FMO DATABASE

FMODB ID: QYG5Y

Calculation Name: 2PM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q04491

Base Structure: X-ray

Registration Date: 2023-09-19

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6191170.709449
FMO2-HF: Nuclear repulsion	6044501.532314
FMO2-HF: Total energy	-146669.177135
FMO2-MP2: Total energy	-147102.67137

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(A:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-1.501	3.877	1.039	-2.701	-3.718	-0.001

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	PHE	0	0.029	0.022	3.494	-0.819	1.751	0.027	-1.377	-1.220	0.003
4	A	8	SER	0	-0.003	-0.013	6.036	0.076	0.076	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.929	0.927	9.758	0.397	0.397	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.012	-0.003	12.388	0.022	0.022	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.034	-0.003	12.481	0.058	0.058	0.000	0.000	0.000	0.000
8	A	12	THR	0	-0.059	-0.003	13.287	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.022	-0.005	10.086	0.043	0.043	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.018	-0.002	11.810	0.046	0.046	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.018	0.002	6.503	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.001	0.020	11.975	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.031	-0.015	13.978	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.787	-0.893	14.077	0.127	0.127	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.866	0.918	13.671	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.041	0.010	9.617	0.107	0.107	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.001	-0.017	8.163	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.012	-0.001	8.329	0.125	0.125	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.046	-0.018	6.188	-0.101	-0.101	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.049	0.020	8.886	0.077	0.077	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.009	-0.008	9.605	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.070	0.052	11.678	0.045	0.045	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.044	-0.022	14.830	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.027	0.015	16.694	0.033	0.033	0.000	0.000	0.000	0.000
25	A	29	SER	0	0.066	0.028	18.394	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.008	-0.028	20.935	0.017	0.017	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.025	-0.020	19.205	0.029	0.029	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.010	-0.010	21.642	0.017	0.017	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.877	-0.931	19.783	-0.331	-0.331	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.002	0.003	21.640	0.011	0.011	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.064	-0.059	21.859	0.014	0.014	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.023	-0.006	24.625	0.010	0.010	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.030	0.038	19.634	0.026	0.026	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.079	-0.073	22.290	0.007	0.007	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.881	-0.947	21.638	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.039	-0.016	18.741	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.038	0.006	15.542	0.028	0.028	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.001	0.000	15.265	0.020	0.020	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.934	-0.971	11.538	-0.346	-0.346	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.030	0.025	10.926	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	45	TRP	0	-0.015	-0.027	5.845	0.002	0.002	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.038	0.009	6.771	0.038	0.038	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.002	0.001	3.523	-0.509	-0.040	0.026	-0.100	-0.396	0.000
44	A	48	LEU	0	-0.040	-0.010	4.527	0.456	0.574	-0.001	-0.005	-0.113	0.000
45	A	49	ALA	0	0.002	-0.019	7.000	0.044	0.044	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.001	-0.001	6.820	0.206	0.206	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.899	-0.951	6.182	0.603	0.603	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.039	-0.008	2.541	-0.469	0.047	0.488	-0.354	-0.650	-0.002
49	A	53	GLU	-1	-0.917	-0.943	4.378	-0.517	-0.462	-0.001	-0.020	-0.034	0.000
50	A	54	LYS	1	0.842	0.909	7.024	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	55	PRO	0	0.003	0.026	8.603	0.093	0.093	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.064	-0.017	9.998	0.052	0.052	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.012	-0.027	11.991	0.006	0.006	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.026	0.003	14.591	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.052	-0.039	15.822	0.027	0.027	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.021	-0.006	19.246	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.014	0.020	19.955	0.013	0.013	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.858	-0.893	22.807	-0.125	-0.125	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.073	-0.040	25.020	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.866	0.961	20.712	0.265	0.265	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.003	-0.001	18.316	0.010	0.010	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.034	-0.012	20.534	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.845	-0.945	18.966	-0.304	-0.304	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.016	-0.004	15.253	0.020	0.020	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.868	-0.930	17.093	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	70	TRP	0	0.055	0.015	13.276	0.016	0.016	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.001	-0.010	18.246	0.013	0.013	0.000	0.000	0.000	0.000
68	A	72	HIS	0	0.016	0.018	20.083	0.007	0.007	0.000	0.000	0.000	0.000
69	A	73	ASN	0	0.008	0.007	18.178	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.003	0.008	19.814	0.012	0.012	0.000	0.000	0.000	0.000
71	A	75	LYN	0	-0.061	0.030	16.933	0.009	0.009	0.000	0.000	0.000	0.000
72	A	76	ILE	0	0.012	-0.006	20.573	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.042	-0.010	15.980	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.001	0.011	19.615	0.005	0.005	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.016	0.010	20.347	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.001	-0.019	21.477	0.023	0.023	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.027	0.003	22.306	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.822	-0.927	24.494	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.045	-0.029	26.350	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.000	-0.026	29.556	0.008	0.008	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.003	-0.009	28.548	0.012	0.012	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.023	0.010	25.783	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.818	-0.910	24.103	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.011	-0.002	23.393	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.044	-0.040	19.089	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	SER	0	0.011	-0.035	21.443	0.009	0.009	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.017	0.002	16.577	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	ASN	0	-0.060	-0.023	19.454	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.913	-0.956	19.540	0.103	0.103	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.120	0.030	14.632	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.067	-0.060	11.680	0.013	0.013	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.103	-0.049	14.219	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.020	-0.021	17.394	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.001	0.037	16.280	0.005	0.005	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.019	0.008	18.248	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.040	0.022	21.847	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.077	-0.027	23.755	0.012	0.012	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.004	-0.003	26.498	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.886	0.933	27.141	0.109	0.109	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.064	-0.043	29.154	0.008	0.008	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.031	0.001	30.583	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.053	0.003	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	HIS	0	-0.028	-0.025	30.607	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.039	-0.046	34.415	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.091	-0.048	33.534	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.047	-0.087	30.303	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.018	0.047	25.972	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.912	0.982	23.262	0.241	0.241	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.002	-0.002	22.696	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.004	-0.028	21.919	0.023	0.023	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.891	0.960	20.215	0.171	0.171	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.035	0.009	21.177	0.021	0.021	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.062	-0.030	23.895	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.108	0.034	24.640	0.006	0.006	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.794	0.882	25.589	0.037	0.037	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.057	-0.033	29.051	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.838	-0.914	25.323	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	122	ASN	0	0.016	0.009	26.383	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.077	-0.030	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.004	0.019	24.175	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.028	-0.019	26.488	0.008	0.008	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.014	0.024	26.346	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.003	-0.009	27.798	0.011	0.011	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.065	0.021	28.858	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	129	ASN	0	0.012	0.014	30.510	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.042	-0.003	33.602	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.033	0.009	34.736	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.923	-0.923	33.747	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	133	ILE	0	0.043	0.036	31.590	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.076	-0.039	31.751	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.023	0.004	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	136	TRP	0	0.063	0.012	29.282	0.011	0.011	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.889	-0.944	31.024	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	138	MET	0	0.050	-0.008	26.467	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.036	-0.014	29.904	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.880	0.945	32.489	0.028	0.028	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.047	0.007	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	THR	0	0.037	0.003	29.919	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.993	-0.987	31.829	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.006	0.001	35.610	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	PRO	0	0.049	0.009	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.054	-0.025	35.276	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.055	0.016	37.495	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.001	0.028	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.036	-0.030	36.766	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.022	0.024	33.911	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.016	-0.007	35.646	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.017	-0.008	35.918	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.050	-0.021	35.612	0.005	0.005	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.012	-0.001	38.872	0.004	0.004	0.000	0.000	0.000	0.000
151	A	155	GLN	0	-0.045	-0.048	40.680	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.031	0.002	40.637	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	MET	0	-0.016	0.013	39.821	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.034	0.030	38.803	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.021	-0.031	39.208	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	VAL	0	-0.002	0.002	36.278	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.869	-0.912	33.686	-0.140	-0.140	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.773	-0.876	29.444	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.066	-0.020	28.922	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.010	0.005	25.938	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.005	0.000	24.087	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.002	0.009	24.861	0.018	0.018	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.016	0.012	24.281	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.007	-0.024	25.708	0.009	0.009	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.004	0.021	27.249	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	GLN	0	0.101	0.058	22.789	0.007	0.007	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.007	-0.014	27.649	0.012	0.012	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.105	-0.057	30.987	0.007	0.007	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.024	0.041	31.023	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	174	HIS	0	-0.122	-0.065	32.040	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.003	-0.003	33.391	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.043	0.020	29.638	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.022	-0.008	29.208	0.006	0.006	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.012	0.014	29.256	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	ALA	0	0.022	0.022	28.353	0.007	0.007	0.000	0.000	0.000	0.000
176	A	180	GLY	0	0.042	0.010	29.251	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.001	-0.008	30.077	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.001	0.022	32.380	0.007	0.007	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.079	-0.062	34.159	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.060	-0.040	35.781	0.007	0.007	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.060	0.062	32.000	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.021	-0.033	33.479	0.006	0.006	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.010	0.015	33.054	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	188	TRP	0	0.015	-0.019	33.516	0.010	0.010	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.754	-0.865	35.333	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.068	0.017	33.802	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.824	0.915	38.182	0.031	0.031	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.081	-0.035	41.131	0.003	0.003	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.884	0.940	40.625	0.037	0.037	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.986	1.003	40.406	0.048	0.048	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.812	-0.905	38.439	-0.074	-0.074	0.000	0.000	0.000	0.000
192	A	196	VAL	0	-0.087	-0.052	38.872	0.005	0.005	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.024	-0.030	37.890	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	HIS	0	0.043	0.024	38.202	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.011	0.020	33.140	0.004	0.004	0.000	0.000	0.000	0.000
196	A	200	SER	0	0.057	-0.002	36.576	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.086	0.067	34.566	0.007	0.007	0.000	0.000	0.000	0.000
198	A	202	THR	0	-0.064	-0.064	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.019	-0.013	38.853	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.066	0.056	36.244	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.074	-0.014	37.302	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	SER	0	0.008	-0.006	37.817	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	GLY	0	-0.034	-0.017	40.948	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.031	0.021	38.156	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.934	0.951	38.259	0.075	0.075	0.000	0.000	0.000	0.000
206	A	210	GLN	0	0.014	0.010	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	211	GLN	0	-0.020	-0.020	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.024	-0.009	30.583	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	213	SER	0	0.039	0.027	26.259	0.008	0.008	0.000	0.000	0.000	0.000
210	A	214	VAL	0	-0.043	-0.019	22.598	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.017	-0.011	25.610	0.015	0.015	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.824	-0.919	21.271	-0.167	-0.167	0.000	0.000	0.000	0.000
213	A	217	TRP	0	-0.041	-0.018	24.614	0.017	0.017	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.005	0.019	24.869	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	219	PRO	0	-0.010	0.003	23.041	0.007	0.007	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.880	0.931	25.090	0.025	0.025	0.000	0.000	0.000	0.000
217	A	221	ASN	0	-0.026	-0.018	28.525	0.006	0.006	0.000	0.000	0.000	0.000
218	A	222	SER	0	0.017	0.008	30.944	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.091	-0.044	33.216	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.881	0.938	30.481	0.054	0.054	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.015	0.024	28.656	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.001	0.002	25.470	0.004	0.004	0.000	0.000	0.000	0.000
223	A	227	THR	0	-0.030	-0.028	27.524	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.016	0.023	24.826	0.003	0.003	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.032	-0.015	26.987	0.008	0.008	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.023	0.015	27.329	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	231	SER	0	-0.046	-0.049	28.871	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.854	-0.963	28.262	-0.224	-0.224	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.032	-0.026	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.929	-0.924	30.672	-0.116	-0.116	0.000	0.000	0.000	0.000
231	A	235	PRO	0	-0.004	0.020	26.485	0.007	0.007	0.000	0.000	0.000	0.000
232	A	236	SER	0	0.031	-0.007	28.254	0.006	0.006	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.018	-0.001	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.034	-0.034	27.384	0.006	0.006	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.000	0.013	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	TRP	0	0.038	0.009	30.744	0.013	0.013	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.704	-0.874	32.902	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.005	0.004	34.368	0.003	0.003	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.901	0.944	36.560	0.039	0.039	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.091	-0.071	39.205	0.002	0.002	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.022	0.026	38.630	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.061	-0.025	39.664	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.032	-0.034	38.942	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.037	0.017	34.225	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.031	-0.010	33.271	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	GLN	0	0.063	0.030	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.029	-0.014	31.290	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.003	0.029	24.758	0.005	0.005	0.000	0.000	0.000	0.000
249	A	253	ASN	0	0.070	0.027	28.035	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	254	GLN	0	-0.036	-0.032	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.027	0.016	24.598	0.004	0.004	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.008	0.014	19.282	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.050	-0.028	24.225	0.009	0.009	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.992	0.991	24.993	0.246	0.246	0.000	0.000	0.000	0.000
255	A	259	GLY	0	-0.002	-0.008	25.549	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.020	0.014	22.388	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.100	-0.043	20.129	0.015	0.015	0.000	0.000	0.000	0.000
258	A	262	SER	0	-0.006	0.000	17.214	0.016	0.016	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.014	-0.012	19.332	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.867	-0.921	15.572	-0.267	-0.267	0.000	0.000	0.000	0.000
261	A	265	TRP	0	-0.019	-0.016	18.300	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.072	-0.040	16.477	0.025	0.025	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.079	0.039	18.716	0.002	0.002	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.034	-0.025	16.969	0.022	0.022	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.771	-0.906	20.315	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.885	-0.947	21.790	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	271	HIS	1	0.800	0.909	23.533	0.023	0.023	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.068	0.043	17.530	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.037	-0.007	19.665	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.004	0.013	13.071	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.061	-0.049	17.294	0.031	0.031	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.038	0.024	15.795	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.068	0.016	17.847	0.045	0.045	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.838	0.942	19.798	0.203	0.203	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.825	-0.917	20.871	-0.316	-0.316	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.019	-0.006	17.175	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.088	-0.066	16.545	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.058	0.032	12.540	0.013	0.013	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.047	-0.016	15.647	0.030	0.030	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.021	0.013	15.793	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	285	TRP	0	-0.006	-0.009	18.153	0.039	0.039	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.098	0.033	21.698	0.008	0.008	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.039	-0.038	23.339	0.007	0.007	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.950	-0.942	26.375	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.007	-0.011	29.020	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.047	-0.021	27.631	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-1.000	-0.984	26.052	-0.064	-0.064	0.000	0.000	0.000	0.000
288	A	292	GLN	0	0.025	0.000	22.396	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.013	0.013	19.905	0.009	0.009	0.000	0.000	0.000	0.000
290	A	294	SER	0	-0.037	-0.025	16.022	0.025	0.025	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.013	-0.001	17.229	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	296	PHE	0	-0.001	-0.005	10.998	0.025	0.025	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.034	-0.016	11.677	0.016	0.016	0.000	0.000	0.000	0.000
294	A	298	ALA	0	0.057	0.046	12.070	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.870	0.952	8.781	1.622	1.622	0.000	0.000	0.000	0.000
296	A	300	GLY	0	0.011	0.004	12.852	0.042	0.042	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.165	-0.122	16.502	0.088	0.088	0.000	0.000	0.000	0.000
298	A	302	TRP	0	0.054	0.061	18.707	0.020	0.020	0.000	0.000	0.000	0.000
299	A	303	CYS	0	0.024	0.005	14.687	-0.071	-0.071	0.000	0.000	0.000	0.000
300	A	304	PHE	0	-0.002	0.028	15.420	0.054	0.054	0.000	0.000	0.000	0.000
301	A	305	LYS	1	0.934	0.969	14.081	0.436	0.436	0.000	0.000	0.000	0.000
302	A	306	THR	0	0.037	-0.006	12.219	-0.132	-0.132	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.828	0.927	11.796	0.451	0.451	0.000	0.000	0.000	0.000
304	A	308	PHE	0	0.112	0.054	11.046	-0.125	-0.125	0.000	0.000	0.000	0.000
305	A	309	ALA	0	0.003	-0.017	9.342	0.002	0.002	0.000	0.000	0.000	0.000
306	A	310	PRO	0	-0.058	-0.011	11.350	0.051	0.051	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.898	-0.960	13.974	0.088	0.088	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.040	-0.022	10.741	0.071	0.071	0.000	0.000	0.000	0.000
309	A	313	PRO	0	0.085	0.039	11.222	0.009	0.009	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.881	-0.931	11.489	0.172	0.172	0.000	0.000	0.000	0.000
311	A	315	LEU	0	-0.065	-0.034	5.795	0.029	0.029	0.000	0.000	0.000	0.000
312	A	316	PHE	0	0.004	0.002	7.630	0.010	0.010	0.000	0.000	0.000	0.000
313	A	317	ALA	0	0.000	0.012	6.998	-0.447	-0.447	0.000	0.000	0.000	0.000
314	A	318	CYS	0	-0.047	-0.027	8.142	0.470	0.470	0.000	0.000	0.000	0.000
315	A	319	ALA	0	-0.021	0.005	10.411	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	320	SER	0	0.052	-0.020	12.127	0.109	0.109	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.058	0.018	14.640	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.826	-0.896	14.911	-0.599	-0.599	0.000	0.000	0.000	0.000
319	A	323	ASN	0	-0.090	-0.051	12.971	0.084	0.084	0.000	0.000	0.000	0.000
320	A	324	LYS	1	0.929	0.987	8.930	1.232	1.232	0.000	0.000	0.000	0.000
321	A	325	ILE	0	-0.034	0.019	7.127	0.068	0.068	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.882	-0.929	5.382	-2.586	-2.586	0.000	0.000	0.000	0.000
323	A	327	VAL	0	-0.037	-0.016	2.439	0.476	1.679	0.483	-0.550	-1.136	0.000
324	A	328	GLN	0	-0.009	-0.009	3.444	-1.835	-1.388	0.017	-0.295	-0.169	-0.002
325	A	329	THR	0	0.029	0.012	5.671	0.462	0.462	0.000	0.000	0.000	0.000
326	A	330	LEU	0	-0.018	-0.010	8.060	-0.120	-0.120	0.000	0.000	0.000	0.000
327	A	331	GLN	0	-0.059	-0.059	10.838	-0.037	-0.037	0.000	0.000	0.000	0.000
328	A	332	ASN	0	0.014	-0.017	9.592	0.185	0.185	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.081	-0.025	11.476	-0.081	-0.081	0.000	0.000	0.000	0.000
330	A	334	THR	0	0.047	0.023	14.524	0.027	0.027	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.033	-0.001	13.071	0.076	0.076	0.000	0.000	0.000	0.000
332	A	336	THR	0	-0.035	-0.023	16.579	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	337	LEU	0	-0.078	-0.033	15.572	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	338	ASP	-1	-0.890	-0.930	14.791	0.223	0.223	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.996	-1.002	16.604	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	362	SER	0	-0.017	-0.017	14.904	0.012	0.012	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.922	0.942	15.067	0.254	0.254	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.774	-0.858	12.046	-0.081	-0.081	0.000	0.000	0.000	0.000
339	A	365	LYS	1	0.928	0.948	12.095	0.082	0.082	0.000	0.000	0.000	0.000
340	A	366	PRO	0	-0.058	0.001	14.371	0.052	0.052	0.000	0.000	0.000	0.000
341	A	367	SER	0	0.026	-0.017	17.662	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	368	VAL	0	-0.053	-0.014	19.268	0.019	0.019	0.000	0.000	0.000	0.000
343	A	369	PHE	0	0.040	0.008	22.513	0.012	0.012	0.000	0.000	0.000	0.000
344	A	370	HIS	0	-0.034	0.026	21.379	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	371	LEU	0	0.024	-0.029	15.277	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	372	GLN	0	-0.032	-0.022	19.554	0.018	0.018	0.000	0.000	0.000	0.000
347	A	373	ALA	0	-0.002	0.007	20.205	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	374	PRO	0	0.086	0.051	17.124	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	375	THR	0	-0.002	-0.009	20.261	0.024	0.024	0.000	0.000	0.000	0.000
350	A	376	TRP	0	-0.029	-0.008	15.199	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	377	TYR	0	-0.038	-0.022	15.645	0.030	0.030	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.060	-0.019	22.035	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	GLU	-1	-0.930	-0.969	25.712	0.137	0.137	0.000	0.000	0.000	0.000
354	A	380	PRO	0	-0.041	-0.023	27.509	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	381	SER	0	-0.048	-0.015	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	382	PRO	0	0.010	-0.010	31.550	0.001	0.001	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.061	0.042	30.825	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	384	ALA	0	-0.008	0.003	32.640	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	385	HIS	0	-0.010	-0.013	31.704	0.013	0.013	0.000	0.000	0.000	0.000
360	A	386	TRP	0	0.008	0.017	36.560	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	387	ALA	0	0.017	-0.013	38.865	0.004	0.004	0.000	0.000	0.000	0.000
362	A	388	PHE	0	-0.019	-0.019	41.420	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	389	GLY	0	0.037	0.015	44.597	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	390	GLY	0	-0.010	0.003	44.788	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	391	LYS	1	0.909	0.957	44.230	-0.065	-0.065	0.000	0.000	0.000	0.000
366	A	392	LEU	0	-0.031	-0.015	38.889	0.005	0.005	0.000	0.000	0.000	0.000
367	A	393	VAL	0	-0.025	-0.020	38.396	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	394	GLN	0	-0.006	-0.021	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	395	ILE	0	0.045	0.035	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	396	THR	0	-0.008	-0.028	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	397	PRO	0	-0.014	-0.023	37.941	0.001	0.001	0.000	0.000	0.000	0.000
372	A	398	ASP	-1	-0.779	-0.889	39.337	0.037	0.037	0.000	0.000	0.000	0.000
373	A	399	GLY	0	-0.055	-0.018	35.643	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	400	LYS	1	0.893	0.950	35.855	-0.025	-0.025	0.000	0.000	0.000	0.000
375	A	401	GLY	0	-0.010	0.004	38.435	0.000	0.000	0.000	0.000	0.000	0.000
376	A	402	VAL	0	0.003	0.028	38.471	0.002	0.002	0.000	0.000	0.000	0.000
377	A	403	SER	0	-0.023	-0.009	40.602	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	404	ILE	0	0.008	0.004	41.923	0.004	0.004	0.000	0.000	0.000	0.000
379	A	405	THR	0	-0.016	-0.010	44.267	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	406	ASN	0	0.009	0.011	45.616	0.005	0.005	0.000	0.000	0.000	0.000
381	A	407	PRO	0	-0.003	0.019	44.279	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	408	LYS	1	0.986	0.989	47.489	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	409	ILE	0	0.039	0.017	46.321	0.000	0.000	0.000	0.000	0.000	0.000
384	A	410	SER	0	-0.037	-0.009	48.238	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)