525	C	526	VAL	0	0.077	0.037	38.262	-0.048	-0.048	0.000	0.000	0.000	0.000
526	C	527	HIS	0	-0.039	-0.020	35.545	0.185	0.185	0.000	0.000	0.000	0.000
527	C	528	ASN	0	-0.104	-0.060	40.809	0.101	0.101	0.000	0.000	0.000	0.000
528	C	529	SER	0	0.091	0.061	44.376	0.138	0.138	0.000	0.000	0.000	0.000
529	C	530	LEU	0	0.003	0.023	46.854	0.147	0.147	0.000	0.000	0.000	0.000
530	C	531	GLN	0	-0.030	-0.028	48.637	-0.008	-0.008	0.000	0.000	0.000	0.000
531	C	532	PRO	0	0.001	0.011	51.781	0.032	0.032	0.000	0.000	0.000	0.000
532	C	533	ASN	0	-0.029	-0.031	53.843	0.144	0.144	0.000	0.000	0.000	0.000
533	C	534	ILE	0	-0.039	-0.020	55.501	0.032	0.032	0.000	0.000	0.000	0.000
534	C	535	THR	0	-0.051	-0.025	58.131	0.112	0.112	0.000	0.000	0.000	0.000
535	C	536	VAL	0	0.019	-0.003	60.718	-0.088	-0.088	0.000	0.000	0.000	0.000
536	C	537	ASP	-1	-0.876	-0.906	63.136	-4.725	-4.725	0.000	0.000	0.000	0.000
537	C	538	ALA	0	0.031	0.002	66.212	-0.023	-0.023	0.000	0.000	0.000	0.000
538	C	539	GLN	0	-0.085	-0.048	69.004	0.065	0.065	0.000	0.000	0.000	0.000
539	C	540	THR	0	-0.026	-0.032	66.095	-0.006	-0.006	0.000	0.000	0.000	0.000
540	C	541	TYR	0	0.025	0.012	63.495	-0.063	-0.063	0.000	0.000	0.000	0.000
541	C	542	GLU	-1	-0.863	-0.913	61.462	-5.283	-5.283	0.000	0.000	0.000	0.000
542	C	543	VAL	0	0.029	0.021	56.593	0.041	0.041	0.000	0.000	0.000	0.000
543	C	544	ARG	1	0.817	0.885	58.359	5.211	5.211	0.000	0.000	0.000	0.000
544	C	545	VAL	0	0.010	0.009	53.770	0.033	0.033	0.000	0.000	0.000	0.000
545	C	546	ASP	-1	-0.856	-0.921	55.490	-5.796	-5.796	0.000	0.000	0.000	0.000
546	C	547	GLY	0	-0.042	-0.010	58.337	0.051	0.051	0.000	0.000	0.000	0.000
547	C	548	GLU	-1	-0.994	-0.990	53.304	-6.078	-6.078	0.000	0.000	0.000	0.000
548	C	549	LEU	0	-0.037	-0.022	57.593	0.020	0.020	0.000	0.000	0.000	0.000
549	C	550	ILE	0	-0.027	-0.008	52.579	-0.120	-0.120	0.000	0.000	0.000	0.000
550	C	551	THR	0	0.021	-0.004	53.827	0.071	0.071	0.000	0.000	0.000	0.000
551	C	552	SER	0	-0.056	-0.050	50.264	-0.147	-0.147	0.000	0.000	0.000	0.000
552	C	553	GLU	-1	-0.867	-0.942	51.155	-5.843	-5.843	0.000	0.000	0.000	0.000
553	C	554	PRO	0	-0.054	0.001	50.695	-0.148	-0.148	0.000	0.000	0.000	0.000
554	C	555	ALA	0	-0.053	-0.050	47.301	-0.060	-0.060	0.000	0.000	0.000	0.000
555	C	556	ASP	-1	-0.877	-0.942	48.425	-6.592	-6.592	0.000	0.000	0.000	0.000
556	C	557	VAL	0	-0.059	-0.030	43.763	-0.006	-0.006	0.000	0.000	0.000	0.000
557	C	558	LEU	0	-0.010	-0.007	43.501	-0.065	-0.065	0.000	0.000	0.000	0.000
558	C	559	PRO	0	-0.030	-0.005	38.025	0.001	0.001	0.000	0.000	0.000	0.000
559	C	560	MET	0	-0.056	-0.028	35.808	0.221	0.221	0.000	0.000	0.000	0.000
560	C	561	ALA	0	0.087	0.050	39.492	0.131	0.131	0.000	0.000	0.000	0.000
561	C	562	GLN	0	0.016	-0.013	41.701	-0.161	-0.161	0.000	0.000	0.000	0.000
562	C	563	ARG	1	0.829	0.917	35.601	8.401	8.401	0.000	0.000	0.000	0.000
563	C	564	TYR	0	-0.050	-0.032	33.744	-0.126	-0.126	0.000	0.000	0.000	0.000
564	C	565	PHE	0	-0.032	-0.018	39.238	-0.087	-0.087	0.000	0.000	0.000	0.000
565	C	566	LEU	0	-0.043	-0.019	42.663	-0.016	-0.016	0.000	0.000	0.000	0.000
566	C	567	PHE	-1	-0.903	-0.939	44.968	-6.576	-6.576	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)