FMO DATABASE

FMODB ID: QL6LY

Calculation Name: 4JA8-A-Xray547

Preferred Name: Isocitrate dehydrogenase [NADP], mitochondrial

Target Type: SINGLE PROTEIN

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea | calcium ion

Ligand 3-letter code: NDP | 1K9 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JA8

Chain ID: A

ChEMBL ID: CHEMBL3991501

UniProt ID: P48735

Base Structure: X-ray

Registration Date: 2025-10-05

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	-7336043.954703
FMO2-HF: Nuclear repulsion	7169932.591358
FMO2-HF: Total energy	-166111.363345
FMO2-MP2: Total energy	-166592.874646

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:41:ASP)

Summations of interaction energy for fragment #1(A:41:ASP)

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.
-73.186	-76.303	26.255	-11.451	-11.687	0.116

Interaction energy analysis for fragmet #1(A:41:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.003

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	43	ARG	1	0.821	0.918	1.749	-77.189	-80.668	26.244	-11.368	-11.397	0.114
4	A	44	ILE	0	0.020	0.012	3.793	-3.666	-3.566	0.012	-0.069	-0.043	0.002
36	A	76	ASP	-1	-0.875	-0.926	4.536	19.806	20.068	-0.001	-0.014	-0.247	0.000
5	A	45	LYS	1	0.928	0.974	6.700	-5.878	-5.878	0.000	0.000	0.000	0.000
6	A	46	VAL	0	0.009	0.002	7.895	-2.070	-2.070	0.000	0.000	0.000	0.000
7	A	47	ALA	0	-0.040	-0.009	11.100	0.365	0.365	0.000	0.000	0.000	0.000
8	A	48	LYS	1	0.915	0.953	13.639	-1.875	-1.875	0.000	0.000	0.000	0.000
9	A	49	PRO	0	-0.035	-0.023	15.002	0.369	0.369	0.000	0.000	0.000	0.000
10	A	50	VAL	0	0.014	0.022	16.489	-0.273	-0.273	0.000	0.000	0.000	0.000
11	A	51	VAL	0	-0.022	-0.001	17.926	0.240	0.240	0.000	0.000	0.000	0.000
12	A	52	GLU	-1	-0.774	-0.869	17.456	3.399	3.399	0.000	0.000	0.000	0.000
13	A	53	MET	0	-0.014	-0.003	20.280	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.739	-0.843	22.168	2.009	2.009	0.000	0.000	0.000	0.000
15	A	55	GLY	0	0.039	-0.007	23.901	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	56	ASP	-1	-0.769	-0.866	27.377	1.143	1.143	0.000	0.000	0.000	0.000
17	A	57	GLU	-1	-0.766	-0.833	29.337	0.910	0.910	0.000	0.000	0.000	0.000
18	A	58	MET	0	0.002	0.013	28.599	0.058	0.058	0.000	0.000	0.000	0.000
19	A	59	THR	0	-0.010	-0.011	26.853	0.038	0.038	0.000	0.000	0.000	0.000
20	A	60	ARG	1	0.804	0.871	24.297	-1.573	-1.573	0.000	0.000	0.000	0.000
21	A	61	ILE	0	-0.037	-0.016	23.761	0.141	0.141	0.000	0.000	0.000	0.000
22	A	62	ILE	0	0.002	-0.004	23.068	0.102	0.102	0.000	0.000	0.000	0.000
23	A	63	TRP	0	-0.008	-0.013	20.282	0.127	0.127	0.000	0.000	0.000	0.000
24	A	64	GLN	0	0.040	0.026	18.740	0.348	0.348	0.000	0.000	0.000	0.000
25	A	65	PHE	0	-0.005	-0.004	17.589	0.383	0.383	0.000	0.000	0.000	0.000
26	A	66	ILE	0	0.010	-0.002	16.562	0.294	0.294	0.000	0.000	0.000	0.000
27	A	67	LYS	1	0.869	0.930	14.616	-3.358	-3.358	0.000	0.000	0.000	0.000
28	A	68	GLU	-1	-0.858	-0.945	13.000	5.796	5.796	0.000	0.000	0.000	0.000
29	A	69	LYS	1	0.842	0.924	12.722	-2.855	-2.855	0.000	0.000	0.000	0.000
30	A	70	LEU	0	-0.003	0.010	13.132	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	71	ILE	0	-0.009	0.005	11.623	0.355	0.355	0.000	0.000	0.000	0.000
32	A	72	LEU	0	0.042	0.022	9.082	1.129	1.129	0.000	0.000	0.000	0.000
33	A	73	PRO	0	-0.054	-0.025	7.084	3.465	3.465	0.000	0.000	0.000	0.000
34	A	74	HIS	1	0.799	0.884	6.051	-3.594	-3.594	0.000	0.000	0.000	0.000
35	A	75	VAL	0	0.000	0.017	6.889	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	77	ILE	0	0.029	0.001	6.634	-2.647	-2.647	0.000	0.000	0.000	0.000
38	A	78	GLN	0	-0.034	-0.013	10.309	-0.412	-0.412	0.000	0.000	0.000	0.000
39	A	79	LEU	0	0.024	0.017	13.014	-0.565	-0.565	0.000	0.000	0.000	0.000
40	A	80	LYS	1	0.882	0.941	15.351	-3.050	-3.050	0.000	0.000	0.000	0.000
41	A	81	TYR	0	-0.049	-0.047	18.431	-0.162	-0.162	0.000	0.000	0.000	0.000
42	A	82	PHE	0	0.016	0.007	20.138	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.783	-0.851	23.924	1.613	1.613	0.000	0.000	0.000	0.000
44	A	84	LEU	0	0.035	0.023	25.699	-0.129	-0.129	0.000	0.000	0.000	0.000
45	A	85	GLY	0	0.042	0.025	28.045	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.065	-0.040	29.743	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	87	PRO	0	0.016	-0.005	31.675	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	88	ASN	0	0.013	0.007	28.411	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	89	ARG	1	0.810	0.913	31.179	-1.100	-1.100	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.784	-0.866	33.196	0.747	0.747	0.000	0.000	0.000	0.000
51	A	91	GLN	0	-0.006	0.001	30.510	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	92	THR	0	-0.061	-0.057	30.574	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	93	ASP	-1	-0.839	-0.921	34.032	0.772	0.772	0.000	0.000	0.000	0.000
54	A	94	ASP	-1	-0.877	-0.937	34.392	0.978	0.978	0.000	0.000	0.000	0.000
55	A	95	GLN	0	0.000	0.007	33.074	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	96	VAL	0	-0.002	0.012	27.624	0.055	0.055	0.000	0.000	0.000	0.000
57	A	97	THR	0	-0.026	-0.045	28.916	0.126	0.126	0.000	0.000	0.000	0.000
58	A	98	ILE	0	0.010	0.016	30.531	0.044	0.044	0.000	0.000	0.000	0.000
59	A	99	ASP	-1	-0.858	-0.939	28.643	1.206	1.206	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.046	-0.028	25.968	0.092	0.092	0.000	0.000	0.000	0.000
61	A	101	ALA	0	0.019	0.020	26.596	0.090	0.090	0.000	0.000	0.000	0.000
62	A	102	LEU	0	0.041	0.020	28.909	0.013	0.013	0.000	0.000	0.000	0.000
63	A	103	ALA	0	-0.034	-0.020	23.758	0.036	0.036	0.000	0.000	0.000	0.000
64	A	104	THR	0	-0.033	-0.042	24.491	0.141	0.141	0.000	0.000	0.000	0.000
65	A	105	GLN	0	-0.018	-0.009	25.763	0.022	0.022	0.000	0.000	0.000	0.000
66	A	106	LYS	1	0.883	0.963	23.531	-1.532	-1.532	0.000	0.000	0.000	0.000
67	A	107	TYR	0	-0.014	-0.035	20.530	0.075	0.075	0.000	0.000	0.000	0.000
68	A	108	SER	0	0.000	0.010	21.864	0.139	0.139	0.000	0.000	0.000	0.000
69	A	109	VAL	0	0.031	0.016	20.194	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	110	ALA	0	0.005	0.013	21.541	0.175	0.175	0.000	0.000	0.000	0.000
71	A	111	VAL	0	-0.020	0.002	18.648	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	112	LYS	1	0.826	0.910	22.064	-1.260	-1.260	0.000	0.000	0.000	0.000
73	A	113	CYS	0	-0.018	0.023	24.165	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	114	ALA	0	0.025	0.022	25.662	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	115	THR	0	0.027	-0.003	29.182	0.046	0.046	0.000	0.000	0.000	0.000
76	A	116	ILE	0	-0.037	-0.009	31.623	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	117	THR	0	0.028	0.005	35.184	0.027	0.027	0.000	0.000	0.000	0.000
78	A	118	PRO	0	-0.064	-0.032	37.611	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	119	ASP	-1	-0.782	-0.887	40.486	0.620	0.620	0.000	0.000	0.000	0.000
80	A	120	GLU	-1	-0.899	-0.968	44.035	0.493	0.493	0.000	0.000	0.000	0.000
81	A	121	ALA	0	0.000	0.012	44.698	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	122	ARG	1	0.749	0.838	36.633	-0.775	-0.775	0.000	0.000	0.000	0.000
83	A	123	VAL	0	0.000	-0.005	41.296	0.026	0.026	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.881	-0.939	43.528	0.540	0.540	0.000	0.000	0.000	0.000
85	A	125	GLU	-1	-0.759	-0.849	38.819	0.758	0.758	0.000	0.000	0.000	0.000
86	A	126	PHE	0	-0.083	-0.064	34.631	0.024	0.024	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.811	0.916	39.824	-0.558	-0.558	0.000	0.000	0.000	0.000
88	A	128	LEU	0	-0.037	0.005	38.232	0.009	0.009	0.000	0.000	0.000	0.000
89	A	129	LYS	1	0.826	0.909	38.046	-0.833	-0.833	0.000	0.000	0.000	0.000
90	A	130	LYS	1	0.904	0.942	41.976	-0.642	-0.642	0.000	0.000	0.000	0.000
91	A	131	MET	0	0.018	0.027	41.830	0.026	0.026	0.000	0.000	0.000	0.000
92	A	132	TRP	0	-0.052	-0.033	38.090	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	133	LYS	1	0.980	0.984	38.968	-0.662	-0.662	0.000	0.000	0.000	0.000
94	A	134	SER	0	0.048	0.027	36.928	0.061	0.061	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.049	0.010	32.023	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	136	ASN	0	0.034	0.003	32.173	0.086	0.086	0.000	0.000	0.000	0.000
97	A	137	GLY	0	0.030	0.031	33.576	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	138	THR	0	-0.014	-0.009	34.453	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	139	ILE	0	0.027	0.006	29.226	0.003	0.003	0.000	0.000	0.000	0.000
100	A	140	GLN	0	-0.032	-0.020	32.741	0.003	0.003	0.000	0.000	0.000	0.000
101	A	141	ASN	0	-0.037	-0.024	34.995	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.026	0.004	32.539	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	143	LEU	0	-0.040	-0.028	28.985	0.009	0.009	0.000	0.000	0.000	0.000
104	A	144	GLY	0	0.038	0.040	33.212	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	145	GLY	0	0.009	-0.012	34.479	0.048	0.048	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.033	-0.005	35.088	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	147	VAL	0	0.018	0.014	33.428	0.054	0.054	0.000	0.000	0.000	0.000
108	A	148	PHE	0	-0.007	-0.009	32.295	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	149	ARG	1	0.925	0.969	32.266	-0.698	-0.698	0.000	0.000	0.000	0.000
110	A	150	GLU	-1	-0.706	-0.814	29.234	0.879	0.879	0.000	0.000	0.000	0.000
111	A	151	PRO	0	0.006	0.025	30.854	0.073	0.073	0.000	0.000	0.000	0.000
112	A	152	ILE	0	-0.016	-0.006	26.388	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	153	ILE	0	-0.028	-0.009	30.146	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	154	CYS	0	-0.009	0.003	29.338	0.055	0.055	0.000	0.000	0.000	0.000
115	A	155	LYS	1	0.849	0.897	30.718	-0.466	-0.466	0.000	0.000	0.000	0.000
116	A	156	ASN	0	-0.009	-0.021	32.572	0.001	0.001	0.000	0.000	0.000	0.000
117	A	157	ILE	0	0.024	0.026	32.937	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	158	PRO	0	-0.009	-0.003	36.021	0.005	0.005	0.000	0.000	0.000	0.000
119	A	159	ARG	1	0.815	0.905	36.289	-0.418	-0.418	0.000	0.000	0.000	0.000
120	A	160	LEU	0	-0.020	-0.005	40.214	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	161	VAL	0	0.033	0.025	42.997	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.023	0.006	41.899	0.016	0.016	0.000	0.000	0.000	0.000
123	A	163	GLY	0	0.017	0.008	41.179	0.005	0.005	0.000	0.000	0.000	0.000
124	A	164	TRP	0	-0.020	-0.015	39.203	0.009	0.009	0.000	0.000	0.000	0.000
125	A	165	THR	0	-0.004	-0.006	37.326	0.021	0.021	0.000	0.000	0.000	0.000
126	A	166	LYS	1	0.838	0.924	34.446	-0.385	-0.385	0.000	0.000	0.000	0.000
127	A	167	PRO	0	0.030	0.014	31.493	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	168	ILE	0	0.004	0.020	34.758	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	169	THR	0	-0.036	-0.027	33.034	0.013	0.013	0.000	0.000	0.000	0.000
130	A	170	ILE	0	-0.005	0.002	35.956	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	171	GLY	0	0.050	0.022	36.866	0.053	0.053	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.787	0.882	37.879	-0.649	-0.649	0.000	0.000	0.000	0.000
133	A	173	HIS	0	0.008	-0.010	39.562	0.023	0.023	0.000	0.000	0.000	0.000
134	A	174	ALA	0	-0.024	-0.010	39.852	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	175	HIS	0	-0.039	-0.035	41.764	0.013	0.013	0.000	0.000	0.000	0.000
136	A	176	GLY	0	0.020	0.012	44.554	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	177	ASP	-1	-0.783	-0.892	48.352	0.444	0.444	0.000	0.000	0.000	0.000
138	A	178	GLN	0	0.044	-0.003	50.757	0.009	0.009	0.000	0.000	0.000	0.000
139	A	179	TYR	0	-0.083	-0.067	46.446	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	180	LYS	0	-0.039	0.006	44.612	0.014	0.014	0.000	0.000	0.000	0.000
141	A	181	ALA	0	-0.003	0.010	50.691	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	182	THR	0	-0.048	-0.030	54.317	0.006	0.006	0.000	0.000	0.000	0.000
143	A	183	ASP	-1	-0.928	-0.961	57.386	0.351	0.351	0.000	0.000	0.000	0.000
144	A	184	PHE	0	0.000	0.001	59.742	0.000	0.000	0.000	0.000	0.000	0.000
145	A	185	VAL	0	0.017	0.004	63.085	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	186	ALA	0	-0.008	0.008	65.933	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	187	ASP	-1	-0.796	-0.871	69.359	0.236	0.236	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.777	0.852	71.723	-0.233	-0.233	0.000	0.000	0.000	0.000
149	A	189	ALA	0	0.006	0.011	73.726	0.004	0.004	0.000	0.000	0.000	0.000
150	A	190	GLY	0	0.000	-0.009	74.581	0.000	0.000	0.000	0.000	0.000	0.000
151	A	191	THR	0	-0.036	-0.021	73.200	0.002	0.002	0.000	0.000	0.000	0.000
152	A	192	PHE	0	-0.003	0.010	63.616	0.004	0.004	0.000	0.000	0.000	0.000
153	A	193	LYS	1	0.890	0.915	68.643	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	194	MET	0	-0.020	-0.005	62.665	0.011	0.011	0.000	0.000	0.000	0.000
155	A	195	VAL	0	0.018	-0.006	64.700	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	196	PHE	0	-0.007	0.002	58.544	0.011	0.011	0.000	0.000	0.000	0.000
157	A	197	THR	0	0.046	0.007	62.882	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	198	PRO	0	-0.020	0.011	61.731	0.014	0.014	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.960	0.976	56.623	-0.334	-0.334	0.000	0.000	0.000	0.000
160	A	200	ASP	-1	-0.857	-0.918	61.005	0.271	0.271	0.000	0.000	0.000	0.000
161	A	201	GLY	0	-0.005	0.013	62.688	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	202	SER	0	-0.071	-0.047	64.148	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	203	GLY	0	0.004	-0.014	66.840	0.001	0.001	0.000	0.000	0.000	0.000
164	A	204	VAL	0	-0.003	-0.003	66.823	0.006	0.006	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.868	0.951	65.898	-0.245	-0.245	0.000	0.000	0.000	0.000
166	A	206	GLU	-1	-0.801	-0.881	66.877	0.238	0.238	0.000	0.000	0.000	0.000
167	A	207	TRP	0	-0.048	-0.043	63.481	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.877	-0.943	68.339	0.216	0.216	0.000	0.000	0.000	0.000
169	A	209	VAL	0	-0.072	-0.028	65.232	0.001	0.001	0.000	0.000	0.000	0.000
170	A	210	TYR	0	0.006	-0.009	68.285	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	211	ASN	0	0.042	0.038	70.777	0.004	0.004	0.000	0.000	0.000	0.000
172	A	212	PHE	0	-0.022	0.005	67.781	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	213	PRO	0	0.017	0.000	73.993	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	214	ALA	0	-0.018	-0.017	75.366	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	215	GLY	0	0.023	0.015	72.337	0.004	0.004	0.000	0.000	0.000	0.000
176	A	216	GLY	0	-0.004	-0.013	68.973	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	217	VAL	0	-0.013	-0.003	63.379	0.004	0.004	0.000	0.000	0.000	0.000
178	A	218	GLY	0	0.010	0.014	64.297	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	219	MET	0	-0.019	-0.011	57.239	0.014	0.014	0.000	0.000	0.000	0.000
180	A	220	GLY	0	-0.005	0.020	59.271	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	221	MET	0	-0.030	-0.021	53.939	0.015	0.015	0.000	0.000	0.000	0.000
182	A	222	TYR	0	0.005	0.010	49.918	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	223	ASN	0	0.038	0.002	47.574	0.031	0.031	0.000	0.000	0.000	0.000
184	A	224	THR	0	0.040	0.010	47.176	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	225	ASP	-1	-0.750	-0.864	47.791	0.398	0.398	0.000	0.000	0.000	0.000
186	A	226	GLU	-1	-0.942	-0.950	43.826	0.542	0.542	0.000	0.000	0.000	0.000
187	A	227	SER	0	0.054	0.029	43.276	0.033	0.033	0.000	0.000	0.000	0.000
188	A	228	ILE	0	-0.010	-0.005	43.134	0.023	0.023	0.000	0.000	0.000	0.000
189	A	229	SER	0	-0.004	-0.025	43.884	0.003	0.003	0.000	0.000	0.000	0.000
190	A	230	GLY	0	-0.021	-0.007	39.934	0.015	0.015	0.000	0.000	0.000	0.000
191	A	231	PHE	0	0.018	0.005	38.961	0.027	0.027	0.000	0.000	0.000	0.000
192	A	232	ALA	0	0.032	0.018	39.642	0.018	0.018	0.000	0.000	0.000	0.000
193	A	233	HIS	0	0.035	0.029	37.726	0.019	0.019	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.008	-0.002	34.993	0.005	0.005	0.000	0.000	0.000	0.000
195	A	235	CYS	0	-0.074	-0.034	35.169	0.031	0.031	0.000	0.000	0.000	0.000
196	A	236	PHE	0	-0.003	-0.006	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	237	GLN	0	-0.017	-0.028	32.771	0.048	0.048	0.000	0.000	0.000	0.000
198	A	238	TYR	0	-0.017	-0.023	29.341	0.055	0.055	0.000	0.000	0.000	0.000
199	A	239	ALA	0	0.002	0.001	32.611	0.011	0.011	0.000	0.000	0.000	0.000
200	A	240	ILE	0	0.010	0.006	32.604	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	241	GLN	0	-0.064	-0.027	26.742	0.000	0.000	0.000	0.000	0.000	0.000
202	A	242	LYS	1	0.787	0.882	28.427	-0.873	-0.873	0.000	0.000	0.000	0.000
203	A	243	LYS	1	0.904	0.973	29.084	-0.651	-0.651	0.000	0.000	0.000	0.000
204	A	244	TRP	0	-0.011	-0.006	31.801	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	245	PRO	0	0.003	0.008	36.217	0.012	0.012	0.000	0.000	0.000	0.000
206	A	246	LEU	0	-0.026	0.000	38.807	0.028	0.028	0.000	0.000	0.000	0.000
207	A	247	TYR	0	0.037	0.021	40.887	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	248	MET	0	-0.052	-0.003	43.182	0.024	0.024	0.000	0.000	0.000	0.000
209	A	249	SER	0	-0.006	0.018	45.568	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.007	-0.020	48.287	0.008	0.008	0.000	0.000	0.000	0.000
211	A	251	LYS	1	0.895	0.922	51.389	-0.304	-0.304	0.000	0.000	0.000	0.000
212	A	252	ASN	0	0.058	0.021	54.643	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	253	THR	0	0.017	0.011	56.415	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	254	ILE	0	-0.009	0.003	58.965	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.021	0.013	55.478	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	256	LYS	1	0.886	0.924	57.497	-0.235	-0.235	0.000	0.000	0.000	0.000
217	A	257	ALA	0	0.029	0.020	58.339	0.003	0.003	0.000	0.000	0.000	0.000
218	A	258	TYR	0	-0.052	-0.042	52.151	0.001	0.001	0.000	0.000	0.000	0.000
219	A	259	ASP	-1	-0.712	-0.863	52.897	0.380	0.380	0.000	0.000	0.000	0.000
220	A	260	GLY	0	-0.015	0.002	53.025	0.005	0.005	0.000	0.000	0.000	0.000
221	A	261	ARG	1	0.854	0.916	52.002	-0.354	-0.354	0.000	0.000	0.000	0.000
222	A	262	PHE	0	0.024	0.004	46.776	0.010	0.010	0.000	0.000	0.000	0.000
223	A	263	LYS	1	0.831	0.905	48.832	-0.290	-0.290	0.000	0.000	0.000	0.000
224	A	264	ASP	-1	-0.867	-0.937	50.052	0.309	0.309	0.000	0.000	0.000	0.000
225	A	265	ILE	0	0.004	0.022	46.383	0.002	0.002	0.000	0.000	0.000	0.000
226	A	266	PHE	0	0.014	0.001	42.346	0.016	0.016	0.000	0.000	0.000	0.000
227	A	267	GLN	0	0.013	0.018	46.101	0.004	0.004	0.000	0.000	0.000	0.000
228	A	268	GLU	-1	-0.887	-0.953	48.257	0.345	0.345	0.000	0.000	0.000	0.000
229	A	269	ILE	0	-0.057	-0.021	42.384	0.000	0.000	0.000	0.000	0.000	0.000
230	A	270	PHE	0	0.021	0.003	42.225	0.006	0.006	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.861	-0.915	44.338	0.298	0.298	0.000	0.000	0.000	0.000
232	A	272	LYS	1	0.930	0.974	45.043	-0.370	-0.370	0.000	0.000	0.000	0.000
233	A	273	HIS	0	-0.051	-0.024	40.520	0.004	0.004	0.000	0.000	0.000	0.000
234	A	274	TYR	0	0.012	-0.015	36.671	0.021	0.021	0.000	0.000	0.000	0.000
235	A	275	LYS	1	0.831	0.899	40.476	-0.303	-0.303	0.000	0.000	0.000	0.000
236	A	276	THR	0	0.024	0.006	41.059	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	277	ASP	-1	-0.866	-0.932	36.363	0.450	0.450	0.000	0.000	0.000	0.000
238	A	278	PHE	0	-0.046	-0.022	37.597	0.015	0.015	0.000	0.000	0.000	0.000
239	A	279	ASP	-1	-0.878	-0.930	39.696	0.254	0.254	0.000	0.000	0.000	0.000
240	A	280	LYS	1	0.927	0.970	33.873	-0.408	-0.408	0.000	0.000	0.000	0.000
241	A	281	ASN	0	-0.103	-0.086	33.709	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	282	LYS	1	0.875	0.954	36.797	-0.252	-0.252	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.033	0.011	36.514	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	284	TRP	0	0.037	-0.003	40.322	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	285	TYR	0	0.016	-0.008	42.328	0.023	0.023	0.000	0.000	0.000	0.000
246	A	286	GLU	-1	-0.867	-0.932	44.032	0.277	0.277	0.000	0.000	0.000	0.000
247	A	287	HIS	0	0.029	0.039	46.580	0.028	0.028	0.000	0.000	0.000	0.000
248	A	288	ARG	1	0.816	0.893	48.570	-0.328	-0.328	0.000	0.000	0.000	0.000
249	A	289	LEU	0	0.009	0.023	50.646	0.011	0.011	0.000	0.000	0.000	0.000
250	A	290	ILE	0	0.028	-0.005	48.821	0.004	0.004	0.000	0.000	0.000	0.000
251	A	291	ASP	-1	-0.832	-0.904	51.260	0.303	0.303	0.000	0.000	0.000	0.000
252	A	292	ASP	-1	-0.866	-0.938	52.613	0.276	0.276	0.000	0.000	0.000	0.000
253	A	293	MET	0	-0.064	-0.017	44.130	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	294	VAL	0	0.010	0.000	48.062	0.011	0.011	0.000	0.000	0.000	0.000
255	A	295	ALA	0	0.003	0.006	49.233	0.000	0.000	0.000	0.000	0.000	0.000
256	A	296	GLN	0	-0.022	-0.014	45.800	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	297	VAL	0	0.002	0.000	43.661	0.001	0.001	0.000	0.000	0.000	0.000
258	A	298	LEU	0	0.010	0.016	45.256	0.006	0.006	0.000	0.000	0.000	0.000
259	A	299	LYS	1	0.927	0.972	47.603	-0.257	-0.257	0.000	0.000	0.000	0.000
260	A	300	SER	0	-0.036	-0.010	43.452	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	301	SER	0	0.020	0.004	41.203	0.004	0.004	0.000	0.000	0.000	0.000
262	A	302	GLY	0	0.025	0.008	38.741	0.016	0.016	0.000	0.000	0.000	0.000
263	A	303	GLY	0	-0.056	-0.037	35.913	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	304	PHE	0	-0.017	-0.011	36.980	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	305	VAL	0	0.010	0.004	35.177	0.031	0.031	0.000	0.000	0.000	0.000
266	A	306	TRP	0	0.022	-0.021	37.922	-0.037	-0.037	0.000	0.000	0.000	0.000
267	A	307	ALA	0	0.015	0.012	40.280	0.030	0.030	0.000	0.000	0.000	0.000
268	A	308	CYS	0	-0.051	-0.012	41.714	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	309	LYS	1	0.883	0.928	43.387	-0.383	-0.383	0.000	0.000	0.000	0.000
270	A	310	ASN	0	0.027	0.014	44.405	0.028	0.028	0.000	0.000	0.000	0.000
271	A	311	TYR	0	0.025	0.024	45.209	0.014	0.014	0.000	0.000	0.000	0.000
272	A	312	ASP	-1	-0.878	-0.952	47.003	0.424	0.424	0.000	0.000	0.000	0.000
273	A	313	GLY	0	0.028	-0.010	43.002	0.004	0.004	0.000	0.000	0.000	0.000
274	A	314	ASP	-1	-0.814	-0.844	42.080	0.606	0.606	0.000	0.000	0.000	0.000
275	A	315	VAL	0	0.074	0.031	43.316	0.014	0.014	0.000	0.000	0.000	0.000
276	A	316	GLN	0	-0.006	-0.011	42.616	0.003	0.003	0.000	0.000	0.000	0.000
277	A	317	SER	0	-0.028	-0.034	39.206	0.029	0.029	0.000	0.000	0.000	0.000
278	A	318	ASP	-1	-0.916	-0.947	39.556	0.619	0.619	0.000	0.000	0.000	0.000
279	A	319	ILE	0	-0.044	-0.025	41.922	0.000	0.000	0.000	0.000	0.000	0.000
280	A	320	LEU	0	-0.008	-0.012	38.928	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	321	ALA	0	-0.028	-0.012	37.298	0.024	0.024	0.000	0.000	0.000	0.000
282	A	322	GLN	0	-0.009	-0.002	38.026	0.018	0.018	0.000	0.000	0.000	0.000
283	A	323	GLY	0	-0.019	-0.007	40.439	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	324	PHE	0	0.010	-0.017	35.354	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	325	GLY	0	0.035	0.038	35.702	0.033	0.033	0.000	0.000	0.000	0.000
286	A	326	SER	0	-0.014	-0.052	33.503	0.008	0.008	0.000	0.000	0.000	0.000
287	A	327	LEU	0	0.047	0.019	33.876	0.035	0.035	0.000	0.000	0.000	0.000
288	A	328	GLY	0	-0.012	-0.001	30.285	0.061	0.061	0.000	0.000	0.000	0.000
289	A	329	LEU	0	-0.011	-0.007	28.957	0.079	0.079	0.000	0.000	0.000	0.000
290	A	330	MET	0	-0.023	0.010	30.543	0.004	0.004	0.000	0.000	0.000	0.000
291	A	331	THR	0	-0.021	-0.015	26.650	0.078	0.078	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.040	-0.055	28.648	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	333	VAL	0	-0.007	-0.008	27.238	0.124	0.124	0.000	0.000	0.000	0.000
294	A	334	LEU	0	0.015	0.037	29.388	-0.090	-0.090	0.000	0.000	0.000	0.000
295	A	335	VAL	0	0.001	-0.013	29.574	0.092	0.092	0.000	0.000	0.000	0.000
296	A	336	CYS	0	-0.004	0.003	30.951	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	337	PRO	0	0.019	0.011	32.751	0.006	0.006	0.000	0.000	0.000	0.000
298	A	338	ASP	-1	-0.754	-0.849	30.432	1.025	1.025	0.000	0.000	0.000	0.000
299	A	339	GLY	0	-0.001	0.009	31.068	0.007	0.007	0.000	0.000	0.000	0.000
300	A	340	LYS	1	0.812	0.903	26.153	-0.994	-0.994	0.000	0.000	0.000	0.000
301	A	341	THR	0	-0.016	-0.031	26.078	0.178	0.178	0.000	0.000	0.000	0.000
302	A	342	ILE	0	-0.026	-0.011	23.443	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	343	GLU	0	-0.061	-0.061	25.632	0.116	0.116	0.000	0.000	0.000	0.000
304	A	344	ALA	0	-0.002	0.013	23.401	-0.126	-0.126	0.000	0.000	0.000	0.000
305	A	345	GLU	-1	-0.803	-0.870	24.704	1.347	1.347	0.000	0.000	0.000	0.000
306	A	346	ALA	0	0.040	0.021	26.568	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	347	ALA	0	-0.032	-0.021	28.084	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	348	HIS	0	-0.068	-0.029	28.502	-0.038	-0.038	0.000	0.000	0.000	0.000
309	A	349	GLY	0	0.060	0.023	31.696	0.047	0.047	0.000	0.000	0.000	0.000
310	A	350	THR	0	-0.005	-0.029	31.089	0.019	0.019	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.008	-0.002	31.082	0.006	0.006	0.000	0.000	0.000	0.000
312	A	352	THR	0	0.015	-0.011	33.604	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	353	ARG	1	0.921	0.951	35.830	-0.633	-0.633	0.000	0.000	0.000	0.000
314	A	354	HIS	0	-0.022	-0.021	32.637	-0.085	-0.085	0.000	0.000	0.000	0.000
315	A	355	TYR	0	0.058	0.031	30.787	0.010	0.010	0.000	0.000	0.000	0.000
316	A	356	ARG	1	0.814	0.878	33.834	-0.751	-0.751	0.000	0.000	0.000	0.000
317	A	357	GLU	-1	-0.809	-0.880	36.282	0.520	0.520	0.000	0.000	0.000	0.000
318	A	358	HIS	0	0.055	0.020	28.182	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	359	GLN	0	0.013	-0.002	33.480	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	360	LYS	1	0.828	0.926	35.197	-0.585	-0.585	0.000	0.000	0.000	0.000
321	A	361	GLY	0	0.027	0.024	33.915	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	362	ARG	1	0.815	0.898	34.996	-0.533	-0.533	0.000	0.000	0.000	0.000
323	A	363	PRO	0	0.005	-0.007	34.052	0.046	0.046	0.000	0.000	0.000	0.000
324	A	364	THR	0	0.002	0.013	31.054	0.013	0.013	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.021	-0.024	30.967	0.004	0.004	0.000	0.000	0.000	0.000
326	A	366	THR	0	-0.004	-0.006	28.961	-0.063	-0.063	0.000	0.000	0.000	0.000
327	A	367	ASN	0	0.022	0.011	28.136	0.141	0.141	0.000	0.000	0.000	0.000
328	A	368	PRO	0	0.027	0.015	23.393	0.019	0.019	0.000	0.000	0.000	0.000
329	A	369	ILE	0	0.021	0.017	24.125	0.145	0.145	0.000	0.000	0.000	0.000
330	A	370	ALA	0	0.024	0.012	24.266	0.115	0.115	0.000	0.000	0.000	0.000
331	A	371	SER	0	-0.013	-0.014	23.799	0.055	0.055	0.000	0.000	0.000	0.000
332	A	372	ILE	0	-0.018	-0.015	18.937	0.203	0.203	0.000	0.000	0.000	0.000
333	A	373	PHE	0	0.029	-0.006	20.268	0.188	0.188	0.000	0.000	0.000	0.000
334	A	374	ALA	0	-0.041	0.009	22.516	0.003	0.003	0.000	0.000	0.000	0.000
335	A	375	TRP	0	-0.001	-0.011	15.005	0.333	0.333	0.000	0.000	0.000	0.000
336	A	376	THR	0	-0.056	-0.064	17.531	0.223	0.223	0.000	0.000	0.000	0.000
337	A	377	ARG	1	0.904	0.937	18.817	-1.199	-1.199	0.000	0.000	0.000	0.000
338	A	378	GLY	0	0.029	0.015	20.035	-0.084	-0.084	0.000	0.000	0.000	0.000
339	A	379	LEU	0	-0.025	-0.026	13.302	0.124	0.124	0.000	0.000	0.000	0.000
340	A	380	GLU	-1	-0.837	-0.912	16.921	1.445	1.445	0.000	0.000	0.000	0.000
341	A	381	HIS	0	-0.028	-0.027	19.105	-0.172	-0.172	0.000	0.000	0.000	0.000
342	A	382	ARG	1	0.814	0.892	15.714	-2.673	-2.673	0.000	0.000	0.000	0.000
343	A	383	GLY	0	0.006	0.000	17.016	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	384	LYS	1	0.880	0.946	17.696	-1.401	-1.401	0.000	0.000	0.000	0.000
345	A	385	LEU	0	-0.066	-0.029	20.848	-0.164	-0.164	0.000	0.000	0.000	0.000
346	A	386	ASP	-1	-0.833	-0.919	16.305	2.601	2.601	0.000	0.000	0.000	0.000
347	A	387	GLY	0	0.013	0.020	18.297	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	388	ASN	0	-0.047	-0.015	11.675	-0.426	-0.426	0.000	0.000	0.000	0.000
349	A	389	GLN	0	0.068	0.011	16.069	0.134	0.134	0.000	0.000	0.000	0.000
350	A	390	ASP	-1	-0.858	-0.918	11.320	1.064	1.064	0.000	0.000	0.000	0.000
351	A	391	LEU	0	-0.062	-0.034	11.532	0.359	0.359	0.000	0.000	0.000	0.000
352	A	392	ILE	0	0.011	0.014	13.486	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	393	ARG	1	0.946	0.978	15.198	-0.762	-0.762	0.000	0.000	0.000	0.000
354	A	394	PHE	0	-0.010	-0.008	11.730	0.043	0.043	0.000	0.000	0.000	0.000
355	A	395	ALA	0	0.000	0.005	14.041	-0.063	-0.063	0.000	0.000	0.000	0.000
356	A	396	GLN	0	0.003	-0.020	16.824	-0.232	-0.232	0.000	0.000	0.000	0.000
357	A	397	MET	0	-0.056	-0.014	14.855	-0.112	-0.112	0.000	0.000	0.000	0.000
358	A	398	LEU	0	0.012	0.006	15.287	-0.151	-0.151	0.000	0.000	0.000	0.000
359	A	399	GLU	-1	-0.819	-0.877	17.798	1.340	1.340	0.000	0.000	0.000	0.000
360	A	400	LYS	1	0.805	0.885	20.917	-0.677	-0.677	0.000	0.000	0.000	0.000
361	A	401	VAL	0	0.003	0.001	17.888	-0.126	-0.126	0.000	0.000	0.000	0.000
362	A	402	CYS	0	-0.058	-0.009	20.807	-0.063	-0.063	0.000	0.000	0.000	0.000
363	A	403	VAL	0	0.020	0.007	23.203	-0.095	-0.095	0.000	0.000	0.000	0.000
364	A	404	GLU	-1	-0.812	-0.902	23.301	0.448	0.448	0.000	0.000	0.000	0.000
365	A	405	THR	0	-0.044	-0.024	22.964	-0.083	-0.083	0.000	0.000	0.000	0.000
366	A	406	VAL	0	0.038	0.025	25.596	-0.062	-0.062	0.000	0.000	0.000	0.000
367	A	407	GLU	-1	-0.821	-0.892	28.766	0.432	0.432	0.000	0.000	0.000	0.000
368	A	408	SER	0	-0.097	-0.050	27.852	-0.059	-0.059	0.000	0.000	0.000	0.000
369	A	409	GLY	0	0.019	0.007	29.962	-0.046	-0.046	0.000	0.000	0.000	0.000
370	A	410	ALA	0	-0.013	0.009	27.336	0.003	0.003	0.000	0.000	0.000	0.000
371	A	411	MET	0	-0.009	-0.006	28.410	0.070	0.070	0.000	0.000	0.000	0.000
372	A	412	THR	0	0.008	-0.010	28.710	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	413	LYS	1	0.947	0.963	31.436	-0.529	-0.529	0.000	0.000	0.000	0.000
374	A	414	ASP	-1	-0.754	-0.826	32.766	0.737	0.737	0.000	0.000	0.000	0.000
375	A	415	LEU	0	0.022	0.019	30.083	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	416	ALA	0	0.065	0.026	34.508	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	417	GLY	0	-0.035	-0.026	36.500	-0.039	-0.039	0.000	0.000	0.000	0.000
378	A	418	CYS	0	-0.088	-0.039	37.361	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	419	ILE	0	-0.032	-0.003	35.726	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	420	HIS	0	0.029	0.008	37.801	-0.039	-0.039	0.000	0.000	0.000	0.000
381	A	421	GLY	0	0.065	0.052	41.968	-0.023	-0.023	0.000	0.000	0.000	0.000
382	A	422	LEU	0	-0.023	-0.041	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	423	SER	0	-0.064	-0.024	42.618	0.012	0.012	0.000	0.000	0.000	0.000
384	A	424	ASN	0	-0.034	-0.021	44.246	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	425	VAL	0	-0.044	0.004	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	426	LYS	1	0.942	0.958	39.894	-0.267	-0.267	0.000	0.000	0.000	0.000
387	A	427	LEU	0	-0.024	-0.021	33.244	0.011	0.011	0.000	0.000	0.000	0.000
388	A	428	ASN	0	-0.040	-0.037	32.733	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	429	GLU	-1	-0.939	-0.952	35.092	0.240	0.240	0.000	0.000	0.000	0.000
390	A	430	HIS	0	0.061	0.034	36.735	0.017	0.017	0.000	0.000	0.000	0.000
391	A	431	PHE	0	-0.052	-0.023	33.276	0.031	0.031	0.000	0.000	0.000	0.000
392	A	432	LEU	0	0.079	0.052	27.558	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	433	ASN	0	0.009	0.015	28.572	0.091	0.091	0.000	0.000	0.000	0.000
394	A	434	THR	0	0.015	-0.028	26.125	0.016	0.016	0.000	0.000	0.000	0.000
395	A	435	THR	0	0.000	0.016	23.850	0.119	0.119	0.000	0.000	0.000	0.000
396	A	436	ASP	-1	-0.807	-0.906	23.942	0.757	0.757	0.000	0.000	0.000	0.000
397	A	437	PHE	0	-0.026	0.000	24.602	0.006	0.006	0.000	0.000	0.000	0.000
398	A	438	LEU	0	0.011	0.004	20.755	0.045	0.045	0.000	0.000	0.000	0.000
399	A	439	ASP	-1	-0.832	-0.931	19.961	1.450	1.450	0.000	0.000	0.000	0.000
400	A	440	THR	0	-0.057	-0.026	20.302	-0.073	-0.073	0.000	0.000	0.000	0.000
401	A	441	ILE	0	-0.024	-0.011	18.734	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	442	LYS	1	0.879	0.925	13.519	-2.068	-2.068	0.000	0.000	0.000	0.000
403	A	443	SER	0	-0.044	-0.035	16.155	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	444	ASN	0	-0.021	-0.012	18.116	-0.284	-0.284	0.000	0.000	0.000	0.000
405	A	445	LEU	0	0.013	0.020	13.177	-0.128	-0.128	0.000	0.000	0.000	0.000
406	A	446	ASP	-1	-0.821	-0.905	12.114	2.488	2.488	0.000	0.000	0.000	0.000
407	A	447	ARG	1	0.900	0.944	13.943	-0.757	-0.757	0.000	0.000	0.000	0.000
408	A	448	ALA	0	-0.042	-0.008	16.350	-0.283	-0.283	0.000	0.000	0.000	0.000
409	A	449	LEU	0	0.034	-0.003	9.961	-0.133	-0.133	0.000	0.000	0.000	0.000
410	A	450	GLY	0	-0.033	-0.008	12.258	-0.513	-0.513	0.000	0.000	0.000	0.000
411	A	451	ARG	1	0.952	0.969	13.257	-0.267	-0.267	0.000	0.000	0.000	0.000
412	A	452	GLN	0	-0.014	-0.010	11.712	0.007	0.007	0.000	0.000	0.000	0.000
413	A	453	HIS	0	-0.009	-0.033	8.039	-1.508	-1.508	0.000	0.000	0.000	0.000
414	A	454	HIS	0	-0.033	0.000	11.255	-0.913	-0.913	0.000	0.000	0.000	0.000
415	A	455	HIS	0	-0.076	-0.040	13.871	-0.123	-0.123	0.000	0.000	0.000	0.000
416	A	456	HIS	-1	-0.931	-0.937	10.359	-2.647	-2.647	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)