FMO DATABASE

FMODB ID: ZNYVN

Calculation Name: 2TMG-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2TMG

Chain ID: C

ChEMBL ID:

UniProt ID: P96110

Base Structure: X-ray

Registration Date: 2023-09-26

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	408
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7103318.626165
FMO2-HF: Nuclear repulsion	6945537.690937
FMO2-HF: Total energy	-157780.935228
FMO2-MP2: Total energy	-158243.430281

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:4:SER)

Summations of interaction energy for fragment #1(C:4:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-31.288	-24.145	13.499	-9.099	-11.541	-0.028

Interaction energy analysis for fragmet #1(C:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	6	TYR	0	-0.067	-0.037	2.332	-4.008	-1.173	2.289	-2.187	-2.937	0.019
4	C	7	GLU	-1	-0.909	-0.962	2.413	-16.427	-11.347	3.117	-3.342	-4.854	-0.010
5	C	8	MET	0	0.051	0.027	3.012	-1.085	-0.161	0.025	-0.312	-0.638	0.000
6	C	9	ALA	0	-0.043	-0.014	4.916	0.031	0.150	-0.001	-0.009	-0.109	0.000
7	C	10	VAL	0	-0.031	-0.023	7.008	-0.180	-0.180	0.000	0.000	0.000	0.000
8	C	11	GLU	-1	-0.932	-0.961	6.860	-0.452	-0.452	0.000	0.000	0.000	0.000
9	C	12	GLN	0	-0.026	-0.023	9.177	0.007	0.007	0.000	0.000	0.000	0.000
10	C	13	PHE	0	-0.025	-0.006	11.407	-0.007	-0.007	0.000	0.000	0.000	0.000
11	C	14	ASN	0	0.059	0.008	11.214	0.022	0.022	0.000	0.000	0.000	0.000
12	C	15	ARG	1	0.983	1.010	11.882	-0.074	-0.074	0.000	0.000	0.000	0.000
13	C	16	ALA	0	0.030	0.004	15.448	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	17	ALA	0	-0.043	-0.029	16.602	-0.004	-0.004	0.000	0.000	0.000	0.000
15	C	18	SER	0	-0.025	0.000	17.524	-0.010	-0.010	0.000	0.000	0.000	0.000
16	C	19	LEU	0	-0.057	-0.026	19.472	0.002	0.002	0.000	0.000	0.000	0.000
17	C	20	MET	0	-0.092	-0.019	21.558	0.004	0.004	0.000	0.000	0.000	0.000
18	C	21	ASP	-1	-0.874	-0.939	22.818	-0.030	-0.030	0.000	0.000	0.000	0.000
19	C	22	LEU	0	-0.076	-0.034	19.293	0.001	0.001	0.000	0.000	0.000	0.000
20	C	23	GLU	-1	-0.846	-0.928	22.010	-0.043	-0.043	0.000	0.000	0.000	0.000
21	C	24	SER	0	0.011	-0.004	20.269	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	25	ASP	-1	-0.852	-0.938	19.292	-0.079	-0.079	0.000	0.000	0.000	0.000
23	C	26	LEU	0	-0.022	-0.013	19.812	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	27	ALA	0	0.033	0.000	17.222	0.005	0.005	0.000	0.000	0.000	0.000
25	C	28	GLU	-1	-0.806	-0.877	13.908	-0.157	-0.157	0.000	0.000	0.000	0.000
26	C	29	VAL	0	-0.080	-0.049	15.007	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	30	LEU	0	-0.071	-0.030	16.112	0.004	0.004	0.000	0.000	0.000	0.000
28	C	31	ARG	1	0.882	0.939	11.110	0.113	0.113	0.000	0.000	0.000	0.000
29	C	32	ARG	1	0.878	0.940	11.141	0.253	0.253	0.000	0.000	0.000	0.000
30	C	33	PRO	0	-0.039	-0.020	10.037	0.007	0.007	0.000	0.000	0.000	0.000
31	C	34	LYS	1	0.941	0.951	12.948	0.068	0.068	0.000	0.000	0.000	0.000
32	C	35	ARG	1	0.894	0.938	15.680	0.109	0.109	0.000	0.000	0.000	0.000
33	C	36	VAL	0	0.022	0.011	11.003	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	37	LEU	0	-0.021	0.002	14.049	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	38	ILE	0	-0.007	-0.017	12.626	-0.021	-0.021	0.000	0.000	0.000	0.000
36	C	39	VAL	0	-0.012	0.003	16.072	0.015	0.015	0.000	0.000	0.000	0.000
37	C	40	GLU	-1	-0.744	-0.802	18.315	-0.236	-0.236	0.000	0.000	0.000	0.000
38	C	41	PHE	0	-0.017	-0.010	20.452	0.015	0.015	0.000	0.000	0.000	0.000
39	C	42	PRO	0	-0.011	-0.002	24.208	0.003	0.003	0.000	0.000	0.000	0.000
40	C	43	VAL	0	0.030	0.001	26.038	0.003	0.003	0.000	0.000	0.000	0.000
41	C	44	ARG	1	0.872	0.945	28.775	0.041	0.041	0.000	0.000	0.000	0.000
42	C	45	MET	0	0.025	0.013	27.457	0.003	0.003	0.000	0.000	0.000	0.000
43	C	46	ASP	-1	-0.804	-0.867	32.200	-0.016	-0.016	0.000	0.000	0.000	0.000
44	C	47	ASP	-1	-0.907	-0.926	33.878	-0.025	-0.025	0.000	0.000	0.000	0.000
45	C	48	GLY	0	0.003	-0.004	35.617	0.000	0.000	0.000	0.000	0.000	0.000
46	C	49	HIS	1	0.743	0.843	29.572	0.032	0.032	0.000	0.000	0.000	0.000
47	C	50	VAL	0	-0.031	-0.031	29.504	0.000	0.000	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.866	-0.917	25.187	-0.047	-0.047	0.000	0.000	0.000	0.000
49	C	52	VAL	0	-0.018	-0.021	22.237	0.001	0.001	0.000	0.000	0.000	0.000
50	C	53	PHE	0	0.010	0.005	20.869	0.001	0.001	0.000	0.000	0.000	0.000
51	C	54	THR	0	-0.027	-0.082	14.912	-0.011	-0.011	0.000	0.000	0.000	0.000
52	C	55	GLY	0	-0.064	-0.033	16.893	0.012	0.012	0.000	0.000	0.000	0.000
53	C	56	TYR	0	-0.020	-0.014	12.323	-0.050	-0.050	0.000	0.000	0.000	0.000
54	C	57	ARG	1	0.787	0.863	14.865	0.130	0.130	0.000	0.000	0.000	0.000
55	C	58	VAL	0	-0.032	-0.021	10.759	-0.028	-0.028	0.000	0.000	0.000	0.000
56	C	59	GLN	0	-0.063	-0.044	14.049	0.026	0.026	0.000	0.000	0.000	0.000
57	C	60	HIS	0	0.013	0.063	12.112	-0.021	-0.021	0.000	0.000	0.000	0.000
58	C	61	ASN	0	0.058	0.040	14.447	-0.007	-0.007	0.000	0.000	0.000	0.000
59	C	62	VAL	0	0.023	-0.007	17.579	0.001	0.001	0.000	0.000	0.000	0.000
60	C	63	ALA	0	-0.016	0.017	21.163	0.003	0.003	0.000	0.000	0.000	0.000
61	C	64	ARG	1	0.893	0.939	22.886	0.004	0.004	0.000	0.000	0.000	0.000
62	C	65	GLY	0	-0.007	0.003	24.118	0.004	0.004	0.000	0.000	0.000	0.000
63	C	66	PRO	0	-0.006	0.013	23.467	-0.005	-0.005	0.000	0.000	0.000	0.000
64	C	67	ALA	0	0.017	0.020	18.941	0.007	0.007	0.000	0.000	0.000	0.000
65	C	68	LYS	1	0.906	0.961	19.900	0.017	0.017	0.000	0.000	0.000	0.000
66	C	69	GLY	0	0.044	-0.001	17.803	0.008	0.008	0.000	0.000	0.000	0.000
67	C	70	GLY	0	-0.040	-0.023	18.668	-0.010	-0.010	0.000	0.000	0.000	0.000
68	C	71	ILE	0	0.002	-0.001	17.343	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	72	ARG	1	0.859	0.900	13.056	-0.016	-0.016	0.000	0.000	0.000	0.000
70	C	73	TYR	0	-0.033	0.008	17.230	-0.029	-0.029	0.000	0.000	0.000	0.000
71	C	74	HIS	0	0.067	0.020	15.291	0.006	0.006	0.000	0.000	0.000	0.000
72	C	75	PRO	0	0.007	0.006	16.545	-0.039	-0.039	0.000	0.000	0.000	0.000
73	C	76	ASP	-1	-0.842	-0.914	12.246	0.060	0.060	0.000	0.000	0.000	0.000
74	C	77	VAL	0	-0.064	-0.008	11.397	-0.048	-0.048	0.000	0.000	0.000	0.000
75	C	78	THR	0	0.033	-0.006	7.388	-0.131	-0.131	0.000	0.000	0.000	0.000
76	C	79	LEU	0	-0.011	-0.006	7.774	-0.036	-0.036	0.000	0.000	0.000	0.000
77	C	80	ASP	-1	-0.820	-0.918	1.912	-11.799	-13.647	8.070	-3.246	-2.975	-0.037
78	C	81	GLU	-1	-0.756	-0.873	4.805	0.601	0.634	-0.001	-0.003	-0.028	0.000
79	C	82	VAL	0	-0.015	-0.006	7.085	0.252	0.252	0.000	0.000	0.000	0.000
80	C	83	LYS	1	0.947	0.972	6.134	0.883	0.883	0.000	0.000	0.000	0.000
81	C	84	ALA	0	0.040	0.032	5.735	0.160	0.160	0.000	0.000	0.000	0.000
82	C	85	LEU	0	-0.017	-0.011	7.547	0.018	0.018	0.000	0.000	0.000	0.000
83	C	86	ALA	0	-0.051	-0.027	10.772	0.015	0.015	0.000	0.000	0.000	0.000
84	C	87	PHE	0	0.021	0.007	9.692	0.020	0.020	0.000	0.000	0.000	0.000
85	C	88	TRP	0	0.055	0.025	9.655	-0.029	-0.029	0.000	0.000	0.000	0.000
86	C	89	MET	0	-0.089	-0.027	13.534	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	90	THR	0	-0.002	-0.035	15.265	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	91	TRP	0	0.022	-0.010	12.951	-0.023	-0.023	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.845	0.933	17.488	-0.087	-0.087	0.000	0.000	0.000	0.000
90	C	93	THR	0	-0.014	-0.020	19.311	0.000	0.000	0.000	0.000	0.000	0.000
91	C	94	ALA	0	-0.001	0.013	20.832	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	95	VAL	0	0.006	0.017	20.735	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	96	MET	0	-0.019	-0.009	23.582	0.000	0.000	0.000	0.000	0.000	0.000
94	C	97	ASN	0	-0.030	-0.011	25.284	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	98	LEU	0	-0.005	-0.004	24.525	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	99	PRO	0	-0.014	0.024	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	100	PHE	0	-0.005	-0.020	22.846	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	101	GLY	0	-0.002	0.002	20.795	0.003	0.003	0.000	0.000	0.000	0.000
99	C	102	GLY	0	0.017	-0.002	16.744	0.010	0.010	0.000	0.000	0.000	0.000
100	C	103	GLY	0	0.010	-0.010	15.277	-0.017	-0.017	0.000	0.000	0.000	0.000
101	C	104	LYS	1	0.899	0.953	13.242	0.035	0.035	0.000	0.000	0.000	0.000
102	C	105	GLY	0	0.026	0.009	14.525	-0.031	-0.031	0.000	0.000	0.000	0.000
103	C	106	GLY	0	-0.010	0.012	15.089	0.029	0.029	0.000	0.000	0.000	0.000
104	C	107	VAL	0	0.001	0.001	15.862	-0.031	-0.031	0.000	0.000	0.000	0.000
105	C	108	ARG	1	0.939	0.969	12.325	0.306	0.306	0.000	0.000	0.000	0.000
106	C	109	VAL	0	-0.013	0.005	16.835	0.007	0.007	0.000	0.000	0.000	0.000
107	C	110	ASP	-1	-0.839	-0.934	19.975	0.032	0.032	0.000	0.000	0.000	0.000
108	C	111	PRO	0	-0.007	-0.016	21.841	0.000	0.000	0.000	0.000	0.000	0.000
109	C	112	LYS	1	0.910	0.959	24.311	-0.047	-0.047	0.000	0.000	0.000	0.000
110	C	113	LYS	1	0.893	0.954	24.829	-0.020	-0.020	0.000	0.000	0.000	0.000
111	C	114	LEU	0	0.013	0.028	25.311	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	115	SER	0	-0.015	-0.064	28.903	0.004	0.004	0.000	0.000	0.000	0.000
113	C	116	ARG	1	0.843	0.904	31.227	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	117	ARG	1	0.977	0.984	32.190	0.011	0.011	0.000	0.000	0.000	0.000
115	C	118	GLU	-1	-0.718	-0.833	29.719	-0.026	-0.026	0.000	0.000	0.000	0.000
116	C	119	LEU	0	-0.006	0.009	25.456	-0.006	-0.006	0.000	0.000	0.000	0.000
117	C	120	GLU	-1	-0.852	-0.926	28.006	-0.031	-0.031	0.000	0.000	0.000	0.000
118	C	121	ARG	1	0.900	0.946	30.036	0.027	0.027	0.000	0.000	0.000	0.000
119	C	122	LEU	0	0.013	0.012	22.911	-0.005	-0.005	0.000	0.000	0.000	0.000
120	C	123	SER	0	-0.050	-0.039	25.241	-0.008	-0.008	0.000	0.000	0.000	0.000
121	C	124	ARG	1	0.776	0.877	26.223	0.028	0.028	0.000	0.000	0.000	0.000
122	C	125	ARG	1	0.834	0.914	26.266	0.078	0.078	0.000	0.000	0.000	0.000
123	C	126	PHE	0	0.001	0.002	18.424	-0.007	-0.007	0.000	0.000	0.000	0.000
124	C	127	PHE	0	0.043	-0.003	23.766	-0.007	-0.007	0.000	0.000	0.000	0.000
125	C	128	ARG	1	0.869	0.944	25.205	0.054	0.054	0.000	0.000	0.000	0.000
126	C	129	GLU	-1	-0.871	-0.922	23.140	-0.109	-0.109	0.000	0.000	0.000	0.000
127	C	130	ILE	0	-0.052	-0.017	19.745	-0.012	-0.012	0.000	0.000	0.000	0.000
128	C	131	GLN	0	0.024	0.006	22.645	0.006	0.006	0.000	0.000	0.000	0.000
129	C	132	VAL	0	-0.016	-0.009	24.322	0.003	0.003	0.000	0.000	0.000	0.000
130	C	133	ILE	0	-0.058	-0.023	19.430	0.002	0.002	0.000	0.000	0.000	0.000
131	C	134	ILE	0	-0.034	-0.013	21.782	0.003	0.003	0.000	0.000	0.000	0.000
132	C	135	GLY	0	0.057	0.030	24.234	0.001	0.001	0.000	0.000	0.000	0.000
133	C	136	PRO	0	0.010	0.008	26.675	0.000	0.000	0.000	0.000	0.000	0.000
134	C	137	TYR	0	0.036	0.013	28.483	0.004	0.004	0.000	0.000	0.000	0.000
135	C	138	ASN	0	-0.061	-0.032	24.447	0.003	0.003	0.000	0.000	0.000	0.000
136	C	139	ASP	-1	-0.760	-0.841	19.747	-0.088	-0.088	0.000	0.000	0.000	0.000
137	C	140	ILE	0	0.009	0.048	22.903	0.000	0.000	0.000	0.000	0.000	0.000
138	C	141	PRO	0	-0.010	-0.007	21.345	0.007	0.007	0.000	0.000	0.000	0.000
139	C	142	ALA	0	0.029	0.000	21.622	0.009	0.009	0.000	0.000	0.000	0.000
140	C	143	PRO	0	-0.016	0.018	21.557	-0.008	-0.008	0.000	0.000	0.000	0.000
141	C	144	ASP	-1	-0.835	-0.929	16.333	0.013	0.013	0.000	0.000	0.000	0.000
142	C	145	VAL	0	0.003	0.010	17.108	0.007	0.007	0.000	0.000	0.000	0.000
143	C	146	ASN	0	-0.075	-0.056	19.619	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	147	THR	0	0.022	0.022	21.150	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	148	ASN	0	0.029	-0.005	23.788	0.003	0.003	0.000	0.000	0.000	0.000
146	C	149	ALA	0	0.051	0.018	26.831	-0.005	-0.005	0.000	0.000	0.000	0.000
147	C	150	ASP	-1	-0.827	-0.895	29.776	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	151	VAL	0	-0.018	-0.013	24.741	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	152	ILE	0	-0.023	-0.013	24.239	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	153	ALA	0	0.031	0.015	27.797	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	154	TRP	0	0.000	0.016	28.662	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	155	TYR	0	-0.057	-0.019	22.852	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	156	MET	0	-0.029	-0.003	28.638	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	157	ASP	-1	-0.796	-0.885	31.171	-0.028	-0.028	0.000	0.000	0.000	0.000
155	C	158	GLU	-1	-0.832	-0.950	30.249	-0.049	-0.049	0.000	0.000	0.000	0.000
156	C	159	TYR	0	0.012	0.007	29.210	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	160	GLU	-1	-0.881	-0.931	31.546	-0.025	-0.025	0.000	0.000	0.000	0.000
158	C	161	MET	0	-0.049	-0.016	35.167	0.000	0.000	0.000	0.000	0.000	0.000
159	C	162	ASN	0	-0.095	-0.043	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	163	VAL	0	-0.063	-0.034	32.558	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	164	GLY	0	0.001	0.004	35.128	0.001	0.001	0.000	0.000	0.000	0.000
162	C	165	HIS	0	-0.064	-0.042	36.474	0.001	0.001	0.000	0.000	0.000	0.000
163	C	166	THR	0	0.052	0.019	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	167	VAL	0	-0.069	-0.010	31.951	0.000	0.000	0.000	0.000	0.000	0.000
165	C	168	LEU	0	0.028	-0.007	33.157	0.002	0.002	0.000	0.000	0.000	0.000
166	C	169	GLY	0	0.105	0.073	31.429	0.002	0.002	0.000	0.000	0.000	0.000
167	C	170	ILE	0	-0.066	-0.043	27.005	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	171	VAL	0	-0.007	-0.012	25.482	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	172	THR	0	-0.030	-0.003	25.322	0.003	0.003	0.000	0.000	0.000	0.000
170	C	173	GLY	0	-0.047	-0.055	26.925	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.828	0.910	28.355	0.013	0.013	0.000	0.000	0.000	0.000
172	C	175	PRO	0	0.005	0.005	31.251	0.004	0.004	0.000	0.000	0.000	0.000
173	C	176	VAL	0	0.006	0.003	34.370	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	177	GLU	-1	-0.941	-0.980	36.814	0.003	0.003	0.000	0.000	0.000	0.000
175	C	178	LEU	0	-0.025	-0.020	35.375	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	179	GLY	0	0.055	0.027	35.392	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	180	GLY	0	-0.033	0.014	33.083	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	181	SER	0	0.037	0.008	32.886	0.000	0.000	0.000	0.000	0.000	0.000
179	C	182	LYS	1	0.939	0.967	34.420	-0.007	-0.007	0.000	0.000	0.000	0.000
180	C	183	GLY	0	0.060	0.011	34.917	0.000	0.000	0.000	0.000	0.000	0.000
181	C	184	ARG	1	0.945	0.978	28.980	-0.012	-0.012	0.000	0.000	0.000	0.000
182	C	185	GLU	-1	-0.949	-0.982	30.012	0.032	0.032	0.000	0.000	0.000	0.000
183	C	186	GLU	-1	-0.751	-0.834	30.608	0.034	0.034	0.000	0.000	0.000	0.000
184	C	187	ALA	0	-0.006	0.013	28.931	0.003	0.003	0.000	0.000	0.000	0.000
185	C	188	THR	0	-0.006	-0.016	25.062	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	189	GLY	0	0.033	0.030	27.686	0.004	0.004	0.000	0.000	0.000	0.000
187	C	190	ARG	1	0.751	0.793	30.288	-0.030	-0.030	0.000	0.000	0.000	0.000
188	C	191	GLY	0	-0.013	-0.003	28.964	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	192	VAL	0	0.058	0.018	26.772	0.001	0.001	0.000	0.000	0.000	0.000
190	C	193	LYS	1	0.867	0.940	29.265	-0.035	-0.035	0.000	0.000	0.000	0.000
191	C	194	VAL	0	-0.051	-0.028	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	195	CYS	0	-0.046	-0.011	27.354	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	196	ALA	0	0.033	0.025	30.876	0.000	0.000	0.000	0.000	0.000	0.000
194	C	197	GLY	0	0.012	-0.002	32.185	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	198	LEU	0	0.034	0.029	32.488	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	199	ALA	0	-0.024	-0.017	30.648	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	200	MET	0	0.015	0.024	32.669	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	201	ASP	-1	-0.899	-0.941	35.857	0.035	0.035	0.000	0.000	0.000	0.000
199	C	202	VAL	0	-0.055	-0.021	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	203	LEU	0	-0.104	-0.058	32.120	0.000	0.000	0.000	0.000	0.000	0.000
201	C	204	GLY	0	-0.030	0.000	35.793	0.000	0.000	0.000	0.000	0.000	0.000
202	C	205	ILE	0	-0.146	-0.071	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	206	ASP	-1	-0.839	-0.938	39.561	0.035	0.035	0.000	0.000	0.000	0.000
204	C	207	PRO	0	0.031	-0.005	39.570	0.002	0.002	0.000	0.000	0.000	0.000
205	C	208	LYS	1	0.964	1.012	40.605	-0.029	-0.029	0.000	0.000	0.000	0.000
206	C	209	LYS	1	0.919	0.957	42.846	-0.044	-0.044	0.000	0.000	0.000	0.000
207	C	210	ALA	0	-0.025	0.006	37.488	0.002	0.002	0.000	0.000	0.000	0.000
208	C	211	THR	0	-0.026	-0.003	37.388	0.000	0.000	0.000	0.000	0.000	0.000
209	C	212	VAL	0	0.007	-0.019	32.359	0.002	0.002	0.000	0.000	0.000	0.000
210	C	213	ALA	0	0.019	0.023	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	214	VAL	0	-0.016	-0.013	28.775	0.005	0.005	0.000	0.000	0.000	0.000
212	C	215	GLN	0	0.021	0.015	23.391	0.000	0.000	0.000	0.000	0.000	0.000
213	C	216	GLY	0	0.069	0.049	25.773	0.006	0.006	0.000	0.000	0.000	0.000
214	C	217	PHE	0	0.024	-0.013	26.880	-0.009	-0.009	0.000	0.000	0.000	0.000
215	C	218	GLY	0	0.009	0.009	26.785	-0.005	-0.005	0.000	0.000	0.000	0.000
216	C	219	ASN	0	0.024	-0.007	26.753	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	220	VAL	0	0.019	0.003	24.298	-0.004	-0.004	0.000	0.000	0.000	0.000
218	C	221	GLY	0	0.071	0.034	27.363	-0.002	-0.002	0.000	0.000	0.000	0.000
219	C	222	GLN	0	-0.028	-0.009	28.865	-0.007	-0.007	0.000	0.000	0.000	0.000
220	C	223	PHE	0	0.057	0.025	31.380	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	224	ALA	0	-0.005	0.012	29.616	-0.003	-0.003	0.000	0.000	0.000	0.000
222	C	225	ALA	0	0.009	0.006	31.741	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	226	LEU	0	-0.019	-0.021	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
224	C	227	LEU	0	-0.022	-0.011	34.171	-0.003	-0.003	0.000	0.000	0.000	0.000
225	C	228	ILE	0	-0.002	0.003	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
226	C	229	SER	0	-0.037	-0.014	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	230	GLN	0	0.000	-0.011	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
228	C	231	GLU	-1	-0.830	-0.875	39.109	0.030	0.030	0.000	0.000	0.000	0.000
229	C	232	LEU	0	-0.057	-0.025	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	233	GLY	0	-0.024	0.002	40.148	-0.001	-0.001	0.000	0.000	0.000	0.000
231	C	234	SER	0	-0.032	-0.031	37.962	0.001	0.001	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.939	0.964	39.775	-0.045	-0.045	0.000	0.000	0.000	0.000
233	C	236	VAL	0	0.015	0.010	34.927	0.003	0.003	0.000	0.000	0.000	0.000
234	C	237	VAL	0	0.031	0.018	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
235	C	238	ALA	0	0.007	-0.005	34.057	0.001	0.001	0.000	0.000	0.000	0.000
236	C	239	VAL	0	-0.020	0.014	31.981	0.002	0.002	0.000	0.000	0.000	0.000
237	C	240	SER	0	-0.020	-0.039	27.639	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	241	ASP	-1	-0.804	-0.915	29.310	0.083	0.083	0.000	0.000	0.000	0.000
239	C	242	SER	0	-0.004	-0.002	25.435	0.006	0.006	0.000	0.000	0.000	0.000
240	C	243	ARG	1	0.879	0.937	26.715	-0.076	-0.076	0.000	0.000	0.000	0.000
241	C	244	GLY	0	0.039	0.001	29.450	0.006	0.006	0.000	0.000	0.000	0.000
242	C	245	GLY	0	0.015	0.026	31.004	0.001	0.001	0.000	0.000	0.000	0.000
243	C	246	ILE	0	-0.069	-0.011	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	247	TYR	0	0.094	0.035	36.131	0.001	0.001	0.000	0.000	0.000	0.000
245	C	248	ASN	0	0.043	-0.002	38.046	-0.005	-0.005	0.000	0.000	0.000	0.000
246	C	249	PRO	0	0.012	0.010	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	250	GLU	-1	-0.963	-0.976	41.886	0.040	0.040	0.000	0.000	0.000	0.000
248	C	251	GLY	0	-0.047	-0.012	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	252	PHE	0	-0.068	-0.038	37.922	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	253	ASP	-1	-0.784	-0.890	41.085	0.038	0.038	0.000	0.000	0.000	0.000
251	C	254	VAL	0	-0.031	-0.041	36.237	0.000	0.000	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.915	-0.945	38.871	0.034	0.034	0.000	0.000	0.000	0.000
253	C	256	GLU	-1	-0.881	-0.949	40.877	0.039	0.039	0.000	0.000	0.000	0.000
254	C	257	LEU	0	-0.042	-0.026	36.380	0.001	0.001	0.000	0.000	0.000	0.000
255	C	258	ILE	0	-0.036	-0.009	35.512	0.002	0.002	0.000	0.000	0.000	0.000
256	C	259	ARG	1	0.926	0.963	37.502	-0.034	-0.034	0.000	0.000	0.000	0.000
257	C	260	TYR	0	0.030	0.043	38.235	0.000	0.000	0.000	0.000	0.000	0.000
258	C	261	LYS	1	0.881	0.968	30.318	-0.074	-0.074	0.000	0.000	0.000	0.000
259	C	262	LYS	1	0.863	0.946	35.292	-0.037	-0.037	0.000	0.000	0.000	0.000
260	C	263	GLU	-1	-0.954	-0.982	37.106	0.036	0.036	0.000	0.000	0.000	0.000
261	C	264	HIS	1	0.817	0.910	38.344	-0.046	-0.046	0.000	0.000	0.000	0.000
262	C	265	GLY	0	0.021	0.012	34.348	0.002	0.002	0.000	0.000	0.000	0.000
263	C	266	THR	0	-0.082	-0.051	31.930	0.004	0.004	0.000	0.000	0.000	0.000
264	C	267	VAL	0	0.092	0.038	32.519	-0.004	-0.004	0.000	0.000	0.000	0.000
265	C	268	VAL	0	0.008	0.004	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
266	C	269	THR	0	-0.116	-0.055	36.090	-0.002	-0.002	0.000	0.000	0.000	0.000
267	C	270	TYR	0	-0.026	-0.028	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
268	C	271	PRO	0	-0.003	-0.006	40.753	0.002	0.002	0.000	0.000	0.000	0.000
269	C	272	LYS	1	0.925	0.970	43.141	-0.044	-0.044	0.000	0.000	0.000	0.000
270	C	273	GLY	0	0.042	0.009	40.606	0.000	0.000	0.000	0.000	0.000	0.000
271	C	274	GLU	-1	-0.975	-0.966	39.994	0.066	0.066	0.000	0.000	0.000	0.000
272	C	275	ARG	1	0.918	0.953	35.785	-0.069	-0.069	0.000	0.000	0.000	0.000
273	C	276	ILE	0	0.035	0.037	33.155	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	277	THR	0	-0.018	-0.029	29.229	0.004	0.004	0.000	0.000	0.000	0.000
275	C	278	ASN	0	0.012	0.007	25.954	-0.003	-0.003	0.000	0.000	0.000	0.000
276	C	279	GLU	-1	-0.884	-0.959	23.300	0.210	0.210	0.000	0.000	0.000	0.000
277	C	280	GLU	-1	-0.799	-0.894	27.045	0.099	0.099	0.000	0.000	0.000	0.000
278	C	281	LEU	0	-0.036	-0.015	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
279	C	282	LEU	0	-0.051	-0.032	23.439	-0.006	-0.006	0.000	0.000	0.000	0.000
280	C	283	GLU	-1	-0.947	-0.977	27.705	0.133	0.133	0.000	0.000	0.000	0.000
281	C	284	LEU	0	-0.061	-0.023	30.047	-0.008	-0.008	0.000	0.000	0.000	0.000
282	C	285	ASP	-1	-0.983	-0.983	32.698	0.072	0.072	0.000	0.000	0.000	0.000
283	C	286	VAL	0	0.000	0.001	32.518	-0.004	-0.004	0.000	0.000	0.000	0.000
284	C	287	ASP	-1	-0.837	-0.931	33.851	0.060	0.060	0.000	0.000	0.000	0.000
285	C	288	ILE	0	0.007	0.000	30.172	0.003	0.003	0.000	0.000	0.000	0.000
286	C	289	LEU	0	0.033	0.020	25.798	0.000	0.000	0.000	0.000	0.000	0.000
287	C	290	VAL	0	-0.033	-0.037	26.819	0.003	0.003	0.000	0.000	0.000	0.000
288	C	291	PRO	0	0.031	0.017	22.270	-0.001	-0.001	0.000	0.000	0.000	0.000
289	C	292	ALA	0	-0.045	-0.027	23.067	0.003	0.003	0.000	0.000	0.000	0.000
290	C	293	ALA	0	-0.003	-0.024	22.224	-0.010	-0.010	0.000	0.000	0.000	0.000
291	C	294	LEU	0	-0.052	-0.016	17.581	-0.004	-0.004	0.000	0.000	0.000	0.000
292	C	295	GLU	-1	-0.895	-0.959	12.138	0.446	0.446	0.000	0.000	0.000	0.000
293	C	296	GLY	0	-0.043	-0.015	15.790	0.010	0.010	0.000	0.000	0.000	0.000
294	C	297	ALA	0	-0.005	0.005	16.381	-0.016	-0.016	0.000	0.000	0.000	0.000
295	C	298	ILE	0	-0.038	-0.007	19.509	-0.014	-0.014	0.000	0.000	0.000	0.000
296	C	299	HIS	0	0.006	-0.007	17.444	0.035	0.035	0.000	0.000	0.000	0.000
297	C	300	ALA	0	0.060	0.019	17.788	-0.031	-0.031	0.000	0.000	0.000	0.000
298	C	301	GLY	0	-0.021	-0.003	19.493	-0.026	-0.026	0.000	0.000	0.000	0.000
299	C	302	ASN	0	0.054	0.017	21.972	-0.012	-0.012	0.000	0.000	0.000	0.000
300	C	303	ALA	0	0.018	0.033	21.176	-0.019	-0.019	0.000	0.000	0.000	0.000
301	C	304	GLU	-1	-0.925	-0.990	23.227	0.116	0.116	0.000	0.000	0.000	0.000
302	C	305	ARG	1	0.878	0.945	26.518	-0.152	-0.152	0.000	0.000	0.000	0.000
303	C	306	ILE	0	-0.004	0.018	23.970	-0.009	-0.009	0.000	0.000	0.000	0.000
304	C	307	LYS	1	0.956	0.981	28.221	-0.090	-0.090	0.000	0.000	0.000	0.000
305	C	308	ALA	0	-0.016	0.021	28.958	-0.006	-0.006	0.000	0.000	0.000	0.000
306	C	309	LYS	1	0.933	0.970	29.976	-0.056	-0.056	0.000	0.000	0.000	0.000
307	C	310	ALA	0	-0.005	-0.012	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
308	C	311	VAL	0	0.021	0.016	23.325	0.001	0.001	0.000	0.000	0.000	0.000
309	C	312	VAL	0	-0.030	-0.021	24.907	0.001	0.001	0.000	0.000	0.000	0.000
310	C	313	GLU	-1	-0.740	-0.880	19.224	0.172	0.172	0.000	0.000	0.000	0.000
311	C	314	GLY	0	0.026	0.017	22.834	-0.008	-0.008	0.000	0.000	0.000	0.000
312	C	315	ALA	0	-0.043	-0.025	19.613	-0.010	-0.010	0.000	0.000	0.000	0.000
313	C	316	ASN	0	-0.019	-0.025	15.282	-0.018	-0.018	0.000	0.000	0.000	0.000
314	C	317	GLY	0	0.072	0.054	14.371	0.025	0.025	0.000	0.000	0.000	0.000
315	C	318	PRO	0	-0.042	-0.018	15.363	0.035	0.035	0.000	0.000	0.000	0.000
316	C	319	THR	0	-0.035	-0.010	17.842	0.013	0.013	0.000	0.000	0.000	0.000
317	C	320	THR	0	0.016	0.008	13.758	0.012	0.012	0.000	0.000	0.000	0.000
318	C	321	PRO	0	0.064	0.016	10.945	-0.039	-0.039	0.000	0.000	0.000	0.000
319	C	322	GLU	-1	-0.850	-0.931	13.014	0.359	0.359	0.000	0.000	0.000	0.000
320	C	323	ALA	0	-0.036	-0.018	16.459	-0.033	-0.033	0.000	0.000	0.000	0.000
321	C	324	ASP	-1	-0.796	-0.881	16.715	0.144	0.144	0.000	0.000	0.000	0.000
322	C	325	GLU	-1	-0.952	-0.965	17.197	0.117	0.117	0.000	0.000	0.000	0.000
323	C	326	ILE	0	-0.036	-0.015	20.138	-0.018	-0.018	0.000	0.000	0.000	0.000
324	C	327	LEU	0	0.012	-0.006	21.406	-0.016	-0.016	0.000	0.000	0.000	0.000
325	C	328	SER	0	-0.021	-0.009	22.159	-0.015	-0.015	0.000	0.000	0.000	0.000
326	C	329	ARG	1	0.924	0.966	24.150	-0.120	-0.120	0.000	0.000	0.000	0.000
327	C	330	ARG	1	0.726	0.860	26.061	-0.117	-0.117	0.000	0.000	0.000	0.000
328	C	331	GLY	0	-0.013	0.004	27.650	-0.005	-0.005	0.000	0.000	0.000	0.000
329	C	332	ILE	0	-0.067	-0.022	26.451	-0.005	-0.005	0.000	0.000	0.000	0.000
330	C	333	LEU	0	-0.036	-0.011	26.075	0.004	0.004	0.000	0.000	0.000	0.000
331	C	334	VAL	0	0.051	0.016	21.204	0.002	0.002	0.000	0.000	0.000	0.000
332	C	335	VAL	0	-0.015	-0.008	23.268	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	336	PRO	0	-0.002	0.005	19.911	0.007	0.007	0.000	0.000	0.000	0.000
334	C	337	ASP	-1	-0.699	-0.840	16.747	0.150	0.150	0.000	0.000	0.000	0.000
335	C	338	ILE	0	-0.116	-0.076	17.016	-0.017	-0.017	0.000	0.000	0.000	0.000
336	C	339	LEU	0	-0.003	-0.007	19.603	-0.014	-0.014	0.000	0.000	0.000	0.000
337	C	340	ALA	0	0.014	-0.005	23.331	-0.008	-0.008	0.000	0.000	0.000	0.000
338	C	341	ASN	0	-0.008	0.012	19.708	-0.013	-0.013	0.000	0.000	0.000	0.000
339	C	342	ALA	0	0.009	-0.005	22.429	-0.002	-0.002	0.000	0.000	0.000	0.000
340	C	343	GLY	0	0.020	-0.001	23.590	-0.008	-0.008	0.000	0.000	0.000	0.000
341	C	344	GLY	0	0.012	0.010	24.918	-0.005	-0.005	0.000	0.000	0.000	0.000
342	C	345	VAL	0	0.031	-0.004	21.098	-0.006	-0.006	0.000	0.000	0.000	0.000
343	C	346	THR	0	0.015	0.012	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
344	C	347	VAL	0	0.012	0.008	27.454	-0.004	-0.004	0.000	0.000	0.000	0.000
345	C	348	SER	0	-0.044	-0.022	25.643	-0.005	-0.005	0.000	0.000	0.000	0.000
346	C	349	TYR	0	0.026	-0.006	27.473	-0.006	-0.006	0.000	0.000	0.000	0.000
347	C	350	PHE	0	0.027	-0.003	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
348	C	351	GLU	-1	-0.832	-0.861	30.196	-0.005	-0.005	0.000	0.000	0.000	0.000
349	C	352	TRP	0	0.020	0.010	28.998	0.000	0.000	0.000	0.000	0.000	0.000
350	C	353	VAL	0	-0.025	-0.015	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
351	C	354	GLN	0	-0.027	-0.024	33.863	0.000	0.000	0.000	0.000	0.000	0.000
352	C	355	ASP	-1	-0.768	-0.908	32.814	-0.012	-0.012	0.000	0.000	0.000	0.000
353	C	356	LEU	0	-0.087	-0.024	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	357	GLN	0	-0.071	-0.039	36.060	0.001	0.001	0.000	0.000	0.000	0.000
355	C	358	SER	0	-0.037	-0.028	38.626	0.001	0.001	0.000	0.000	0.000	0.000
356	C	359	PHE	0	-0.040	0.007	39.984	0.001	0.001	0.000	0.000	0.000	0.000
357	C	360	PHE	0	-0.016	-0.026	36.561	0.001	0.001	0.000	0.000	0.000	0.000
358	C	361	TRP	0	-0.022	-0.010	35.576	0.001	0.001	0.000	0.000	0.000	0.000
359	C	362	ASP	-1	-0.914	-0.963	39.962	0.009	0.009	0.000	0.000	0.000	0.000
360	C	363	LEU	0	0.027	-0.014	37.703	0.000	0.000	0.000	0.000	0.000	0.000
361	C	364	ASP	-1	-0.863	-0.924	39.197	0.017	0.017	0.000	0.000	0.000	0.000
362	C	365	GLN	0	0.009	0.012	40.168	0.000	0.000	0.000	0.000	0.000	0.000
363	C	366	VAL	0	0.008	0.008	34.358	0.001	0.001	0.000	0.000	0.000	0.000
364	C	367	ARG	1	0.824	0.894	35.303	-0.023	-0.023	0.000	0.000	0.000	0.000
365	C	368	ASN	0	0.014	0.002	36.152	0.003	0.003	0.000	0.000	0.000	0.000
366	C	369	ALA	0	-0.025	0.002	35.298	0.001	0.001	0.000	0.000	0.000	0.000
367	C	370	LEU	0	0.008	0.005	29.758	0.001	0.001	0.000	0.000	0.000	0.000
368	C	371	GLU	-1	-0.810	-0.910	32.460	0.035	0.035	0.000	0.000	0.000	0.000
369	C	372	LYS	1	0.908	0.963	34.349	-0.010	-0.010	0.000	0.000	0.000	0.000
370	C	373	MET	0	-0.024	-0.022	29.586	-0.001	-0.001	0.000	0.000	0.000	0.000
371	C	374	MET	0	-0.013	0.013	27.630	0.002	0.002	0.000	0.000	0.000	0.000
372	C	375	LYS	1	0.994	0.983	30.631	-0.026	-0.026	0.000	0.000	0.000	0.000
373	C	376	GLY	0	-0.031	-0.003	32.653	0.001	0.001	0.000	0.000	0.000	0.000
374	C	377	ALA	0	0.064	0.033	26.898	0.001	0.001	0.000	0.000	0.000	0.000
375	C	378	PHE	0	0.039	0.008	28.493	0.002	0.002	0.000	0.000	0.000	0.000
376	C	379	ASN	0	0.041	0.005	29.456	0.003	0.003	0.000	0.000	0.000	0.000
377	C	380	ASP	-1	-0.922	-0.953	28.983	0.019	0.019	0.000	0.000	0.000	0.000
378	C	381	VAL	0	-0.024	-0.025	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
379	C	382	MET	0	-0.004	0.003	27.325	0.002	0.002	0.000	0.000	0.000	0.000
380	C	383	LYS	1	0.960	0.980	29.728	-0.019	-0.019	0.000	0.000	0.000	0.000
381	C	384	VAL	0	-0.027	-0.006	25.114	-0.002	-0.002	0.000	0.000	0.000	0.000
382	C	385	LYS	1	0.965	0.979	26.389	-0.057	-0.057	0.000	0.000	0.000	0.000
383	C	386	GLU	-1	-0.927	-0.963	27.402	0.032	0.032	0.000	0.000	0.000	0.000
384	C	387	LYS	1	0.854	0.939	28.889	-0.011	-0.011	0.000	0.000	0.000	0.000
385	C	388	TYR	0	-0.030	-0.030	25.061	-0.004	-0.004	0.000	0.000	0.000	0.000
386	C	389	ASN	0	-0.032	0.006	26.522	0.001	0.001	0.000	0.000	0.000	0.000
387	C	390	VAL	0	-0.008	0.015	22.359	0.003	0.003	0.000	0.000	0.000	0.000
388	C	391	ASP	-1	-0.777	-0.890	20.012	0.095	0.095	0.000	0.000	0.000	0.000
389	C	392	MET	0	-0.020	-0.025	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
390	C	393	ARG	1	0.812	0.891	15.892	-0.171	-0.171	0.000	0.000	0.000	0.000
391	C	394	THR	0	-0.002	-0.026	18.640	-0.004	-0.004	0.000	0.000	0.000	0.000
392	C	395	ALA	0	-0.027	-0.008	19.609	-0.009	-0.009	0.000	0.000	0.000	0.000
393	C	396	ALA	0	-0.001	-0.003	20.701	-0.008	-0.008	0.000	0.000	0.000	0.000
394	C	397	TYR	0	-0.003	-0.017	14.540	-0.003	-0.003	0.000	0.000	0.000	0.000
395	C	398	ILE	0	0.044	0.036	19.100	-0.008	-0.008	0.000	0.000	0.000	0.000
396	C	399	LEU	0	-0.023	0.003	21.583	-0.007	-0.007	0.000	0.000	0.000	0.000
397	C	400	ALA	0	-0.040	-0.018	19.465	-0.006	-0.006	0.000	0.000	0.000	0.000
398	C	401	ILE	0	0.004	-0.020	16.709	-0.007	-0.007	0.000	0.000	0.000	0.000
399	C	402	ASP	-1	-0.951	-0.961	20.040	-0.010	-0.010	0.000	0.000	0.000	0.000
400	C	403	ARG	1	0.787	0.876	23.759	-0.023	-0.023	0.000	0.000	0.000	0.000
401	C	404	VAL	0	-0.023	-0.015	19.140	-0.006	-0.006	0.000	0.000	0.000	0.000
402	C	405	ALA	0	0.054	0.063	22.065	-0.009	-0.009	0.000	0.000	0.000	0.000
403	C	406	TYR	0	0.029	0.019	23.187	-0.006	-0.006	0.000	0.000	0.000	0.000
404	C	407	ALA	0	-0.021	-0.011	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
405	C	408	THR	0	-0.054	-0.060	22.056	-0.005	-0.005	0.000	0.000	0.000	0.000
406	C	409	LYS	1	0.873	0.937	24.737	0.024	0.024	0.000	0.000	0.000	0.000
407	C	410	LYS	1	0.876	0.943	27.470	0.021	0.021	0.000	0.000	0.000	0.000
408	C	411	ARG	1	0.909	0.986	26.181	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:SER)