FMO DATABASE

FMODB ID: 7698K

Calculation Name: 3KYH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KYH

Chain ID: C

ChEMBL ID:

UniProt ID: O13297

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6291102.086101
FMO2-HF: Nuclear repulsion	6133142.837306
FMO2-HF: Total energy	-157959.248795
FMO2-MP2: Total energy	-158416.233295

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:11:PRO)

Summations of interaction energy for fragment #1(C:11:PRO)

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.
-9.95	-1.784	4.568	-3.56	-9.176	-0.01

Interaction energy analysis for fragmet #1(C:11:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.036

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	13	ILE	0	-0.034	-0.014	3.446	-1.816	0.303	0.027	-0.912	-1.234	0.000
4	C	14	PRO	0	-0.024	-0.027	4.519	0.106	0.287	-0.001	-0.015	-0.164	0.000
5	C	15	GLY	0	-0.033	-0.002	6.999	0.111	0.111	0.000	0.000	0.000	0.000
6	C	16	LEU	0	-0.007	0.002	10.277	-0.013	-0.013	0.000	0.000	0.000	0.000
7	C	17	ILE	0	0.068	0.056	11.843	-0.001	-0.001	0.000	0.000	0.000	0.000
8	C	18	GLN	0	-0.011	-0.006	14.082	-0.014	-0.014	0.000	0.000	0.000	0.000
9	C	19	PRO	0	0.025	-0.003	17.660	0.011	0.011	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.069	0.051	19.846	0.001	0.001	0.000	0.000	0.000	0.000
11	C	21	ASN	0	0.047	0.006	21.664	0.002	0.002	0.000	0.000	0.000	0.000
12	C	22	VAL	0	0.032	0.016	20.790	0.000	0.000	0.000	0.000	0.000	0.000
13	C	23	THR	0	-0.009	0.004	17.952	-0.007	-0.007	0.000	0.000	0.000	0.000
14	C	24	GLN	0	-0.064	-0.045	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	25	ASP	-1	-0.851	-0.930	23.267	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	26	LEU	0	0.000	-0.002	18.598	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	27	LYS	1	0.849	0.943	18.082	-0.040	-0.040	0.000	0.000	0.000	0.000
18	C	28	MET	0	-0.007	-0.001	21.857	0.000	0.000	0.000	0.000	0.000	0.000
19	C	29	MET	0	0.006	0.001	23.423	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.012	0.001	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	31	CYS	0	-0.154	-0.035	22.884	0.003	0.003	0.000	0.000	0.000	0.000
22	C	32	LYS	1	0.961	0.965	25.564	0.009	0.009	0.000	0.000	0.000	0.000
23	C	33	LEU	0	0.010	0.029	22.563	0.000	0.000	0.000	0.000	0.000	0.000
24	C	34	LEU	0	0.012	-0.008	21.456	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	35	ASN	0	-0.069	-0.039	26.164	0.001	0.001	0.000	0.000	0.000	0.000
26	C	36	SER	0	0.036	0.006	26.749	0.004	0.004	0.000	0.000	0.000	0.000
27	C	37	PRO	0	0.012	-0.005	26.216	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	38	LYS	1	0.955	0.974	24.151	-0.021	-0.021	0.000	0.000	0.000	0.000
29	C	39	PRO	0	0.027	0.020	20.948	0.008	0.008	0.000	0.000	0.000	0.000
30	C	40	THR	0	-0.011	-0.015	21.364	0.003	0.003	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.912	0.950	21.158	-0.025	-0.025	0.000	0.000	0.000	0.000
32	C	42	THR	0	0.016	0.010	19.536	0.003	0.003	0.000	0.000	0.000	0.000
33	C	43	PHE	0	0.014	0.021	12.507	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	44	PRO	0	-0.012	-0.011	16.307	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	45	GLY	0	0.051	0.025	15.832	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	46	SER	0	0.029	0.033	16.894	0.017	0.017	0.000	0.000	0.000	0.000
37	C	47	GLN	0	0.005	-0.018	14.794	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	48	PRO	0	0.027	0.015	16.248	0.002	0.002	0.000	0.000	0.000	0.000
39	C	49	VAL	0	-0.022	-0.017	19.208	0.017	0.017	0.000	0.000	0.000	0.000
40	C	50	SER	0	-0.034	-0.042	21.719	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	51	PHE	0	-0.036	-0.011	22.793	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	52	GLN	0	0.042	0.039	24.843	0.004	0.004	0.000	0.000	0.000	0.000
43	C	53	HIS	0	0.088	0.045	28.519	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	54	SER	0	0.043	0.035	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	55	ASP	-1	-0.783	-0.905	27.902	0.005	0.005	0.000	0.000	0.000	0.000
46	C	56	VAL	0	-0.042	-0.013	30.624	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	57	GLU	-1	-0.855	-0.958	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	58	GLU	-1	-0.885	-0.921	32.967	0.005	0.005	0.000	0.000	0.000	0.000
49	C	59	LYS	1	0.704	0.824	29.148	-0.006	-0.006	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.076	-0.037	28.064	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	61	LEU	0	0.058	0.050	30.570	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	62	ALA	0	0.018	0.006	34.001	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	63	HIS	0	-0.043	-0.029	30.739	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	64	ASP	-1	-0.804	-0.879	30.802	-0.022	-0.022	0.000	0.000	0.000	0.000
55	C	65	TYR	0	0.005	-0.034	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	66	TYR	0	-0.047	-0.026	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	67	VAL	0	-0.011	-0.003	21.034	0.005	0.005	0.000	0.000	0.000	0.000
58	C	68	CYS	0	-0.063	-0.005	16.599	-0.014	-0.014	0.000	0.000	0.000	0.000
59	C	69	GLU	-1	-0.668	-0.831	12.907	-0.213	-0.213	0.000	0.000	0.000	0.000
60	C	70	LYS	1	0.790	0.874	10.680	-0.066	-0.066	0.000	0.000	0.000	0.000
61	C	71	THR	0	-0.027	-0.012	8.388	0.016	0.016	0.000	0.000	0.000	0.000
62	C	72	ASP	-1	-0.914	-0.963	8.044	0.135	0.135	0.000	0.000	0.000	0.000
63	C	73	GLY	0	-0.029	-0.008	3.963	-0.407	-0.284	0.000	-0.020	-0.104	0.000
64	C	74	LEU	0	-0.023	0.004	2.803	-1.409	0.082	0.646	-0.583	-1.554	0.000
65	C	75	ARG	1	0.719	0.814	4.189	-0.405	-0.336	0.000	-0.004	-0.065	0.000
66	C	76	VAL	0	0.023	0.016	5.607	0.141	0.141	0.000	0.000	0.000	0.000
67	C	77	LEU	0	-0.070	-0.010	8.509	-0.083	-0.083	0.000	0.000	0.000	0.000
68	C	78	MET	0	0.022	0.020	11.166	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	79	PHE	0	-0.019	-0.038	13.325	0.030	0.030	0.000	0.000	0.000	0.000
70	C	80	ILE	0	-0.015	-0.006	16.328	-0.007	-0.007	0.000	0.000	0.000	0.000
71	C	81	VAL	0	-0.009	-0.009	18.781	0.009	0.009	0.000	0.000	0.000	0.000
72	C	82	ILE	0	0.022	0.009	21.746	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	83	ASN	0	0.003	0.011	23.819	0.010	0.010	0.000	0.000	0.000	0.000
74	C	84	PRO	0	0.031	0.016	25.600	0.001	0.001	0.000	0.000	0.000	0.000
75	C	85	VAL	0	-0.045	0.000	26.773	0.003	0.003	0.000	0.000	0.000	0.000
76	C	86	THR	0	-0.067	-0.068	27.018	0.001	0.001	0.000	0.000	0.000	0.000
77	C	87	GLY	0	-0.012	0.010	28.258	0.000	0.000	0.000	0.000	0.000	0.000
78	C	88	GLU	-1	-0.817	-0.902	22.930	-0.067	-0.067	0.000	0.000	0.000	0.000
79	C	89	GLN	0	-0.122	-0.071	20.405	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.020	0.011	19.101	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	91	CYS	0	-0.037	-0.011	12.924	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	92	PHE	0	0.016	0.000	13.665	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	93	MET	0	-0.038	0.003	7.504	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	94	ILE	0	0.012	0.016	11.083	0.031	0.031	0.000	0.000	0.000	0.000
85	C	95	ASP	-1	-0.731	-0.838	8.263	0.248	0.248	0.000	0.000	0.000	0.000
86	C	96	ARG	1	0.950	0.968	9.017	-0.351	-0.351	0.000	0.000	0.000	0.000
87	C	97	GLU	-1	-0.911	-0.940	11.935	0.089	0.089	0.000	0.000	0.000	0.000
88	C	98	ASN	0	-0.046	-0.036	13.013	-0.016	-0.016	0.000	0.000	0.000	0.000
89	C	99	ASN	0	-0.005	-0.018	12.116	-0.039	-0.039	0.000	0.000	0.000	0.000
90	C	100	TYR	0	0.007	-0.009	12.240	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	101	TYR	0	-0.057	-0.062	9.526	-0.044	-0.044	0.000	0.000	0.000	0.000
92	C	102	LEU	0	-0.057	-0.025	11.646	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	103	VAL	0	-0.006	-0.004	10.020	-0.013	-0.013	0.000	0.000	0.000	0.000
94	C	104	ASN	0	0.015	-0.006	12.521	0.039	0.039	0.000	0.000	0.000	0.000
95	C	105	GLY	0	0.027	0.014	15.125	0.003	0.003	0.000	0.000	0.000	0.000
96	C	106	PHE	0	0.037	-0.012	11.607	-0.008	-0.008	0.000	0.000	0.000	0.000
97	C	107	ARG	1	0.962	0.995	17.448	0.093	0.093	0.000	0.000	0.000	0.000
98	C	108	PHE	0	0.030	0.012	14.630	0.002	0.002	0.000	0.000	0.000	0.000
99	C	109	PRO	0	-0.010	0.002	20.867	0.006	0.006	0.000	0.000	0.000	0.000
100	C	110	ARG	1	0.923	0.947	24.583	0.055	0.055	0.000	0.000	0.000	0.000
101	C	111	LEU	0	-0.025	-0.021	27.077	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	112	PRO	0	-0.025	0.015	30.019	0.001	0.001	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.033	0.022	33.102	0.002	0.002	0.000	0.000	0.000	0.000
104	C	114	LYS	1	0.939	0.960	34.601	0.039	0.039	0.000	0.000	0.000	0.000
105	C	115	LYS	1	0.898	0.929	33.760	0.039	0.039	0.000	0.000	0.000	0.000
106	C	116	LYS	1	0.944	0.941	29.399	0.052	0.052	0.000	0.000	0.000	0.000
107	C	117	GLU	-1	-0.817	-0.883	30.641	-0.044	-0.044	0.000	0.000	0.000	0.000
108	C	118	GLU	-1	-0.910	-0.967	29.963	-0.045	-0.045	0.000	0.000	0.000	0.000
109	C	119	LEU	0	0.017	-0.010	25.468	0.000	0.000	0.000	0.000	0.000	0.000
110	C	120	LEU	0	-0.074	-0.041	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	121	GLU	-1	-0.907	-0.923	28.142	-0.045	-0.045	0.000	0.000	0.000	0.000
112	C	122	THR	0	-0.095	-0.030	28.112	0.000	0.000	0.000	0.000	0.000	0.000
113	C	123	LEU	0	0.048	0.004	24.048	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	124	GLN	0	-0.035	0.024	21.807	0.007	0.007	0.000	0.000	0.000	0.000
115	C	125	ASP	-1	-0.841	-0.937	23.663	-0.053	-0.053	0.000	0.000	0.000	0.000
116	C	126	GLY	0	0.046	0.036	23.567	0.004	0.004	0.000	0.000	0.000	0.000
117	C	127	THR	0	-0.038	-0.032	19.491	0.003	0.003	0.000	0.000	0.000	0.000
118	C	128	LEU	0	-0.033	-0.005	17.062	-0.008	-0.008	0.000	0.000	0.000	0.000
119	C	129	LEU	0	0.047	0.007	15.109	0.010	0.010	0.000	0.000	0.000	0.000
120	C	130	ASP	-1	-0.760	-0.860	13.241	-0.101	-0.101	0.000	0.000	0.000	0.000
121	C	131	GLY	0	0.040	0.012	10.528	0.002	0.002	0.000	0.000	0.000	0.000
122	C	132	GLU	-1	-0.889	-0.975	6.174	-0.344	-0.344	0.000	0.000	0.000	0.000
123	C	133	LEU	0	-0.034	-0.008	2.454	-0.896	0.027	0.648	-0.289	-1.283	0.001
124	C	134	VAL	0	0.018	0.021	2.647	-3.611	-2.008	0.667	-0.866	-1.404	-0.011
125	C	135	ILE	0	0.026	0.008	2.388	-1.338	0.116	0.842	-0.479	-1.818	0.000
126	C	136	GLN	0	-0.011	-0.020	4.589	-0.076	-0.038	-0.001	-0.008	-0.029	0.000
127	C	137	THR	0	0.032	0.026	8.356	0.044	0.044	0.000	0.000	0.000	0.000
128	C	138	ASN	0	-0.003	-0.005	11.483	-0.010	-0.010	0.000	0.000	0.000	0.000
129	C	139	PRO	0	0.029	0.014	14.697	0.011	0.011	0.000	0.000	0.000	0.000
130	C	140	MET	0	-0.002	0.001	17.448	0.009	0.009	0.000	0.000	0.000	0.000
131	C	141	THR	0	-0.039	-0.024	17.621	0.003	0.003	0.000	0.000	0.000	0.000
132	C	142	LYS	1	0.987	0.987	15.444	0.037	0.037	0.000	0.000	0.000	0.000
133	C	143	LEU	0	-0.027	-0.013	13.479	0.005	0.005	0.000	0.000	0.000	0.000
134	C	144	GLN	0	0.080	0.040	8.290	-0.047	-0.047	0.000	0.000	0.000	0.000
135	C	145	GLU	-1	-0.918	-0.936	8.451	-0.133	-0.133	0.000	0.000	0.000	0.000
136	C	146	LEU	0	0.034	0.013	2.337	-0.455	-0.290	1.740	-0.384	-1.521	0.000
137	C	147	ARG	1	0.873	0.905	4.940	0.271	0.271	0.000	0.000	0.000	0.000
138	C	148	TYR	0	-0.023	-0.017	5.780	-0.212	-0.212	0.000	0.000	0.000	0.000
139	C	149	LEU	0	-0.008	-0.004	8.202	0.115	0.115	0.000	0.000	0.000	0.000
140	C	150	MET	0	-0.008	-0.002	10.912	-0.007	-0.007	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.038	-0.007	10.734	0.014	0.014	0.000	0.000	0.000	0.000
142	C	152	ASP	-1	-0.789	-0.852	15.811	-0.044	-0.044	0.000	0.000	0.000	0.000
143	C	153	CYS	0	-0.024	-0.006	16.823	-0.016	-0.016	0.000	0.000	0.000	0.000
144	C	154	LEU	0	0.031	0.020	19.004	0.007	0.007	0.000	0.000	0.000	0.000
145	C	155	ALA	0	-0.052	-0.028	21.316	0.008	0.008	0.000	0.000	0.000	0.000
146	C	156	ILE	0	0.002	0.011	21.892	-0.010	-0.010	0.000	0.000	0.000	0.000
147	C	157	ASN	0	0.003	-0.030	24.372	0.006	0.006	0.000	0.000	0.000	0.000
148	C	158	GLY	0	0.022	0.034	25.817	0.004	0.004	0.000	0.000	0.000	0.000
149	C	159	ARG	1	0.839	0.922	27.452	0.042	0.042	0.000	0.000	0.000	0.000
150	C	160	CYS	0	-0.009	0.016	26.075	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	161	LEU	0	-0.079	-0.025	24.441	0.003	0.003	0.000	0.000	0.000	0.000
152	C	162	THR	0	0.070	0.016	24.354	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	163	GLN	0	0.007	-0.015	25.767	0.000	0.000	0.000	0.000	0.000	0.000
154	C	164	SER	0	-0.019	0.012	27.023	0.002	0.002	0.000	0.000	0.000	0.000
155	C	165	PRO	0	0.068	0.023	27.186	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	166	THR	0	0.076	0.039	22.651	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	167	SER	0	-0.003	0.018	24.877	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	168	SER	0	-0.018	-0.032	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	169	ARG	1	0.709	0.842	22.113	0.045	0.045	0.000	0.000	0.000	0.000
160	C	170	LEU	0	0.009	-0.004	19.865	-0.005	-0.005	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.023	-0.012	22.688	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	172	HIS	0	0.012	0.004	25.201	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	173	LEU	0	0.032	0.018	17.822	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	174	GLY	0	-0.016	0.004	21.436	-0.009	-0.009	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.822	0.893	23.044	0.063	0.063	0.000	0.000	0.000	0.000
166	C	176	GLU	-1	-0.792	-0.909	24.736	-0.060	-0.060	0.000	0.000	0.000	0.000
167	C	177	PHE	0	0.048	0.030	15.485	0.000	0.000	0.000	0.000	0.000	0.000
168	C	178	PHE	0	0.023	0.016	16.219	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	179	LYS	1	0.878	0.937	20.187	0.065	0.065	0.000	0.000	0.000	0.000
170	C	180	PRO	0	-0.022	0.005	22.995	0.001	0.001	0.000	0.000	0.000	0.000
171	C	181	TYR	0	0.062	0.037	14.043	0.001	0.001	0.000	0.000	0.000	0.000
172	C	182	PHE	0	-0.029	-0.032	18.279	0.002	0.002	0.000	0.000	0.000	0.000
173	C	183	ASP	-1	-0.825	-0.922	20.948	-0.061	-0.061	0.000	0.000	0.000	0.000
174	C	184	LEU	0	-0.002	0.017	20.744	0.004	0.004	0.000	0.000	0.000	0.000
175	C	185	ARG	1	0.926	0.967	14.492	0.133	0.133	0.000	0.000	0.000	0.000
176	C	186	ALA	0	-0.068	-0.030	21.230	0.002	0.002	0.000	0.000	0.000	0.000
177	C	187	ALA	0	-0.042	-0.019	23.861	0.005	0.005	0.000	0.000	0.000	0.000
178	C	188	TYR	0	-0.036	-0.030	25.332	0.003	0.003	0.000	0.000	0.000	0.000
179	C	189	PRO	0	0.055	0.032	22.262	-0.005	-0.005	0.000	0.000	0.000	0.000
180	C	190	ASN	0	0.008	-0.009	21.779	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	191	ARG	1	0.912	0.972	23.264	0.056	0.056	0.000	0.000	0.000	0.000
182	C	192	CYS	0	-0.029	-0.022	18.897	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	193	THR	0	0.070	0.039	17.402	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	194	THR	0	-0.068	-0.041	16.290	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	195	PHE	0	-0.028	0.008	14.266	-0.011	-0.011	0.000	0.000	0.000	0.000
186	C	196	PRO	0	0.008	0.010	9.706	0.011	0.011	0.000	0.000	0.000	0.000
187	C	197	PHE	0	0.048	0.018	7.590	-0.014	-0.014	0.000	0.000	0.000	0.000
188	C	198	LYS	1	0.885	0.966	9.541	0.160	0.160	0.000	0.000	0.000	0.000
189	C	199	ILE	0	0.037	0.012	9.996	-0.046	-0.046	0.000	0.000	0.000	0.000
190	C	200	SER	0	-0.078	-0.044	12.523	0.039	0.039	0.000	0.000	0.000	0.000
191	C	201	MET	0	0.028	0.017	13.780	-0.025	-0.025	0.000	0.000	0.000	0.000
192	C	202	LYS	1	0.826	0.915	11.771	0.196	0.196	0.000	0.000	0.000	0.000
193	C	203	HIS	0	-0.046	-0.043	14.297	0.022	0.022	0.000	0.000	0.000	0.000
194	C	204	MET	0	-0.091	-0.032	18.072	0.008	0.008	0.000	0.000	0.000	0.000
195	C	205	ASP	-1	-0.777	-0.876	20.552	-0.057	-0.057	0.000	0.000	0.000	0.000
196	C	206	PHE	0	-0.052	-0.019	23.387	0.001	0.001	0.000	0.000	0.000	0.000
197	C	207	SER	0	0.052	0.009	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	208	TYR	0	-0.017	0.013	27.112	0.000	0.000	0.000	0.000	0.000	0.000
199	C	209	GLN	0	-0.028	-0.046	26.315	0.003	0.003	0.000	0.000	0.000	0.000
200	C	210	LEU	0	0.068	0.044	24.729	-0.004	-0.004	0.000	0.000	0.000	0.000
201	C	211	VAL	0	0.048	0.030	25.400	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	212	LYS	1	0.892	0.931	26.024	0.037	0.037	0.000	0.000	0.000	0.000
203	C	213	VAL	0	0.013	0.023	20.578	-0.004	-0.004	0.000	0.000	0.000	0.000
204	C	214	ALA	0	0.072	0.050	21.922	-0.006	-0.006	0.000	0.000	0.000	0.000
205	C	215	LYS	1	0.769	0.866	22.233	0.024	0.024	0.000	0.000	0.000	0.000
206	C	216	SER	0	-0.097	-0.058	19.923	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	217	LEU	0	-0.009	0.006	16.750	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	218	ASP	-1	-0.789	-0.877	16.840	-0.046	-0.046	0.000	0.000	0.000	0.000
209	C	219	LYS	1	0.771	0.856	17.981	0.043	0.043	0.000	0.000	0.000	0.000
210	C	220	LEU	0	-0.014	0.005	13.648	-0.007	-0.007	0.000	0.000	0.000	0.000
211	C	221	PRO	0	-0.050	-0.023	11.596	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	222	HIS	1	0.766	0.877	7.888	0.304	0.304	0.000	0.000	0.000	0.000
213	C	223	LEU	0	0.046	0.020	6.467	0.048	0.048	0.000	0.000	0.000	0.000
214	C	224	SER	0	0.012	-0.016	10.231	-0.060	-0.060	0.000	0.000	0.000	0.000
215	C	225	ASP	-1	-0.765	-0.832	12.139	0.035	0.035	0.000	0.000	0.000	0.000
216	C	226	GLY	0	0.079	0.041	14.258	0.021	0.021	0.000	0.000	0.000	0.000
217	C	227	LEU	0	-0.027	-0.011	16.495	-0.023	-0.023	0.000	0.000	0.000	0.000
218	C	228	ILE	0	-0.060	-0.022	15.622	0.013	0.013	0.000	0.000	0.000	0.000
219	C	229	PHE	0	0.079	0.026	18.249	-0.008	-0.008	0.000	0.000	0.000	0.000
220	C	230	THR	0	-0.026	-0.032	20.006	0.002	0.002	0.000	0.000	0.000	0.000
221	C	231	PRO	0	0.050	0.045	22.412	-0.002	-0.002	0.000	0.000	0.000	0.000
222	C	232	VAL	0	0.030	-0.002	25.777	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	233	LYS	1	0.827	0.892	27.260	0.018	0.018	0.000	0.000	0.000	0.000
224	C	234	ALA	0	0.029	0.045	26.849	0.002	0.002	0.000	0.000	0.000	0.000
225	C	235	PRO	0	-0.025	-0.012	27.065	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	236	TYR	0	0.027	0.015	16.873	0.007	0.007	0.000	0.000	0.000	0.000
227	C	237	THR	0	0.004	-0.022	22.223	0.002	0.002	0.000	0.000	0.000	0.000
228	C	238	ALA	0	-0.038	-0.012	21.594	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	239	GLY	0	-0.023	-0.004	20.933	0.002	0.002	0.000	0.000	0.000	0.000
230	C	240	GLY	0	-0.044	-0.032	20.318	0.000	0.000	0.000	0.000	0.000	0.000
231	C	241	LYS	1	0.961	0.975	21.083	-0.066	-0.066	0.000	0.000	0.000	0.000
232	C	242	ASP	-1	-0.794	-0.892	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.029	-0.015	24.127	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	244	LEU	0	0.042	0.042	25.924	0.000	0.000	0.000	0.000	0.000	0.000
235	C	245	LEU	0	-0.016	0.011	18.176	-0.006	-0.006	0.000	0.000	0.000	0.000
236	C	246	LEU	0	0.032	0.020	21.754	0.008	0.008	0.000	0.000	0.000	0.000
237	C	247	LYS	1	0.882	0.941	16.685	-0.083	-0.083	0.000	0.000	0.000	0.000
238	C	248	TRP	0	-0.001	-0.007	19.248	0.008	0.008	0.000	0.000	0.000	0.000
239	C	249	LYS	1	0.869	0.949	18.248	-0.046	-0.046	0.000	0.000	0.000	0.000
240	C	250	PRO	0	0.031	0.007	18.482	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	251	GLU	-1	-0.836	-0.911	21.536	0.024	0.024	0.000	0.000	0.000	0.000
242	C	252	GLN	0	-0.011	-0.021	22.455	0.006	0.006	0.000	0.000	0.000	0.000
243	C	253	GLU	-1	-0.964	-0.983	16.493	0.075	0.075	0.000	0.000	0.000	0.000
244	C	254	ASN	0	-0.033	-0.019	20.012	0.009	0.009	0.000	0.000	0.000	0.000
245	C	255	THR	0	0.035	0.013	21.000	-0.009	-0.009	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.033	-0.025	22.634	0.010	0.010	0.000	0.000	0.000	0.000
247	C	257	ASP	-1	-0.853	-0.927	22.931	0.105	0.105	0.000	0.000	0.000	0.000
248	C	258	PHE	0	-0.006	0.002	25.971	-0.003	-0.003	0.000	0.000	0.000	0.000
249	C	259	LYS	1	0.858	0.948	29.707	-0.058	-0.058	0.000	0.000	0.000	0.000
250	C	260	LEU	0	-0.037	-0.008	31.854	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	261	ILE	0	-0.048	-0.037	34.170	0.000	0.000	0.000	0.000	0.000	0.000
252	C	262	LEU	0	0.007	-0.012	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	263	ASP	-1	-0.806	-0.857	40.795	0.028	0.028	0.000	0.000	0.000	0.000
254	C	264	ILE	0	0.002	-0.021	42.757	0.000	0.000	0.000	0.000	0.000	0.000
255	C	265	PRO	0	-0.025	0.003	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	284	TYR	0	-0.003	-0.026	47.194	0.000	0.000	0.000	0.000	0.000	0.000
257	C	285	ASP	-1	-0.927	-0.961	47.064	0.019	0.019	0.000	0.000	0.000	0.000
258	C	286	VAL	0	-0.054	-0.028	45.476	0.000	0.000	0.000	0.000	0.000	0.000
259	C	287	LYS	1	0.780	0.884	40.769	-0.021	-0.021	0.000	0.000	0.000	0.000
260	C	288	PRO	0	0.003	0.011	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	289	VAL	0	0.002	0.012	41.595	0.000	0.000	0.000	0.000	0.000	0.000
262	C	290	PHE	0	-0.013	-0.013	36.690	0.001	0.001	0.000	0.000	0.000	0.000
263	C	291	SER	0	0.035	-0.007	37.165	0.001	0.001	0.000	0.000	0.000	0.000
264	C	292	LEU	0	-0.018	-0.004	31.905	0.002	0.002	0.000	0.000	0.000	0.000
265	C	293	TYR	0	-0.051	-0.036	34.795	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	294	VAL	0	0.003	-0.001	31.073	0.004	0.004	0.000	0.000	0.000	0.000
267	C	295	TRP	0	-0.040	-0.005	28.613	-0.005	-0.005	0.000	0.000	0.000	0.000
268	C	296	GLN	0	-0.002	-0.002	32.430	0.003	0.003	0.000	0.000	0.000	0.000
269	C	297	GLY	0	-0.012	-0.007	34.672	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	298	GLY	0	0.048	0.011	33.832	0.004	0.004	0.000	0.000	0.000	0.000
271	C	299	ALA	0	-0.026	-0.023	35.419	-0.002	-0.002	0.000	0.000	0.000	0.000
272	C	300	ASP	-1	-0.747	-0.830	32.219	0.059	0.059	0.000	0.000	0.000	0.000
273	C	301	VAL	0	0.050	0.017	32.321	-0.002	-0.002	0.000	0.000	0.000	0.000
274	C	302	ASN	0	-0.059	-0.048	34.976	-0.004	-0.004	0.000	0.000	0.000	0.000
275	C	303	SER	0	0.003	0.002	37.778	-0.003	-0.003	0.000	0.000	0.000	0.000
276	C	304	ARG	1	0.987	0.982	34.279	-0.052	-0.052	0.000	0.000	0.000	0.000
277	C	305	LEU	0	-0.069	-0.025	37.817	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	306	LYS	1	0.936	0.977	40.419	-0.036	-0.036	0.000	0.000	0.000	0.000
279	C	307	HIS	0	-0.036	-0.017	37.502	0.002	0.002	0.000	0.000	0.000	0.000
280	C	308	PHE	0	-0.019	-0.004	37.582	0.000	0.000	0.000	0.000	0.000	0.000
281	C	309	ASP	-1	-0.914	-0.931	42.039	0.028	0.028	0.000	0.000	0.000	0.000
282	C	310	GLN	0	-0.063	-0.054	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	311	PRO	0	-0.080	-0.014	45.375	-0.001	-0.001	0.000	0.000	0.000	0.000
284	C	312	PHE	0	0.057	-0.018	43.168	0.000	0.000	0.000	0.000	0.000	0.000
285	C	313	ASP	-1	-0.848	-0.941	41.306	0.033	0.033	0.000	0.000	0.000	0.000
286	C	314	ARG	1	0.940	0.981	44.425	-0.023	-0.023	0.000	0.000	0.000	0.000
287	C	315	LYS	1	0.897	0.954	47.598	-0.027	-0.027	0.000	0.000	0.000	0.000
288	C	316	GLU	-1	-0.826	-0.903	42.711	0.032	0.032	0.000	0.000	0.000	0.000
289	C	317	PHE	0	0.010	-0.008	42.376	0.001	0.001	0.000	0.000	0.000	0.000
290	C	318	GLU	-1	-0.971	-0.973	44.901	0.025	0.025	0.000	0.000	0.000	0.000
291	C	319	ILE	0	-0.041	-0.017	42.859	0.001	0.001	0.000	0.000	0.000	0.000
292	C	320	LEU	0	-0.008	0.000	39.288	0.001	0.001	0.000	0.000	0.000	0.000
293	C	321	GLU	-1	-0.821	-0.896	40.308	0.033	0.033	0.000	0.000	0.000	0.000
294	C	322	ARG	1	0.844	0.902	40.995	-0.035	-0.035	0.000	0.000	0.000	0.000
295	C	323	THR	0	-0.126	-0.069	35.663	0.003	0.003	0.000	0.000	0.000	0.000
296	C	324	TYR	0	-0.059	-0.053	33.082	0.005	0.005	0.000	0.000	0.000	0.000
297	C	325	ARG	1	1.061	1.046	36.701	-0.039	-0.039	0.000	0.000	0.000	0.000
298	C	326	LYS	1	0.794	0.904	36.974	-0.026	-0.026	0.000	0.000	0.000	0.000
299	C	327	PHE	0	-0.042	-0.042	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	328	ALA	0	-0.008	0.015	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
301	C	329	GLU	-1	-0.731	-0.872	36.709	0.030	0.030	0.000	0.000	0.000	0.000
302	C	330	LEU	0	-0.025	-0.004	30.996	0.000	0.000	0.000	0.000	0.000	0.000
303	C	331	SER	0	0.013	-0.013	33.996	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	332	VAL	0	-0.041	0.004	34.630	0.001	0.001	0.000	0.000	0.000	0.000
305	C	333	SER	0	0.009	-0.024	35.810	-0.002	-0.002	0.000	0.000	0.000	0.000
306	C	334	ASP	-1	-0.786	-0.921	37.918	0.020	0.020	0.000	0.000	0.000	0.000
307	C	335	GLU	-1	-0.986	-0.965	36.517	0.017	0.017	0.000	0.000	0.000	0.000
308	C	336	GLU	-1	-0.834	-0.898	33.020	0.027	0.027	0.000	0.000	0.000	0.000
309	C	337	TRP	0	-0.032	-0.012	35.519	0.002	0.002	0.000	0.000	0.000	0.000
310	C	338	GLN	0	0.001	-0.029	38.098	0.001	0.001	0.000	0.000	0.000	0.000
311	C	339	ASN	0	-0.030	-0.022	33.228	0.001	0.001	0.000	0.000	0.000	0.000
312	C	340	LEU	0	-0.025	0.002	32.564	0.002	0.002	0.000	0.000	0.000	0.000
313	C	341	LYS	1	0.924	0.974	35.041	-0.021	-0.021	0.000	0.000	0.000	0.000
314	C	342	ASN	0	-0.046	-0.025	35.667	0.001	0.001	0.000	0.000	0.000	0.000
315	C	343	LEU	0	-0.026	0.017	31.390	0.000	0.000	0.000	0.000	0.000	0.000
316	C	344	GLU	-1	-0.891	-0.954	34.737	0.033	0.033	0.000	0.000	0.000	0.000
317	C	345	GLN	0	0.026	0.014	29.914	0.002	0.002	0.000	0.000	0.000	0.000
318	C	346	PRO	0	-0.032	-0.016	35.200	0.000	0.000	0.000	0.000	0.000	0.000
319	C	347	LEU	0	0.052	0.006	33.661	0.003	0.003	0.000	0.000	0.000	0.000
320	C	348	ASN	0	-0.027	0.005	35.559	0.001	0.001	0.000	0.000	0.000	0.000
321	C	349	GLY	0	0.038	0.016	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	350	ARG	1	0.842	0.922	28.405	-0.055	-0.055	0.000	0.000	0.000	0.000
323	C	351	ILE	0	-0.005	0.011	26.628	-0.004	-0.004	0.000	0.000	0.000	0.000
324	C	352	VAL	0	-0.024	-0.026	27.425	0.003	0.003	0.000	0.000	0.000	0.000
325	C	353	GLU	-1	-0.753	-0.831	20.475	0.118	0.118	0.000	0.000	0.000	0.000
326	C	354	CYS	0	-0.073	-0.030	24.711	0.000	0.000	0.000	0.000	0.000	0.000
327	C	355	ALA	0	0.086	0.058	24.298	0.000	0.000	0.000	0.000	0.000	0.000
328	C	356	LYS	1	0.834	0.914	26.265	-0.029	-0.029	0.000	0.000	0.000	0.000
329	C	357	ASN	0	0.043	0.020	29.453	-0.003	-0.003	0.000	0.000	0.000	0.000
330	C	358	GLN	0	0.017	0.003	30.101	0.000	0.000	0.000	0.000	0.000	0.000
331	C	359	GLU	-1	-0.979	-0.974	31.927	0.008	0.008	0.000	0.000	0.000	0.000
332	C	360	THR	0	-0.027	-0.017	33.969	-0.001	-0.001	0.000	0.000	0.000	0.000
333	C	361	GLY	0	-0.055	-0.023	34.252	0.000	0.000	0.000	0.000	0.000	0.000
334	C	362	ALA	0	0.004	0.007	34.716	0.002	0.002	0.000	0.000	0.000	0.000
335	C	363	TRP	0	0.019	-0.018	29.333	0.001	0.001	0.000	0.000	0.000	0.000
336	C	364	GLU	-1	-0.817	-0.888	29.500	0.029	0.029	0.000	0.000	0.000	0.000
337	C	365	MET	0	-0.047	-0.021	27.077	0.005	0.005	0.000	0.000	0.000	0.000
338	C	366	LEU	0	0.007	-0.005	21.798	-0.003	-0.003	0.000	0.000	0.000	0.000
339	C	367	ARG	1	0.864	0.922	19.336	-0.090	-0.090	0.000	0.000	0.000	0.000
340	C	368	PHE	0	0.024	0.002	24.077	-0.002	-0.002	0.000	0.000	0.000	0.000
341	C	369	ARG	1	0.777	0.860	17.069	-0.132	-0.132	0.000	0.000	0.000	0.000
342	C	370	ASP	-1	-0.828	-0.903	23.854	0.072	0.072	0.000	0.000	0.000	0.000
343	C	371	ASP	-1	-0.903	-0.938	19.889	0.138	0.138	0.000	0.000	0.000	0.000
344	C	372	LYS	1	0.843	0.912	18.844	-0.137	-0.137	0.000	0.000	0.000	0.000
345	C	373	LEU	0	-0.008	0.002	24.076	-0.008	-0.008	0.000	0.000	0.000	0.000
346	C	374	ASN	0	-0.071	-0.059	27.516	-0.002	-0.002	0.000	0.000	0.000	0.000
347	C	375	GLY	0	0.015	0.021	27.560	0.002	0.002	0.000	0.000	0.000	0.000
348	C	376	ASN	0	0.065	-0.004	23.448	0.006	0.006	0.000	0.000	0.000	0.000
349	C	377	HIS	0	-0.011	0.007	27.771	-0.008	-0.008	0.000	0.000	0.000	0.000
350	C	378	THR	0	0.078	0.027	29.627	0.000	0.000	0.000	0.000	0.000	0.000
351	C	379	SER	0	-0.006	-0.003	31.063	0.001	0.001	0.000	0.000	0.000	0.000
352	C	380	VAL	0	-0.065	-0.034	24.961	-0.001	-0.001	0.000	0.000	0.000	0.000
353	C	381	VAL	0	0.057	0.046	26.143	0.006	0.006	0.000	0.000	0.000	0.000
354	C	382	GLN	0	-0.003	-0.008	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
355	C	383	LYS	1	0.783	0.857	26.532	-0.049	-0.049	0.000	0.000	0.000	0.000
356	C	384	VAL	0	0.010	0.010	24.066	0.000	0.000	0.000	0.000	0.000	0.000
357	C	385	LEU	0	0.002	0.004	26.464	-0.003	-0.003	0.000	0.000	0.000	0.000
358	C	386	GLU	-1	-0.871	-0.914	28.626	0.035	0.035	0.000	0.000	0.000	0.000
359	C	387	SER	0	0.022	0.002	24.538	-0.003	-0.003	0.000	0.000	0.000	0.000
360	C	388	ILE	0	-0.002	0.003	26.235	-0.003	-0.003	0.000	0.000	0.000	0.000
361	C	389	ASN	0	-0.083	-0.044	27.872	-0.004	-0.004	0.000	0.000	0.000	0.000
362	C	390	ASP	-1	-0.920	-0.944	27.700	0.025	0.025	0.000	0.000	0.000	0.000
363	C	391	SER	0	-0.092	-0.036	25.612	-0.002	-0.002	0.000	0.000	0.000	0.000
364	C	392	VAL	0	-0.030	-0.019	27.523	0.001	0.001	0.000	0.000	0.000	0.000
365	C	393	SER	0	0.004	-0.046	26.835	-0.002	-0.002	0.000	0.000	0.000	0.000
366	C	394	LEU	0	0.004	-0.012	23.656	-0.003	-0.003	0.000	0.000	0.000	0.000
367	C	395	GLU	-1	-0.824	-0.933	26.832	-0.012	-0.012	0.000	0.000	0.000	0.000
368	C	396	ASP	-1	-0.804	-0.848	30.161	0.004	0.004	0.000	0.000	0.000	0.000
369	C	397	LEU	0	-0.072	-0.034	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
370	C	398	GLU	-1	-0.825	-0.905	27.984	-0.025	-0.025	0.000	0.000	0.000	0.000
371	C	399	GLU	-1	-0.916	-0.956	30.324	-0.004	-0.004	0.000	0.000	0.000	0.000
372	C	400	ILE	0	-0.002	-0.005	31.946	0.000	0.000	0.000	0.000	0.000	0.000
373	C	401	VAL	0	-0.053	-0.025	29.892	-0.002	-0.002	0.000	0.000	0.000	0.000
374	C	402	GLY	0	-0.027	-0.027	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	403	ASP	-1	-0.817	-0.906	35.112	-0.010	-0.010	0.000	0.000	0.000	0.000
376	C	404	ILE	0	-0.015	0.008	30.278	0.000	0.000	0.000	0.000	0.000	0.000
377	C	405	LYS	1	0.816	0.905	34.035	0.020	0.020	0.000	0.000	0.000	0.000
378	C	406	ARG	1	0.863	0.924	35.224	0.011	0.011	0.000	0.000	0.000	0.000
379	C	407	CYS	0	0.019	0.022	36.406	0.000	0.000	0.000	0.000	0.000	0.000
380	C	408	TRP	0	-0.046	-0.021	29.001	-0.001	-0.001	0.000	0.000	0.000	0.000
381	C	409	ASP	-1	-0.902	-0.979	36.310	-0.020	-0.020	0.000	0.000	0.000	0.000
382	C	410	GLU	-1	-0.910	-0.937	39.364	-0.010	-0.010	0.000	0.000	0.000	0.000
383	C	411	ARG	1	0.863	0.929	33.923	0.016	0.016	0.000	0.000	0.000	0.000
384	C	412	ARG	1	0.864	0.932	34.865	0.025	0.025	0.000	0.000	0.000	0.000
385	C	413	ALA	0	-0.024	-0.010	39.816	0.000	0.000	0.000	0.000	0.000	0.000
386	C	414	ASN	0	-0.008	-0.006	42.640	0.000	0.000	0.000	0.000	0.000	0.000
387	C	415	MET	0	-0.055	0.000	39.838	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:11:PRO)