FMO DATABASE

FMODB ID: 4326N

Calculation Name: 4P1W-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1W

Chain ID: C

ChEMBL ID:

UniProt ID: C5DF24

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4820065.824981
FMO2-HF: Nuclear repulsion	4656414.078457
FMO2-HF: Total energy	-163651.746523
FMO2-MP2: Total energy	-164129.156762

3D Structure

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:ASN)

Summations of interaction energy for fragment #1(C:2:ASN)

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.
-15.896	-17.34	17.837	-6.644	-9.751	0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / 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	C	4	ALA	0	-0.003	-0.012	1.919	-4.328	-7.060	15.265	-6.073	-6.460	0.041
4	C	5	VAL	0	-0.066	-0.063	1.988	-4.010	-3.378	2.571	-0.439	-2.765	0.001
5	C	6	ILE	0	0.074	0.065	3.923	-0.879	-0.438	0.003	-0.113	-0.331	0.000
6	C	7	GLU	-1	-0.794	-0.881	5.593	0.873	0.873	0.000	0.000	0.000	0.000
7	C	8	LYS	1	0.840	0.932	4.630	-4.872	-4.773	-0.001	-0.002	-0.096	0.000
8	C	9	LEU	0	0.046	0.032	6.212	-0.096	-0.096	0.000	0.000	0.000	0.000
9	C	10	LEU	0	-0.004	0.005	9.325	0.041	0.041	0.000	0.000	0.000	0.000
10	C	11	GLU	-1	-0.807	-0.872	11.631	0.587	0.587	0.000	0.000	0.000	0.000
11	C	12	ASN	0	-0.018	-0.016	12.587	0.024	0.024	0.000	0.000	0.000	0.000
12	C	13	SER	0	0.016	0.002	13.495	-0.046	-0.046	0.000	0.000	0.000	0.000
13	C	14	ARG	1	0.865	0.900	14.446	-0.392	-0.392	0.000	0.000	0.000	0.000
14	C	15	LYS	1	0.847	0.950	17.029	-0.265	-0.265	0.000	0.000	0.000	0.000
15	C	16	PHE	0	-0.006	-0.007	17.844	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	17	LEU	0	0.023	0.044	19.576	-0.009	-0.009	0.000	0.000	0.000	0.000
17	C	18	THR	0	-0.061	-0.047	21.277	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	19	GLY	0	-0.026	-0.018	22.743	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.042	0.017	23.923	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	21	LYS	1	0.956	0.972	24.856	-0.050	-0.050	0.000	0.000	0.000	0.000
21	C	22	LEU	0	-0.024	0.000	27.648	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	23	ILE	0	0.032	0.026	28.285	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	24	CYS	0	-0.006	0.001	28.608	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.057	-0.032	31.348	0.000	0.000	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.928	-0.951	33.310	0.061	0.061	0.000	0.000	0.000	0.000
26	C	27	SER	0	0.029	0.012	34.400	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	28	ASN	0	0.001	-0.013	33.494	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	29	ASP	-1	-0.943	-0.938	36.902	0.030	0.030	0.000	0.000	0.000	0.000
29	C	30	HIS	0	0.028	0.008	39.266	-0.006	-0.006	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.032	0.016	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	32	THR	0	-0.038	-0.013	39.666	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	33	THR	0	0.011	0.007	42.482	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	34	THR	0	0.004	-0.006	44.608	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.813	0.889	42.333	0.021	0.021	0.000	0.000	0.000	0.000
35	C	36	LEU	0	-0.052	-0.016	46.372	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	37	ARG	1	0.872	0.935	48.646	-0.017	-0.017	0.000	0.000	0.000	0.000
37	C	38	ILE	0	0.044	0.027	48.069	0.000	0.000	0.000	0.000	0.000	0.000
38	C	39	ARG	1	0.956	0.987	50.257	0.006	0.006	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.959	-0.988	52.142	0.001	0.001	0.000	0.000	0.000	0.000
40	C	41	TRP	0	-0.023	-0.020	54.365	0.000	0.000	0.000	0.000	0.000	0.000
41	C	42	GLN	0	-0.001	-0.008	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.912	0.958	53.072	0.007	0.007	0.000	0.000	0.000	0.000
43	C	44	PHE	0	-0.032	-0.006	58.360	0.000	0.000	0.000	0.000	0.000	0.000
44	C	45	GLN	0	0.024	0.022	60.105	0.000	0.000	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.033	0.014	61.038	0.000	0.000	0.000	0.000	0.000	0.000
46	C	47	LYS	1	0.953	0.963	60.307	0.003	0.003	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.021	0.009	64.388	0.001	0.001	0.000	0.000	0.000	0.000
48	C	49	HIS	0	0.077	0.036	65.850	0.000	0.000	0.000	0.000	0.000	0.000
49	C	50	PHE	0	-0.009	-0.010	66.854	0.000	0.000	0.000	0.000	0.000	0.000
50	C	51	VAL	0	-0.021	-0.024	68.428	0.000	0.000	0.000	0.000	0.000	0.000
51	C	52	LEU	0	-0.023	-0.015	69.993	0.001	0.001	0.000	0.000	0.000	0.000
52	C	53	ASP	-1	-0.892	-0.926	71.740	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	54	CYS	0	-0.032	-0.027	72.305	0.000	0.000	0.000	0.000	0.000	0.000
54	C	55	ILE	0	-0.004	0.007	73.483	0.001	0.001	0.000	0.000	0.000	0.000
55	C	56	GLN	0	-0.007	0.004	76.338	0.000	0.000	0.000	0.000	0.000	0.000
56	C	57	GLN	0	-0.024	-0.025	77.617	0.000	0.000	0.000	0.000	0.000	0.000
57	C	58	GLN	0	0.038	0.038	79.007	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	59	THR	0	-0.039	-0.041	80.314	0.001	0.001	0.000	0.000	0.000	0.000
59	C	60	LYS	1	0.930	0.975	82.297	0.007	0.007	0.000	0.000	0.000	0.000
60	C	61	PHE	0	0.028	0.021	83.461	0.000	0.000	0.000	0.000	0.000	0.000
61	C	62	LEU	0	0.009	0.011	85.002	0.000	0.000	0.000	0.000	0.000	0.000
62	C	63	SER	0	-0.029	-0.031	86.667	0.000	0.000	0.000	0.000	0.000	0.000
63	C	64	GLU	-1	-0.873	-0.979	87.274	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	65	ILE	0	-0.048	0.000	87.206	0.000	0.000	0.000	0.000	0.000	0.000
65	C	66	LEU	0	0.041	0.015	88.033	0.000	0.000	0.000	0.000	0.000	0.000
66	C	67	LEU	0	-0.013	-0.012	90.486	0.000	0.000	0.000	0.000	0.000	0.000
67	C	68	ARG	1	0.875	0.962	90.699	0.003	0.003	0.000	0.000	0.000	0.000
68	C	69	GLU	-1	-0.890	-0.935	92.858	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	70	GLY	0	-0.036	-0.025	93.567	0.000	0.000	0.000	0.000	0.000	0.000
70	C	71	ILE	0	-0.010	-0.004	94.949	0.000	0.000	0.000	0.000	0.000	0.000
71	C	72	GLY	0	-0.011	-0.004	96.765	0.000	0.000	0.000	0.000	0.000	0.000
72	C	73	ARG	1	0.885	0.922	97.174	0.005	0.005	0.000	0.000	0.000	0.000
73	C	74	ASN	0	0.030	0.000	96.102	0.000	0.000	0.000	0.000	0.000	0.000
74	C	75	LEU	0	-0.015	0.001	98.157	0.000	0.000	0.000	0.000	0.000	0.000
75	C	76	ILE	0	-0.055	-0.021	100.680	0.000	0.000	0.000	0.000	0.000	0.000
76	C	77	GLU	-1	-0.945	-0.976	101.629	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	78	GLU	-1	-0.841	-0.893	102.149	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	79	GLU	-1	-0.835	-0.918	103.392	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	80	TRP	0	0.015	-0.006	100.480	0.000	0.000	0.000	0.000	0.000	0.000
80	C	81	SER	0	-0.006	-0.005	106.535	0.000	0.000	0.000	0.000	0.000	0.000
81	C	82	GLN	0	0.039	0.017	108.197	0.000	0.000	0.000	0.000	0.000	0.000
82	C	83	THR	0	-0.041	-0.014	107.688	0.000	0.000	0.000	0.000	0.000	0.000
83	C	84	VAL	0	-0.013	-0.014	108.249	0.000	0.000	0.000	0.000	0.000	0.000
84	C	85	LEU	0	-0.024	-0.019	109.760	0.000	0.000	0.000	0.000	0.000	0.000
85	C	86	VAL	0	-0.029	-0.005	112.870	0.000	0.000	0.000	0.000	0.000	0.000
86	C	87	ARG	1	0.870	0.950	111.692	0.003	0.003	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.018	-0.002	112.430	0.000	0.000	0.000	0.000	0.000	0.000
88	C	89	VAL	0	0.015	0.012	115.151	0.000	0.000	0.000	0.000	0.000	0.000
89	C	90	ASN	0	-0.010	-0.021	117.425	0.000	0.000	0.000	0.000	0.000	0.000
90	C	91	ASP	-1	-0.845	-0.900	117.404	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	92	MET	0	-0.035	-0.006	116.018	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	LYS	1	0.928	0.957	120.495	0.001	0.001	0.000	0.000	0.000	0.000
93	C	94	PHE	0	-0.013	-0.002	122.938	0.000	0.000	0.000	0.000	0.000	0.000
94	C	95	TRP	0	0.042	0.011	121.569	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	GLN	0	0.057	0.024	124.471	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	ASN	0	-0.020	-0.013	126.157	0.000	0.000	0.000	0.000	0.000	0.000
97	C	98	GLU	-1	-0.923	-0.955	128.073	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	99	ILE	0	0.035	0.015	127.497	0.000	0.000	0.000	0.000	0.000	0.000
99	C	100	THR	0	0.001	0.013	129.977	0.000	0.000	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.890	0.942	132.186	0.002	0.002	0.000	0.000	0.000	0.000
101	C	102	MET	0	-0.052	-0.003	133.348	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	MET	0	-0.005	-0.001	131.145	0.000	0.000	0.000	0.000	0.000	0.000
103	C	104	ASN	0	0.042	0.020	135.701	0.000	0.000	0.000	0.000	0.000	0.000
104	C	105	LYS	1	0.803	0.897	138.118	0.001	0.001	0.000	0.000	0.000	0.000
105	C	106	LEU	0	0.026	-0.010	136.828	0.000	0.000	0.000	0.000	0.000	0.000
106	C	107	ASP	-1	-0.752	-0.843	138.625	0.000	0.000	0.000	0.000	0.000	0.000
107	C	108	ASN	0	-0.120	-0.041	141.650	0.000	0.000	0.000	0.000	0.000	0.000
108	C	109	ILE	0	0.078	0.050	142.983	0.000	0.000	0.000	0.000	0.000	0.000
109	C	110	THR	0	-0.019	-0.014	145.426	0.000	0.000	0.000	0.000	0.000	0.000
110	C	111	ASN	0	0.020	-0.035	147.405	0.000	0.000	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.970	-0.941	144.781	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	113	ILE	0	-0.092	-0.076	147.795	0.000	0.000	0.000	0.000	0.000	0.000
113	C	114	ASP	-1	-0.871	-0.919	149.628	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	GLN	0	-0.068	-0.064	152.068	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	GLN	0	-0.039	-0.016	150.816	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	HIS	0	-0.025	-0.006	151.056	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	ASN	0	0.094	0.048	145.423	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	SER	0	0.030	0.028	144.562	0.000	0.000	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.910	0.939	144.095	0.000	0.000	0.000	0.000	0.000	0.000
120	C	121	LEU	0	-0.027	-0.015	141.433	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	GLY	0	0.001	0.001	139.199	0.000	0.000	0.000	0.000	0.000	0.000
122	C	123	ASP	-1	-0.960	-0.978	139.009	0.001	0.001	0.000	0.000	0.000	0.000
123	C	124	PHE	0	-0.086	-0.038	139.625	0.000	0.000	0.000	0.000	0.000	0.000
124	C	125	ILE	0	-0.039	-0.007	134.516	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	SER	0	0.000	-0.006	131.184	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.838	0.897	131.005	0.000	0.000	0.000	0.000	0.000	0.000
127	C	128	ASP	-1	-0.917	-0.942	128.198	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	SER	0	0.002	-0.022	124.290	0.000	0.000	0.000	0.000	0.000	0.000
129	C	130	SER	0	0.021	0.020	125.425	0.000	0.000	0.000	0.000	0.000	0.000
130	C	131	HIS	0	-0.001	0.011	126.512	0.000	0.000	0.000	0.000	0.000	0.000
131	C	132	ILE	0	-0.022	0.002	119.274	0.000	0.000	0.000	0.000	0.000	0.000
132	C	133	LEU	0	0.013	-0.007	120.185	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	ASP	-1	-0.843	-0.929	121.182	0.000	0.000	0.000	0.000	0.000	0.000
134	C	135	SER	0	-0.069	-0.028	120.447	0.000	0.000	0.000	0.000	0.000	0.000
135	C	136	LYS	1	0.901	0.943	114.246	0.000	0.000	0.000	0.000	0.000	0.000
136	C	137	LEU	0	-0.002	-0.020	117.163	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	ASN	0	-0.024	-0.020	118.793	0.000	0.000	0.000	0.000	0.000	0.000
138	C	139	GLU	-1	-0.879	-0.932	112.852	0.002	0.002	0.000	0.000	0.000	0.000
139	C	140	ILE	0	0.019	0.014	113.894	0.000	0.000	0.000	0.000	0.000	0.000
140	C	141	PRO	0	-0.013	0.006	113.512	0.000	0.000	0.000	0.000	0.000	0.000
141	C	142	THR	0	-0.088	-0.053	112.060	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	ILE	0	0.084	0.041	108.813	0.000	0.000	0.000	0.000	0.000	0.000
143	C	144	ARG	1	0.963	0.982	108.990	0.000	0.000	0.000	0.000	0.000	0.000
144	C	145	LYS	1	0.984	0.988	108.979	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	146	GLN	0	-0.059	-0.012	105.802	0.000	0.000	0.000	0.000	0.000	0.000
146	C	147	VAL	0	0.047	0.018	105.055	0.000	0.000	0.000	0.000	0.000	0.000
147	C	148	GLU	-1	-0.931	-0.984	104.888	0.001	0.001	0.000	0.000	0.000	0.000
148	C	149	ASN	0	-0.076	-0.049	102.349	0.000	0.000	0.000	0.000	0.000	0.000
149	C	150	ILE	0	0.060	0.031	98.923	0.000	0.000	0.000	0.000	0.000	0.000
150	C	151	THR	0	0.008	0.008	100.248	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	ARG	1	0.939	0.982	100.759	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	153	GLN	0	-0.060	-0.034	97.476	0.000	0.000	0.000	0.000	0.000	0.000
153	C	154	TYR	0	0.065	0.026	95.313	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	GLN	0	0.009	0.014	95.626	0.000	0.000	0.000	0.000	0.000	0.000
155	C	156	THR	0	-0.036	-0.015	94.641	0.000	0.000	0.000	0.000	0.000	0.000
156	C	157	MET	0	-0.018	-0.004	89.562	0.000	0.000	0.000	0.000	0.000	0.000
157	C	158	LEU	0	0.005	0.003	91.117	0.000	0.000	0.000	0.000	0.000	0.000
158	C	159	ALA	0	-0.004	0.004	90.900	0.000	0.000	0.000	0.000	0.000	0.000
159	C	160	LYS	1	0.986	0.974	88.579	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	161	VAL	0	0.013	0.015	85.949	0.000	0.000	0.000	0.000	0.000	0.000
161	C	162	GLN	0	0.014	-0.011	85.948	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.029	-0.022	86.733	0.000	0.000	0.000	0.000	0.000	0.000
163	C	164	GLN	0	0.035	0.024	82.136	0.001	0.001	0.000	0.000	0.000	0.000
164	C	165	LEU	0	0.028	0.021	81.756	0.000	0.000	0.000	0.000	0.000	0.000
165	C	166	VAL	0	-0.018	0.007	81.761	0.000	0.000	0.000	0.000	0.000	0.000
166	C	167	GLU	-1	-0.924	-0.966	80.674	0.005	0.005	0.000	0.000	0.000	0.000
167	C	168	SER	0	0.002	-0.033	77.692	0.000	0.000	0.000	0.000	0.000	0.000
168	C	169	ARG	1	0.952	0.997	76.719	0.003	0.003	0.000	0.000	0.000	0.000
169	C	170	MET	0	0.018	0.019	76.567	0.000	0.000	0.000	0.000	0.000	0.000
170	C	171	LYS	1	0.899	0.946	72.953	-0.007	-0.007	0.000	0.000	0.000	0.000
171	C	172	GLY	0	0.034	0.007	72.336	0.000	0.000	0.000	0.000	0.000	0.000
172	C	173	LEU	0	-0.037	-0.013	71.697	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	174	ARG	1	0.827	0.924	70.346	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	175	ASP	-1	-0.883	-0.939	67.074	0.000	0.000	0.000	0.000	0.000	0.000
175	C	189	LEU	0	0.032	0.017	59.727	0.000	0.000	0.000	0.000	0.000	0.000
176	C	190	LYS	1	0.834	0.894	57.298	0.004	0.004	0.000	0.000	0.000	0.000
177	C	191	LEU	0	0.074	0.061	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	192	ASN	0	-0.011	-0.016	52.443	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	193	GLU	-1	-0.858	-0.939	51.561	-0.018	-0.018	0.000	0.000	0.000	0.000
180	C	194	GLU	-1	-0.911	-0.969	49.054	-0.021	-0.021	0.000	0.000	0.000	0.000
181	C	195	PHE	0	-0.003	-0.010	47.857	0.001	0.001	0.000	0.000	0.000	0.000
182	C	196	THR	0	-0.043	-0.036	46.239	0.002	0.002	0.000	0.000	0.000	0.000
183	C	197	ASN	0	-0.001	0.021	45.109	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	198	GLU	-1	-0.853	-0.918	42.906	-0.016	-0.016	0.000	0.000	0.000	0.000
185	C	199	ALA	0	-0.030	-0.024	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	200	ASP	-1	-0.800	-0.885	40.502	-0.032	-0.032	0.000	0.000	0.000	0.000
187	C	201	GLN	0	-0.038	-0.033	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	202	LEU	0	0.006	0.014	36.970	-0.003	-0.003	0.000	0.000	0.000	0.000
189	C	203	GLU	-1	-0.900	-0.976	35.741	-0.024	-0.024	0.000	0.000	0.000	0.000
190	C	204	GLN	0	-0.071	-0.019	34.107	0.004	0.004	0.000	0.000	0.000	0.000
191	C	205	GLU	-1	-0.845	-0.920	32.461	-0.048	-0.048	0.000	0.000	0.000	0.000
192	C	206	LEU	0	-0.021	-0.013	30.867	-0.004	-0.004	0.000	0.000	0.000	0.000
193	C	207	ALA	0	-0.036	-0.020	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	208	ASP	-1	-0.893	-0.943	28.887	-0.112	-0.112	0.000	0.000	0.000	0.000
195	C	209	PHE	0	0.005	-0.004	25.867	-0.017	-0.017	0.000	0.000	0.000	0.000
196	C	210	LEU	0	-0.034	-0.016	24.949	-0.006	-0.006	0.000	0.000	0.000	0.000
197	C	211	LYS	1	0.827	0.895	24.270	0.202	0.202	0.000	0.000	0.000	0.000
198	C	212	SER	0	0.028	0.016	22.590	-0.033	-0.033	0.000	0.000	0.000	0.000
199	C	213	PHE	0	-0.028	-0.035	19.834	-0.029	-0.029	0.000	0.000	0.000	0.000
200	C	214	THR	0	-0.043	-0.035	19.631	0.006	0.006	0.000	0.000	0.000	0.000
201	C	215	ASP	-1	-0.782	-0.857	20.163	-0.260	-0.260	0.000	0.000	0.000	0.000
202	C	216	HIS	0	-0.018	-0.023	12.880	-0.049	-0.049	0.000	0.000	0.000	0.000
203	C	217	PHE	0	0.046	0.016	15.320	-0.058	-0.058	0.000	0.000	0.000	0.000
204	C	218	ASP	-1	-0.883	-0.939	15.748	-0.244	-0.244	0.000	0.000	0.000	0.000
205	C	219	LYS	1	0.831	0.927	14.234	0.394	0.394	0.000	0.000	0.000	0.000
206	C	220	CYS	0	-0.018	-0.011	11.315	-0.204	-0.204	0.000	0.000	0.000	0.000
207	C	221	SER	0	-0.048	-0.025	11.707	-0.048	-0.048	0.000	0.000	0.000	0.000
208	C	222	ALA	0	0.009	0.006	14.360	0.039	0.039	0.000	0.000	0.000	0.000
209	C	223	LEU	0	-0.072	-0.041	7.243	-0.101	-0.101	0.000	0.000	0.000	0.000
210	C	224	SER	0	-0.035	-0.058	10.546	-0.261	-0.261	0.000	0.000	0.000	0.000
211	C	225	SER	0	-0.078	-0.028	11.480	0.109	0.109	0.000	0.000	0.000	0.000
212	C	226	ARG	1	0.869	0.961	11.109	1.308	1.308	0.000	0.000	0.000	0.000
213	C	227	SER	0	0.049	0.030	14.183	0.079	0.079	0.000	0.000	0.000	0.000
214	C	228	VAL	0	-0.035	-0.041	15.896	-0.107	-0.107	0.000	0.000	0.000	0.000
215	C	229	SER	0	0.076	0.041	16.757	-0.024	-0.024	0.000	0.000	0.000	0.000
216	C	230	PRO	0	-0.030	-0.027	12.795	-0.079	-0.079	0.000	0.000	0.000	0.000
217	C	231	GLU	-1	-0.922	-0.950	12.508	-1.274	-1.274	0.000	0.000	0.000	0.000
218	C	232	ASP	-1	-0.916	-0.956	14.349	-0.847	-0.847	0.000	0.000	0.000	0.000
219	C	233	ALA	0	-0.065	-0.037	9.798	-0.040	-0.040	0.000	0.000	0.000	0.000
220	C	234	GLN	0	0.045	0.025	7.925	-0.649	-0.649	0.000	0.000	0.000	0.000
221	C	235	ASN	0	0.030	0.015	10.099	-0.035	-0.035	0.000	0.000	0.000	0.000
222	C	236	LEU	0	0.004	-0.015	11.740	0.048	0.048	0.000	0.000	0.000	0.000
223	C	237	PHE	0	0.001	0.004	3.945	-0.113	0.003	-0.001	-0.017	-0.099	0.000
224	C	238	GLU	-1	-0.940	-0.967	8.942	-0.877	-0.877	0.000	0.000	0.000	0.000
225	C	239	ILE	0	-0.097	-0.046	11.136	0.222	0.222	0.000	0.000	0.000	0.000
226	C	240	VAL	0	0.036	0.010	10.080	0.157	0.157	0.000	0.000	0.000	0.000
227	C	241	GLU	-1	-0.838	-0.891	8.239	-0.282	-0.282	0.000	0.000	0.000	0.000
228	C	242	ARG	1	0.801	0.877	10.205	0.709	0.709	0.000	0.000	0.000	0.000
229	C	243	ASP	-1	-0.763	-0.871	13.787	-0.338	-0.338	0.000	0.000	0.000	0.000
230	C	244	ASP	-1	-0.943	-0.973	11.688	0.022	0.022	0.000	0.000	0.000	0.000
231	C	245	LYS	1	0.809	0.883	11.861	0.450	0.450	0.000	0.000	0.000	0.000
232	C	246	ASP	-1	-0.879	-0.932	15.256	-0.132	-0.132	0.000	0.000	0.000	0.000
233	C	247	LEU	0	-0.064	-0.036	15.216	0.033	0.033	0.000	0.000	0.000	0.000
234	C	248	ALA	0	-0.039	-0.034	18.594	0.021	0.021	0.000	0.000	0.000	0.000
235	C	249	ALA	0	0.042	0.016	20.711	0.011	0.011	0.000	0.000	0.000	0.000
236	C	250	ILE	0	0.034	0.020	20.799	0.003	0.003	0.000	0.000	0.000	0.000
237	C	251	ASN	0	-0.030	-0.022	22.718	0.014	0.014	0.000	0.000	0.000	0.000
238	C	252	SER	0	-0.009	-0.024	24.439	0.009	0.009	0.000	0.000	0.000	0.000
239	C	253	LEU	0	0.026	0.029	26.582	0.001	0.001	0.000	0.000	0.000	0.000
240	C	254	LEU	0	-0.014	0.006	26.103	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	255	GLN	0	-0.060	-0.039	26.887	0.007	0.007	0.000	0.000	0.000	0.000
242	C	256	ASP	-1	-0.886	-0.933	30.599	0.019	0.019	0.000	0.000	0.000	0.000
243	C	257	ALA	0	0.065	0.037	32.008	0.001	0.001	0.000	0.000	0.000	0.000
244	C	258	ALA	0	-0.031	-0.030	32.542	0.000	0.000	0.000	0.000	0.000	0.000
245	C	259	ILE	0	-0.037	-0.020	34.410	0.005	0.005	0.000	0.000	0.000	0.000
246	C	260	ASP	-1	-0.898	-0.941	36.361	-0.004	-0.004	0.000	0.000	0.000	0.000
247	C	261	VAL	0	0.033	0.011	36.199	0.000	0.000	0.000	0.000	0.000	0.000
248	C	262	ALA	0	0.002	0.009	38.550	0.001	0.001	0.000	0.000	0.000	0.000
249	C	263	SER	0	-0.142	-0.074	40.287	0.001	0.001	0.000	0.000	0.000	0.000
250	C	264	PHE	0	-0.008	-0.012	42.038	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	265	VAL	0	0.046	0.008	42.428	0.000	0.000	0.000	0.000	0.000	0.000
252	C	266	ARG	1	0.923	0.974	44.515	-0.023	-0.023	0.000	0.000	0.000	0.000
253	C	267	LYS	1	0.946	0.967	46.161	0.002	0.002	0.000	0.000	0.000	0.000
254	C	268	VAL	0	0.017	0.020	47.282	0.000	0.000	0.000	0.000	0.000	0.000
255	C	269	ASN	0	-0.012	-0.015	47.583	-0.003	-0.003	0.000	0.000	0.000	0.000
256	C	270	MET	0	0.028	0.021	50.221	0.002	0.002	0.000	0.000	0.000	0.000
257	C	271	LEU	0	-0.006	0.002	52.634	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	272	LEU	0	-0.029	-0.026	51.331	0.000	0.000	0.000	0.000	0.000	0.000
259	C	273	ASP	-1	-0.848	-0.909	53.211	0.025	0.025	0.000	0.000	0.000	0.000
260	C	274	GLU	-1	-0.992	-0.984	55.463	0.012	0.012	0.000	0.000	0.000	0.000
261	C	275	ARG	1	0.873	0.928	57.695	-0.006	-0.006	0.000	0.000	0.000	0.000
262	C	276	ASP	-1	-0.788	-0.882	56.699	0.014	0.014	0.000	0.000	0.000	0.000
263	C	277	ALA	0	0.034	0.018	59.966	0.001	0.001	0.000	0.000	0.000	0.000
264	C	278	ASP	-1	-0.872	-0.933	62.696	0.009	0.009	0.000	0.000	0.000	0.000
265	C	279	LYS	1	0.838	0.923	57.949	-0.011	-0.011	0.000	0.000	0.000	0.000
266	C	280	ALA	0	0.044	0.026	63.866	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	281	LYS	1	0.853	0.921	65.492	-0.012	-0.012	0.000	0.000	0.000	0.000
268	C	282	MET	0	-0.036	-0.009	66.851	0.000	0.000	0.000	0.000	0.000	0.000
269	C	283	GLN	0	0.005	-0.009	64.934	0.000	0.000	0.000	0.000	0.000	0.000
270	C	284	ALA	0	0.011	0.018	68.896	0.000	0.000	0.000	0.000	0.000	0.000
271	C	285	THR	0	-0.039	-0.031	71.468	0.000	0.000	0.000	0.000	0.000	0.000
272	C	286	LEU	0	0.029	0.017	69.546	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	287	SER	0	-0.011	0.021	72.658	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	288	LYS	1	0.944	1.008	74.223	-0.007	-0.007	0.000	0.000	0.000	0.000
275	C	289	LEU	0	-0.014	-0.021	76.330	0.000	0.000	0.000	0.000	0.000	0.000
276	C	290	LEU	0	0.016	-0.019	74.346	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	291	THR	0	-0.041	-0.050	77.683	0.000	0.000	0.000	0.000	0.000	0.000
278	C	292	GLU	-1	-0.904	-0.955	79.960	0.007	0.007	0.000	0.000	0.000	0.000
279	C	293	LEU	0	-0.030	-0.014	79.013	0.000	0.000	0.000	0.000	0.000	0.000
280	C	294	ARG	1	0.887	0.933	78.659	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	295	LYS	1	0.837	0.927	83.102	-0.007	-0.007	0.000	0.000	0.000	0.000
282	C	296	HIS	0	-0.006	-0.007	85.310	0.000	0.000	0.000	0.000	0.000	0.000
283	C	297	GLU	-1	-0.842	-0.895	83.689	0.003	0.003	0.000	0.000	0.000	0.000
284	C	298	GLU	-1	-0.913	-0.957	87.797	0.005	0.005	0.000	0.000	0.000	0.000
285	C	299	TYR	0	-0.028	-0.035	90.260	0.000	0.000	0.000	0.000	0.000	0.000
286	C	300	ILE	0	0.001	-0.001	88.961	0.000	0.000	0.000	0.000	0.000	0.000
287	C	301	SER	0	0.035	0.026	91.376	0.000	0.000	0.000	0.000	0.000	0.000
288	C	302	VAL	0	0.012	0.022	93.290	0.000	0.000	0.000	0.000	0.000	0.000
289	C	303	PHE	0	-0.045	-0.021	94.478	0.000	0.000	0.000	0.000	0.000	0.000
290	C	304	GLU	-1	-0.922	-0.976	94.702	0.001	0.001	0.000	0.000	0.000	0.000
291	C	305	GLY	0	0.080	0.044	96.828	0.000	0.000	0.000	0.000	0.000	0.000
292	C	306	ILE	0	-0.070	-0.050	98.547	0.000	0.000	0.000	0.000	0.000	0.000
293	C	307	SER	0	-0.004	-0.008	99.246	0.000	0.000	0.000	0.000	0.000	0.000
294	C	308	ALA	0	0.006	0.011	99.733	0.000	0.000	0.000	0.000	0.000	0.000
295	C	309	LEU	0	-0.017	-0.010	101.691	0.000	0.000	0.000	0.000	0.000	0.000
296	C	310	ILE	0	0.000	0.002	104.454	0.000	0.000	0.000	0.000	0.000	0.000
297	C	311	GLN	0	0.003	0.006	103.396	0.000	0.000	0.000	0.000	0.000	0.000
298	C	312	LYS	1	0.985	1.011	105.580	-0.002	-0.002	0.000	0.000	0.000	0.000
299	C	313	PHE	0	-0.016	-0.021	107.274	0.000	0.000	0.000	0.000	0.000	0.000
300	C	314	LYS	1	0.814	0.913	106.777	0.002	0.002	0.000	0.000	0.000	0.000
301	C	315	ALA	0	0.024	0.003	108.361	0.000	0.000	0.000	0.000	0.000	0.000
302	C	316	SER	0	-0.012	-0.008	110.324	0.000	0.000	0.000	0.000	0.000	0.000
303	C	317	CYS	0	-0.003	-0.002	112.769	0.000	0.000	0.000	0.000	0.000	0.000
304	C	318	LEU	0	-0.036	-0.023	111.092	0.000	0.000	0.000	0.000	0.000	0.000
305	C	319	GLU	-1	-0.783	-0.858	114.042	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	320	ASP	-1	-0.796	-0.913	115.861	0.000	0.000	0.000	0.000	0.000	0.000
307	C	321	ILE	0	-0.052	-0.025	117.297	0.000	0.000	0.000	0.000	0.000	0.000
308	C	322	ARG	1	0.781	0.871	116.704	0.002	0.002	0.000	0.000	0.000	0.000
309	C	323	GLN	0	-0.017	-0.015	118.380	0.000	0.000	0.000	0.000	0.000	0.000
310	C	324	THR	0	0.053	0.030	121.796	0.000	0.000	0.000	0.000	0.000	0.000
311	C	325	ARG	1	0.893	0.947	120.268	0.003	0.003	0.000	0.000	0.000	0.000
312	C	326	ASN	0	0.020	0.018	121.730	0.000	0.000	0.000	0.000	0.000	0.000
313	C	327	LEU	0	-0.003	0.006	125.721	0.000	0.000	0.000	0.000	0.000	0.000
314	C	328	LEU	0	-0.013	-0.009	127.287	0.000	0.000	0.000	0.000	0.000	0.000
315	C	329	ASP	-1	-0.903	-0.938	127.300	-0.002	-0.002	0.000	0.000	0.000	0.000
316	C	330	PHE	0	-0.071	-0.034	129.738	0.000	0.000	0.000	0.000	0.000	0.000
317	C	331	TYR	0	0.019	-0.031	131.248	0.000	0.000	0.000	0.000	0.000	0.000
318	C	332	ALA	0	0.036	0.024	133.323	0.000	0.000	0.000	0.000	0.000	0.000
319	C	333	ASN	0	-0.050	-0.042	132.797	0.000	0.000	0.000	0.000	0.000	0.000
320	C	334	PHE	0	0.024	0.023	135.579	0.000	0.000	0.000	0.000	0.000	0.000
321	C	335	GLU	-1	-0.751	-0.860	137.480	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	336	ARG	1	0.910	0.950	135.775	0.002	0.002	0.000	0.000	0.000	0.000
323	C	337	SER	0	-0.072	-0.066	138.608	0.000	0.000	0.000	0.000	0.000	0.000
324	C	338	TYR	0	0.074	0.052	140.636	0.000	0.000	0.000	0.000	0.000	0.000
325	C	339	HIS	0	0.024	0.011	143.263	0.000	0.000	0.000	0.000	0.000	0.000
326	C	340	ASN	0	-0.085	-0.059	142.987	0.000	0.000	0.000	0.000	0.000	0.000
327	C	341	LEU	0	0.061	0.054	144.655	0.000	0.000	0.000	0.000	0.000	0.000
328	C	342	LEU	0	0.035	0.033	146.371	0.000	0.000	0.000	0.000	0.000	0.000
329	C	343	LYS	1	0.852	0.921	145.505	0.002	0.002	0.000	0.000	0.000	0.000
330	C	344	GLU	-1	-0.896	-0.953	147.361	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	345	VAL	0	0.104	0.049	149.768	0.000	0.000	0.000	0.000	0.000	0.000
332	C	346	LYS	1	0.841	0.919	151.899	0.001	0.001	0.000	0.000	0.000	0.000
333	C	347	ARG	1	0.939	0.977	149.643	0.002	0.002	0.000	0.000	0.000	0.000
334	C	348	ARG	1	0.928	0.953	147.496	0.001	0.001	0.000	0.000	0.000	0.000
335	C	349	LYS	1	0.897	0.965	154.384	0.001	0.001	0.000	0.000	0.000	0.000
336	C	350	GLU	-1	-0.874	-0.942	156.919	-0.002	-0.002	0.000	0.000	0.000	0.000
337	C	351	THR	0	-0.012	-0.007	155.885	0.000	0.000	0.000	0.000	0.000	0.000
338	C	352	ALA	0	0.012	0.009	158.193	0.000	0.000	0.000	0.000	0.000	0.000
339	C	353	ALA	0	0.015	0.003	160.285	0.000	0.000	0.000	0.000	0.000	0.000
340	C	354	LYS	1	0.853	0.943	161.123	0.002	0.002	0.000	0.000	0.000	0.000
341	C	355	LEU	0	0.067	0.003	159.234	0.000	0.000	0.000	0.000	0.000	0.000
342	C	356	SER	0	0.018	0.015	162.980	0.000	0.000	0.000	0.000	0.000	0.000
343	C	357	GLN	0	0.009	0.013	165.885	0.000	0.000	0.000	0.000	0.000	0.000
344	C	358	ILE	0	0.009	0.009	163.582	0.000	0.000	0.000	0.000	0.000	0.000
345	C	359	LEU	0	-0.009	0.010	164.818	0.000	0.000	0.000	0.000	0.000	0.000
346	C	360	LYS	1	0.974	0.985	168.777	0.001	0.001	0.000	0.000	0.000	0.000
347	C	361	SER	0	-0.052	-0.013	170.861	0.000	0.000	0.000	0.000	0.000	0.000
348	C	362	CYS	0	0.031	-0.007	170.050	0.000	0.000	0.000	0.000	0.000	0.000
349	C	363	GLU	-1	-0.871	-0.941	172.457	-0.001	-0.001	0.000	0.000	0.000	0.000
350	C	364	THR	0	0.008	0.000	174.314	0.000	0.000	0.000	0.000	0.000	0.000
351	C	365	GLN	0	-0.010	0.001	175.161	0.000	0.000	0.000	0.000	0.000	0.000
352	C	366	LEU	0	-0.017	-0.001	173.433	0.000	0.000	0.000	0.000	0.000	0.000
353	C	367	GLU	-1	-0.908	-0.947	177.813	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	368	GLN	0	-0.048	-0.021	180.250	0.000	0.000	0.000	0.000	0.000	0.000
355	C	369	ILE	0	-0.027	-0.021	178.565	0.000	0.000	0.000	0.000	0.000	0.000
356	C	370	ASN	0	0.033	0.010	181.487	0.000	0.000	0.000	0.000	0.000	0.000
357	C	371	THR	0	-0.030	-0.018	183.254	0.000	0.000	0.000	0.000	0.000	0.000
358	C	372	ALA	0	-0.036	-0.024	185.784	0.000	0.000	0.000	0.000	0.000	0.000
359	C	373	ASP	-1	-0.772	-0.876	184.952	-0.001	-0.001	0.000	0.000	0.000	0.000
360	C	374	LEU	0	-0.016	-0.005	186.036	0.000	0.000	0.000	0.000	0.000	0.000
361	C	375	ARG	1	0.839	0.922	188.944	0.001	0.001	0.000	0.000	0.000	0.000
362	C	376	GLU	-1	-0.883	-0.948	189.983	-0.001	-0.001	0.000	0.000	0.000	0.000
363	C	377	ARG	1	0.851	0.919	184.888	0.001	0.001	0.000	0.000	0.000	0.000
364	C	378	GLN	0	-0.001	-0.005	192.081	0.000	0.000	0.000	0.000	0.000	0.000
365	C	379	MET	0	-0.049	-0.027	194.696	0.000	0.000	0.000	0.000	0.000	0.000
366	C	380	PHE	0	0.020	0.032	194.181	0.000	0.000	0.000	0.000	0.000	0.000
367	C	381	LEU	0	-0.017	-0.026	194.447	0.000	0.000	0.000	0.000	0.000	0.000
368	C	382	LEU	0	-0.085	-0.042	197.224	0.000	0.000	0.000	0.000	0.000	0.000
369	C	383	GLU	-1	-0.953	-0.973	199.470	-0.001	-0.001	0.000	0.000	0.000	0.000
370	C	384	ASN	0	-0.053	-0.013	198.566	0.000	0.000	0.000	0.000	0.000	0.000
371	C	385	GLY	0	0.066	0.035	199.028	0.000	0.000	0.000	0.000	0.000	0.000
372	C	386	ASN	0	-0.025	-0.021	199.981	0.000	0.000	0.000	0.000	0.000	0.000
373	C	387	TYR	0	-0.030	-0.009	202.641	0.000	0.000	0.000	0.000	0.000	0.000
374	C	388	LEU	0	-0.054	-0.027	196.817	0.000	0.000	0.000	0.000	0.000	0.000
375	C	389	PRO	0	-0.012	0.010	197.798	0.000	0.000	0.000	0.000	0.000	0.000
376	C	390	GLU	-1	-0.881	-0.957	192.817	0.000	0.000	0.000	0.000	0.000	0.000
377	C	391	THR	0	-0.034	-0.038	193.540	0.000	0.000	0.000	0.000	0.000	0.000
378	C	392	ILE	0	-0.038	-0.011	193.437	0.000	0.000	0.000	0.000	0.000	0.000
379	C	393	TRP	0	-0.034	-0.027	186.245	0.000	0.000	0.000	0.000	0.000	0.000
380	C	394	PRO	0	-0.015	-0.012	188.565	0.000	0.000	0.000	0.000	0.000	0.000
381	C	395	ASP	-1	-0.931	-0.948	187.341	0.000	0.000	0.000	0.000	0.000	0.000
382	C	396	GLU	-1	-0.936	-0.980	184.509	0.000	0.000	0.000	0.000	0.000	0.000
383	C	397	ILE	0	-0.059	-0.010	188.542	0.000	0.000	0.000	0.000	0.000	0.000
384	C	398	GLY	0	0.017	-0.002	191.828	0.000	0.000	0.000	0.000	0.000	0.000
385	C	399	SER	0	0.048	0.040	185.784	0.000	0.000	0.000	0.000	0.000	0.000
386	C	400	LEU	0	-0.044	-0.024	188.291	0.000	0.000	0.000	0.000	0.000	0.000
387	C	401	SER	0	-0.039	-0.020	183.420	0.000	0.000	0.000	0.000	0.000	0.000
388	C	402	PRO	0	0.004	0.000	180.661	0.000	0.000	0.000	0.000	0.000	0.000
389	C	403	LEU	0	0.024	0.009	179.863	0.000	0.000	0.000	0.000	0.000	0.000
390	C	404	TYR	0	-0.036	-0.007	174.929	0.000	0.000	0.000	0.000	0.000	0.000
391	C	405	THR	0	0.013	0.006	173.195	0.000	0.000	0.000	0.000	0.000	0.000
392	C	406	LEU	0	-0.020	-0.011	169.930	0.000	0.000	0.000	0.000	0.000	0.000
393	C	407	ASN	0	-0.001	-0.014	169.256	0.000	0.000	0.000	0.000	0.000	0.000
394	C	408	TYR	0	-0.034	-0.008	166.416	0.000	0.000	0.000	0.000	0.000	0.000
395	C	409	GLU	-1	-0.802	-0.904	162.622	0.000	0.000	0.000	0.000	0.000	0.000
396	C	410	VAL	0	-0.038	-0.012	161.724	0.000	0.000	0.000	0.000	0.000	0.000
397	C	411	ARG	1	0.955	0.986	153.077	0.000	0.000	0.000	0.000	0.000	0.000
398	C	412	LYS	1	0.871	0.933	160.347	0.000	0.000	0.000	0.000	0.000	0.000
399	C	413	VAL	0	0.026	0.008	154.043	0.000	0.000	0.000	0.000	0.000	0.000

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